Showing NP-Card for Escin IVg (NP0025708)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 17:45:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:50:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0025708 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Escin IVg | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,10-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Escin IVg is found in Aesculus chinensis. It was first documented in 2001 (Zhao, J., et al.). Based on a literature review very few articles have been published on (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,10-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0025708 (Escin IVg)
Mrv1652306192119453D
160167 0 0 0 0 999 V2000
7.7451 -0.7816 -9.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2094 -1.6772 -8.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5344 -2.8357 -8.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1628 -3.4648 -9.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0798 -3.6319 -7.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6206 -4.7623 -7.3511 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1970 -2.9225 -6.1126 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9158 -3.5981 -4.8513 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1281 -3.3008 -3.9422 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3205 -3.7784 -4.5818 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0093 -3.9396 -2.5421 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0628 -5.4807 -2.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1893 -3.4701 -1.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6962 -3.4498 -1.9053 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4388 -3.7196 -2.7560 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1514 -3.2261 -2.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1940 -4.1103 -1.7461 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8196 -3.7672 -1.2525 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5442 -2.2607 -1.0361 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9894 -1.8987 -0.8046 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8625 -2.2353 -2.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5238 -2.7450 0.3887 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8622 -2.2709 0.9491 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8266 -0.7978 1.3581 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1196 -0.4368 1.8769 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2491 -0.6633 3.2856 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6164 -1.0023 3.5469 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5539 0.0443 3.2526 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2708 -0.2420 1.9338 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0489 0.5294 1.3882 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9613 -1.4592 1.4245 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9697 1.4654 3.1960 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0535 2.3824 3.4144 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0106 3.5488 2.5851 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2159 4.5246 3.2594 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1604 5.7697 2.5480 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2024 6.7215 3.2784 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9451 7.9021 2.5270 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5684 6.3764 2.4396 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5465 7.6221 1.7337 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4839 5.3923 1.7142 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8177 5.9251 1.6930 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4665 4.0248 2.3956 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2439 3.1319 1.5807 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9205 1.5900 4.3021 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3236 2.8959 4.3160 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7940 0.5590 4.1214 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4096 0.1193 5.4427 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9924 0.1838 5.6445 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3168 -0.6130 4.6742 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1120 -0.5973 4.8518 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7691 -1.3535 3.6869 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4375 -2.7409 3.6879 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4793 -1.1926 6.2175 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8918 -1.1602 6.4288 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2195 -0.3968 7.3215 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0537 -1.0168 8.5877 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7231 -0.3401 7.0676 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3276 0.4970 8.0652 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4136 0.1442 0.1775 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2118 1.5629 0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5161 0.2713 -0.9027 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6952 0.8879 -0.3930 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0402 -0.3791 -0.3945 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4034 0.5072 -1.4836 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0720 0.1451 -1.7017 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3453 -1.3491 -2.0513 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8589 -1.5638 -3.5068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9329 -1.7171 -1.9332 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4702 -1.3180 -0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8308 -0.9572 -2.9571 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1975 -1.6526 -4.2851 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2797 -0.8802 -4.8200 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5328 -3.1860 -4.2257 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4307 -3.9450 -5.0448 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3410 -3.5036 -6.3935 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6403 -1.1869 -10.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2319 0.1843 -9.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8119 -0.6055 -9.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4274 -1.3069 -7.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0910 -3.6920 -9.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7173 -4.3982 -9.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3636 -2.8241 -10.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9177 -4.6796 -5.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2562 -2.2159 -3.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3753 -3.3174 -5.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0225 -5.8350 -2.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9461 -5.9030 -1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2773 -5.9133 -3.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0985 -3.8595 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2260 -2.3767 -1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1507 -3.8107 -2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8158 -2.3783 -1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5687 -3.9082 -0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3693 -4.8149 -2.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3690 -5.1762 -1.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6652 -4.3010 -0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1131 -4.1987 -1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9854 -2.0521 -0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4472 -3.0460 -2.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8640 -2.5767 -1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0074 -1.3836 -2.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6252 -3.7969 0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7933 -2.7262 1.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1150 -2.8906 1.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6795 -2.4476 0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0760 -0.6798 2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6746 -1.5491 3.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3317 -0.0232 4.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3232 -1.9059 2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5046 1.6619 2.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5764 3.3102 1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7538 5.5976 1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2452 6.2228 3.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6042 7.0061 4.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8073 8.2062 2.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9744 6.5804 3.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4866 7.8052 1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1868 5.3025 0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3775 5.1844 1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9770 4.0808 3.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9025 2.2174 1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4017 1.4781 5.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0565 3.5454 4.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9425 1.0458 3.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6852 1.2348 5.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4578 0.4434 4.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4120 -0.9448 2.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8595 -1.2555 3.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0430 -3.1747 4.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1649 -2.2414 6.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0118 -1.3503 7.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2012 0.6142 7.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5498 -0.5781 9.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1601 -1.3382 7.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2551 0.6188 7.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3629 1.5792 1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0310 2.3163 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0923 1.8978 1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8230 -0.6917 -1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1743 0.8889 -1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0310 0.2766 0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3551 -0.2937 0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4255 1.5595 -1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9559 0.4583 -2.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4739 0.8015 -2.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5871 0.4228 -0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4580 -0.9923 -4.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1575 -1.2086 -3.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8750 -2.6125 -3.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9071 -1.7652 0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5027 -1.6345 -0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4782 -0.2328 -0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7765 -0.6714 -2.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3952 0.0211 -3.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3688 -1.4845 -4.9783 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4056 -1.1926 -5.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4393 -3.8067 -4.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6177 -5.0264 -5.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6743 -4.2385 -6.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
20 64 1 0 0 0 0
19 18 1 0 0 0 0
67 69 1 0 0 0 0
45 32 1 0 0 0 0
60 62 1 6 0 0 0
32 28 1 0 0 0 0
60 61 1 0 0 0 0
16 69 1 0 0 0 0
28 27 1 0 0 0 0
27 26 1 0 0 0 0
32 33 1 0 0 0 0
16 15 1 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 74 1 0 0 0 0
15 74 1 0 0 0 0
45 46 1 0 0 0 0
47 48 1 0 0 0 0
29 31 1 0 0 0 0
15 14 1 0 0 0 0
74 8 1 0 0 0 0
8 9 1 0 0 0 0
9 11 1 0 0 0 0
11 14 1 0 0 0 0
29 30 2 0 0 0 0
11 12 1 6 0 0 0
24 25 1 0 0 0 0
37 38 1 0 0 0 0
67 68 1 6 0 0 0
36 39 1 0 0 0 0
74 75 1 6 0 0 0
36 35 1 0 0 0 0
11 13 1 0 0 0 0
35 34 1 0 0 0 0
69 70 1 1 0 0 0
34 43 1 0 0 0 0
72 73 1 0 0 0 0
43 41 1 0 0 0 0
75 76 1 0 0 0 0
41 39 1 0 0 0 0
8 7 1 0 0 0 0
7 5 1 0 0 0 0
34 33 1 0 0 0 0
5 3 1 0 0 0 0
3 2 2 0 0 0 0
36 37 1 0 0 0 0
2 1 1 0 0 0 0
47 26 1 0 0 0 0
3 4 1 0 0 0 0
47 45 1 0 0 0 0
5 6 2 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
23 24 1 0 0 0 0
23 22 1 0 0 0 0
20 21 1 6 0 0 0
24 60 1 0 0 0 0
20 19 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
56 54 1 0 0 0 0
56 58 1 0 0 0 0
58 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 54 1 0 0 0 0
49 48 1 0 0 0 0
58 59 1 0 0 0 0
56 57 1 0 0 0 0
19 67 1 0 0 0 0
52 53 1 0 0 0 0
60 64 1 0 0 0 0
9 10 1 0 0 0 0
20 22 1 0 0 0 0
62 63 1 0 0 0 0
39 40 1 0 0 0 0
41 42 1 0 0 0 0
43 44 1 0 0 0 0
26 25 1 0 0 0 0
28 29 1 0 0 0 0
54 55 1 0 0 0 0
51 52 1 0 0 0 0
40118 1 0 0 0 0
39117 1 1 0 0 0
34112 1 6 0 0 0
42120 1 0 0 0 0
41119 1 6 0 0 0
36113 1 6 0 0 0
37114 1 0 0 0 0
37115 1 0 0 0 0
44122 1 0 0 0 0
43121 1 1 0 0 0
38116 1 0 0 0 0
26108 1 1 0 0 0
32111 1 6 0 0 0
45123 1 1 0 0 0
46124 1 0 0 0 0
47125 1 6 0 0 0
28109 1 1 0 0 0
31110 1 0 0 0 0
23105 1 0 0 0 0
23106 1 0 0 0 0
24107 1 1 0 0 0
22103 1 0 0 0 0
22104 1 0 0 0 0
64143 1 1 0 0 0
65144 1 0 0 0 0
65145 1 0 0 0 0
66146 1 0 0 0 0
66147 1 0 0 0 0
19 99 1 1 0 0 0
17 96 1 0 0 0 0
18 97 1 0 0 0 0
18 98 1 0 0 0 0
21100 1 0 0 0 0
21101 1 0 0 0 0
21102 1 0 0 0 0
62140 1 0 0 0 0
62141 1 0 0 0 0
61137 1 0 0 0 0
61138 1 0 0 0 0
61139 1 0 0 0 0
71154 1 0 0 0 0
71155 1 0 0 0 0
72156 1 6 0 0 0
15 95 1 6 0 0 0
8 84 1 6 0 0 0
9 85 1 1 0 0 0
14 93 1 0 0 0 0
14 94 1 0 0 0 0
12 87 1 0 0 0 0
12 88 1 0 0 0 0
12 89 1 0 0 0 0
68148 1 0 0 0 0
68149 1 0 0 0 0
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75158 1 0 0 0 0
75159 1 0 0 0 0
13 90 1 0 0 0 0
13 91 1 0 0 0 0
13 92 1 0 0 0 0
70151 1 0 0 0 0
70152 1 0 0 0 0
70153 1 0 0 0 0
73157 1 0 0 0 0
76160 1 0 0 0 0
2 80 1 0 0 0 0
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49126 1 1 0 0 0
52128 1 0 0 0 0
52129 1 0 0 0 0
51127 1 1 0 0 0
58135 1 6 0 0 0
59136 1 0 0 0 0
56133 1 1 0 0 0
57134 1 0 0 0 0
53130 1 0 0 0 0
10 86 1 0 0 0 0
63142 1 0 0 0 0
M END
3D MOL for NP0025708 (Escin IVg)
RDKit 3D
160167 0 0 0 0 0 0 0 0999 V2000
7.7451 -0.7816 -9.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2094 -1.6772 -8.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5344 -2.8357 -8.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1628 -3.4648 -9.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0798 -3.6319 -7.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6206 -4.7623 -7.3511 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1970 -2.9225 -6.1126 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9158 -3.5981 -4.8513 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1281 -3.3008 -3.9422 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3205 -3.7784 -4.5818 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0093 -3.9396 -2.5421 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0628 -5.4807 -2.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1893 -3.4701 -1.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6962 -3.4498 -1.9053 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4388 -3.7196 -2.7560 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1514 -3.2261 -2.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1940 -4.1103 -1.7461 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8196 -3.7672 -1.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5442 -2.2607 -1.0361 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9894 -1.8987 -0.8046 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8625 -2.2353 -2.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5238 -2.7450 0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8622 -2.2709 0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8266 -0.7978 1.3581 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1196 -0.4368 1.8769 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2491 -0.6633 3.2856 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6164 -1.0023 3.5469 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5539 0.0443 3.2526 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2708 -0.2420 1.9338 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0489 0.5294 1.3882 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.9697 1.4654 3.1960 C 0 0 1 0 0 0 0 0 0 0 0 0
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60 62 1 6
32 28 1 0
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27 26 1 0
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16 15 1 0
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72 74 1 0
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69 70 1 1
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5 3 1 0
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36 37 1 0
2 1 1 0
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17 18 1 0
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53130 1 0
10 86 1 0
63142 1 0
M END
3D SDF for NP0025708 (Escin IVg)
Mrv1652306192119453D
160167 0 0 0 0 999 V2000
7.7451 -0.7816 -9.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2094 -1.6772 -8.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5344 -2.8357 -8.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1628 -3.4648 -9.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0798 -3.6319 -7.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6206 -4.7623 -7.3511 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1970 -2.9225 -6.1126 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9158 -3.5981 -4.8513 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1281 -3.3008 -3.9422 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3205 -3.7784 -4.5818 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0093 -3.9396 -2.5421 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0628 -5.4807 -2.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1893 -3.4701 -1.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6962 -3.4498 -1.9053 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4388 -3.7196 -2.7560 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1514 -3.2261 -2.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1940 -4.1103 -1.7461 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8196 -3.7672 -1.2525 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5442 -2.2607 -1.0361 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9894 -1.8987 -0.8046 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8625 -2.2353 -2.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5238 -2.7450 0.3887 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8622 -2.2709 0.9491 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8266 -0.7978 1.3581 C 0 0 2 0 0 0 0 0 0 0 0 0
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-7.0535 2.3824 3.4144 O 0 0 0 0 0 0 0 0 0 0 0 0
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-9.2439 3.1319 1.5807 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9205 1.5900 4.3021 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3236 2.8959 4.3160 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7940 0.5590 4.1214 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4096 0.1193 5.4427 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9924 0.1838 5.6445 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.1120 -0.5973 4.8518 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7691 -1.3535 3.6869 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.4793 -1.1926 6.2175 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.5161 0.2713 -0.9027 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.4034 0.5072 -1.4836 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0720 0.1451 -1.7017 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3453 -1.3491 -2.0513 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8589 -1.5638 -3.5068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9329 -1.7171 -1.9332 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4702 -1.3180 -0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8308 -0.9572 -2.9571 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1975 -1.6526 -4.2851 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2797 -0.8802 -4.8200 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5328 -3.1860 -4.2257 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4307 -3.9450 -5.0448 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3410 -3.5036 -6.3935 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6403 -1.1869 -10.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.3753 -3.3174 -5.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.9461 -5.9030 -1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2773 -5.9133 -3.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0985 -3.8595 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2260 -2.3767 -1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1507 -3.8107 -2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.5687 -3.9082 -0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3693 -4.8149 -2.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3690 -5.1762 -1.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6652 -4.3010 -0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1131 -4.1987 -1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9854 -2.0521 -0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4472 -3.0460 -2.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6252 -3.7969 0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.1868 5.3025 0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3775 5.1844 1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9770 4.0808 3.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9025 2.2174 1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4017 1.4781 5.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0565 3.5454 4.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9425 1.0458 3.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6852 1.2348 5.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4578 0.4434 4.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4120 -0.9448 2.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8595 -1.2555 3.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0430 -3.1747 4.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1649 -2.2414 6.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0118 -1.3503 7.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2012 0.6142 7.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5498 -0.5781 9.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1601 -1.3382 7.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2551 0.6188 7.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3629 1.5792 1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0310 2.3163 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0923 1.8978 1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8230 -0.6917 -1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1743 0.8889 -1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0310 0.2766 0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3551 -0.2937 0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4255 1.5595 -1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9559 0.4583 -2.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4739 0.8015 -2.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5871 0.4228 -0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4580 -0.9923 -4.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1575 -1.2086 -3.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8750 -2.6125 -3.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9071 -1.7652 0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5027 -1.6345 -0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4782 -0.2328 -0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7765 -0.6714 -2.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3952 0.0211 -3.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3688 -1.4845 -4.9783 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4056 -1.1926 -5.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4393 -3.8067 -4.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6177 -5.0264 -5.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6743 -4.2385 -6.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
20 64 1 0 0 0 0
19 18 1 0 0 0 0
67 69 1 0 0 0 0
45 32 1 0 0 0 0
60 62 1 6 0 0 0
32 28 1 0 0 0 0
60 61 1 0 0 0 0
16 69 1 0 0 0 0
28 27 1 0 0 0 0
27 26 1 0 0 0 0
32 33 1 0 0 0 0
16 15 1 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 74 1 0 0 0 0
15 74 1 0 0 0 0
45 46 1 0 0 0 0
47 48 1 0 0 0 0
29 31 1 0 0 0 0
15 14 1 0 0 0 0
74 8 1 0 0 0 0
8 9 1 0 0 0 0
9 11 1 0 0 0 0
11 14 1 0 0 0 0
29 30 2 0 0 0 0
11 12 1 6 0 0 0
24 25 1 0 0 0 0
37 38 1 0 0 0 0
67 68 1 6 0 0 0
36 39 1 0 0 0 0
74 75 1 6 0 0 0
36 35 1 0 0 0 0
11 13 1 0 0 0 0
35 34 1 0 0 0 0
69 70 1 1 0 0 0
34 43 1 0 0 0 0
72 73 1 0 0 0 0
43 41 1 0 0 0 0
75 76 1 0 0 0 0
41 39 1 0 0 0 0
8 7 1 0 0 0 0
7 5 1 0 0 0 0
34 33 1 0 0 0 0
5 3 1 0 0 0 0
3 2 2 0 0 0 0
36 37 1 0 0 0 0
2 1 1 0 0 0 0
47 26 1 0 0 0 0
3 4 1 0 0 0 0
47 45 1 0 0 0 0
5 6 2 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
23 24 1 0 0 0 0
23 22 1 0 0 0 0
20 21 1 6 0 0 0
24 60 1 0 0 0 0
20 19 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
56 54 1 0 0 0 0
56 58 1 0 0 0 0
58 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 54 1 0 0 0 0
49 48 1 0 0 0 0
58 59 1 0 0 0 0
56 57 1 0 0 0 0
19 67 1 0 0 0 0
52 53 1 0 0 0 0
60 64 1 0 0 0 0
9 10 1 0 0 0 0
20 22 1 0 0 0 0
62 63 1 0 0 0 0
39 40 1 0 0 0 0
41 42 1 0 0 0 0
43 44 1 0 0 0 0
26 25 1 0 0 0 0
28 29 1 0 0 0 0
54 55 1 0 0 0 0
51 52 1 0 0 0 0
40118 1 0 0 0 0
39117 1 1 0 0 0
34112 1 6 0 0 0
42120 1 0 0 0 0
41119 1 6 0 0 0
36113 1 6 0 0 0
37114 1 0 0 0 0
37115 1 0 0 0 0
44122 1 0 0 0 0
43121 1 1 0 0 0
38116 1 0 0 0 0
26108 1 1 0 0 0
32111 1 6 0 0 0
45123 1 1 0 0 0
46124 1 0 0 0 0
47125 1 6 0 0 0
28109 1 1 0 0 0
31110 1 0 0 0 0
23105 1 0 0 0 0
23106 1 0 0 0 0
24107 1 1 0 0 0
22103 1 0 0 0 0
22104 1 0 0 0 0
64143 1 1 0 0 0
65144 1 0 0 0 0
65145 1 0 0 0 0
66146 1 0 0 0 0
66147 1 0 0 0 0
19 99 1 1 0 0 0
17 96 1 0 0 0 0
18 97 1 0 0 0 0
18 98 1 0 0 0 0
21100 1 0 0 0 0
21101 1 0 0 0 0
21102 1 0 0 0 0
62140 1 0 0 0 0
62141 1 0 0 0 0
61137 1 0 0 0 0
61138 1 0 0 0 0
61139 1 0 0 0 0
71154 1 0 0 0 0
71155 1 0 0 0 0
72156 1 6 0 0 0
15 95 1 6 0 0 0
8 84 1 6 0 0 0
9 85 1 1 0 0 0
14 93 1 0 0 0 0
14 94 1 0 0 0 0
12 87 1 0 0 0 0
12 88 1 0 0 0 0
12 89 1 0 0 0 0
68148 1 0 0 0 0
68149 1 0 0 0 0
68150 1 0 0 0 0
75158 1 0 0 0 0
75159 1 0 0 0 0
13 90 1 0 0 0 0
13 91 1 0 0 0 0
13 92 1 0 0 0 0
70151 1 0 0 0 0
70152 1 0 0 0 0
70153 1 0 0 0 0
73157 1 0 0 0 0
76160 1 0 0 0 0
2 80 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
4 81 1 0 0 0 0
4 82 1 0 0 0 0
4 83 1 0 0 0 0
55132 1 0 0 0 0
54131 1 6 0 0 0
49126 1 1 0 0 0
52128 1 0 0 0 0
52129 1 0 0 0 0
51127 1 1 0 0 0
58135 1 6 0 0 0
59136 1 0 0 0 0
56133 1 1 0 0 0
57134 1 0 0 0 0
53130 1 0 0 0 0
10 86 1 0 0 0 0
63142 1 0 0 0 0
M END
> <DATABASE_ID>
NP0025708
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]5(C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C53H84O23/c1-9-22(2)44(69)76-42-41(66)48(3,4)16-24-23-10-11-28-49(5)14-13-30(50(6,20-56)27(49)12-15-51(28,7)52(23,8)17-29(58)53(24,42)21-57)72-47-39(74-46-36(64)34(62)32(60)26(19-55)71-46)37(65)38(40(75-47)43(67)68)73-45-35(63)33(61)31(59)25(18-54)70-45/h9-10,24-42,45-47,54-66H,11-21H2,1-8H3,(H,67,68)/b22-9+/t24-,25+,26+,27+,28+,29+,30-,31+,32+,33-,34-,35+,36+,37-,38-,39+,40-,41-,42-,45-,46-,47+,49-,50+,51+,52+,53-/m0/s1
> <INCHI_KEY>
WEAAQIOIPSOYBH-ZSLNAYKLSA-N
> <FORMULA>
C53H84O23
> <MOLECULAR_WEIGHT>
1089.232
> <EXACT_MASS>
1088.540338965
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
160
> <JCHEM_AVERAGE_POLARIZABILITY>
115.01954736146999
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,10-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.70
> <JCHEM_LOGP>
-1.3183149243333308
> <ALOGPS_LOGS>
-2.88
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.904149483257452
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3492294373675984
> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377595753688
> <JCHEM_POLAR_SURFACE_AREA>
381.9700000000001
> <JCHEM_REFRACTIVITY>
260.63230000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.44e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,10-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0025708 (Escin IVg)
RDKit 3D
160167 0 0 0 0 0 0 0 0999 V2000
7.7451 -0.7816 -9.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2094 -1.6772 -8.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5344 -2.8357 -8.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1628 -3.4648 -9.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0798 -3.6319 -7.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6206 -4.7623 -7.3511 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1970 -2.9225 -6.1126 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9158 -3.5981 -4.8513 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1281 -3.3008 -3.9422 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3205 -3.7784 -4.5818 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0093 -3.9396 -2.5421 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0628 -5.4807 -2.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1893 -3.4701 -1.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6962 -3.4498 -1.9053 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4388 -3.7196 -2.7560 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1514 -3.2261 -2.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1940 -4.1103 -1.7461 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8196 -3.7672 -1.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5442 -2.2607 -1.0361 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9894 -1.8987 -0.8046 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8625 -2.2353 -2.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5238 -2.7450 0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8622 -2.2709 0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8266 -0.7978 1.3581 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1196 -0.4368 1.8769 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2491 -0.6633 3.2856 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6164 -1.0023 3.5469 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5539 0.0443 3.2526 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2708 -0.2420 1.9338 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0489 0.5294 1.3882 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9613 -1.4592 1.4245 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9697 1.4654 3.1960 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0535 2.3824 3.4144 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0106 3.5488 2.5851 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2159 4.5246 3.2594 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1604 5.7697 2.5480 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2024 6.7215 3.2784 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9451 7.9021 2.5270 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5684 6.3764 2.4396 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5465 7.6221 1.7337 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4839 5.3923 1.7142 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8177 5.9251 1.6930 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4665 4.0248 2.3956 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2439 3.1319 1.5807 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9205 1.5900 4.3021 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3236 2.8959 4.3160 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7940 0.5590 4.1214 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4096 0.1193 5.4427 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9924 0.1838 5.6445 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3168 -0.6130 4.6742 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1120 -0.5973 4.8518 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7691 -1.3535 3.6869 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4375 -2.7409 3.6879 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4793 -1.1926 6.2175 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8918 -1.1602 6.4288 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2195 -0.3968 7.3215 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0537 -1.0168 8.5877 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7231 -0.3401 7.0676 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3276 0.4970 8.0652 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4136 0.1442 0.1775 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2118 1.5629 0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5161 0.2713 -0.9027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6952 0.8879 -0.3930 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0402 -0.3791 -0.3945 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4034 0.5072 -1.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0720 0.1451 -1.7017 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3453 -1.3491 -2.0513 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8589 -1.5638 -3.5068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9329 -1.7171 -1.9332 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4702 -1.3180 -0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8308 -0.9572 -2.9571 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1975 -1.6526 -4.2851 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2797 -0.8802 -4.8200 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5328 -3.1860 -4.2257 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4307 -3.9450 -5.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3410 -3.5036 -6.3935 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6403 -1.1869 -10.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2319 0.1843 -9.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8119 -0.6055 -9.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4274 -1.3069 -7.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0910 -3.6920 -9.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7173 -4.3982 -9.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3636 -2.8241 -10.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9177 -4.6796 -5.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2562 -2.2159 -3.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3753 -3.3174 -5.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0225 -5.8350 -2.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9461 -5.9030 -1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2773 -5.9133 -3.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0985 -3.8595 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2260 -2.3767 -1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1507 -3.8107 -2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8158 -2.3783 -1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5687 -3.9082 -0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3693 -4.8149 -2.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3690 -5.1762 -1.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6652 -4.3010 -0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1131 -4.1987 -1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9854 -2.0521 -0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4472 -3.0460 -2.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8640 -2.5767 -1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0074 -1.3836 -2.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6252 -3.7969 0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7933 -2.7262 1.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1150 -2.8906 1.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6795 -2.4476 0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0760 -0.6798 2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6746 -1.5491 3.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3317 -0.0232 4.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3232 -1.9059 2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5046 1.6619 2.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5764 3.3102 1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7538 5.5976 1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2452 6.2228 3.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6042 7.0061 4.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8073 8.2062 2.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9744 6.5804 3.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4866 7.8052 1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1868 5.3025 0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3775 5.1844 1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9770 4.0808 3.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9025 2.2174 1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4017 1.4781 5.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0565 3.5454 4.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9425 1.0458 3.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6852 1.2348 5.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
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63142 1 0
M END
PDB for NP0025708 (Escin IVg)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 7.745 -0.782 -9.367 0.00 0.00 C+0 HETATM 2 C UNK 0 7.209 -1.677 -8.294 0.00 0.00 C+0 HETATM 3 C UNK 0 6.534 -2.836 -8.447 0.00 0.00 C+0 HETATM 4 C UNK 0 6.163 -3.465 -9.760 0.00 0.00 C+0 HETATM 5 C UNK 0 6.080 -3.632 -7.262 0.00 0.00 C+0 HETATM 6 O UNK 0 5.621 -4.762 -7.351 0.00 0.00 O+0 HETATM 7 O UNK 0 6.197 -2.922 -6.113 0.00 0.00 O+0 HETATM 8 C UNK 0 5.916 -3.598 -4.851 0.00 0.00 C+0 HETATM 9 C UNK 0 7.128 -3.301 -3.942 0.00 0.00 C+0 HETATM 10 O UNK 0 8.320 -3.778 -4.582 0.00 0.00 O+0 HETATM 11 C UNK 0 7.009 -3.940 -2.542 0.00 0.00 C+0 HETATM 12 C UNK 0 7.063 -5.481 -2.587 0.00 0.00 C+0 HETATM 13 C UNK 0 8.189 -3.470 -1.662 0.00 0.00 C+0 HETATM 14 C UNK 0 5.696 -3.450 -1.905 0.00 0.00 C+0 HETATM 15 C UNK 0 4.439 -3.720 -2.756 0.00 0.00 C+0 HETATM 16 C UNK 0 3.151 -3.226 -2.085 0.00 0.00 C+0 HETATM 17 C UNK 0 2.194 -4.110 -1.746 0.00 0.00 C+0 HETATM 18 C UNK 0 0.820 -3.767 -1.252 0.00 0.00 C+0 HETATM 19 C UNK 0 0.544 -2.261 -1.036 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.989 -1.899 -0.805 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.863 -2.235 -2.039 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.524 -2.745 0.389 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.862 -2.271 0.949 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.827 -0.798 1.358 0.00 0.00 C+0 HETATM 25 O UNK 0 -4.120 -0.437 1.877 0.00 0.00 O+0 HETATM 26 C UNK 0 -4.249 -0.663 3.286 0.00 0.00 C+0 HETATM 27 O UNK 0 -5.616 -1.002 3.547 0.00 0.00 O+0 HETATM 28 C UNK 0 -6.554 0.044 3.253 0.00 0.00 C+0 HETATM 29 C UNK 0 -7.271 -0.242 1.934 0.00 0.00 C+0 HETATM 30 O UNK 0 -8.049 0.529 1.388 0.00 0.00 O+0 HETATM 31 O UNK 0 -6.961 -1.459 1.425 0.00 0.00 O+0 HETATM 32 C UNK 0 -5.970 1.465 3.196 0.00 0.00 C+0 HETATM 33 O UNK 0 -7.053 2.382 3.414 0.00 0.00 O+0 HETATM 34 C UNK 0 -7.011 3.549 2.585 0.00 0.00 C+0 HETATM 35 O UNK 0 -6.216 4.525 3.259 0.00 0.00 O+0 HETATM 36 C UNK 0 -6.160 5.770 2.548 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.202 6.721 3.278 0.00 0.00 C+0 HETATM 38 O UNK 0 -4.945 7.902 2.527 0.00 0.00 O+0 HETATM 39 C UNK 0 -7.568 6.376 2.440 0.00 0.00 C+0 HETATM 40 O UNK 0 -7.547 7.622 1.734 0.00 0.00 O+0 HETATM 41 C UNK 0 -8.484 5.392 1.714 0.00 0.00 C+0 HETATM 42 O UNK 0 -9.818 5.925 1.693 0.00 0.00 O+0 HETATM 43 C UNK 0 -8.466 4.025 2.396 0.00 0.00 C+0 HETATM 44 O UNK 0 -9.244 3.132 1.581 0.00 0.00 O+0 HETATM 45 C UNK 0 -4.920 1.590 4.302 0.00 0.00 C+0 HETATM 46 O UNK 0 -4.324 2.896 4.316 0.00 0.00 O+0 HETATM 47 C UNK 0 -3.794 0.559 4.121 0.00 0.00 C+0 HETATM 48 O UNK 0 -3.410 0.119 5.443 0.00 0.00 O+0 HETATM 49 C UNK 0 -1.992 0.184 5.644 0.00 0.00 C+0 HETATM 50 O UNK 0 -1.317 -0.613 4.674 0.00 0.00 O+0 HETATM 51 C UNK 0 0.112 -0.597 4.852 0.00 0.00 C+0 HETATM 52 C UNK 0 0.769 -1.353 3.687 0.00 0.00 C+0 HETATM 53 O UNK 0 0.438 -2.741 3.688 0.00 0.00 O+0 HETATM 54 C UNK 0 0.479 -1.193 6.218 0.00 0.00 C+0 HETATM 55 O UNK 0 1.892 -1.160 6.429 0.00 0.00 O+0 HETATM 56 C UNK 0 -0.220 -0.397 7.322 0.00 0.00 C+0 HETATM 57 O UNK 0 0.054 -1.017 8.588 0.00 0.00 O+0 HETATM 58 C UNK 0 -1.723 -0.340 7.068 0.00 0.00 C+0 HETATM 59 O UNK 0 -2.328 0.497 8.065 0.00 0.00 O+0 HETATM 60 C UNK 0 -2.414 0.144 0.178 0.00 0.00 C+0 HETATM 61 C UNK 0 -2.212 1.563 0.787 0.00 0.00 C+0 HETATM 62 C UNK 0 -3.516 0.271 -0.903 0.00 0.00 C+0 HETATM 63 O UNK 0 -4.695 0.888 -0.393 0.00 0.00 O+0 HETATM 64 C UNK 0 -1.040 -0.379 -0.395 0.00 0.00 C+0 HETATM 65 C UNK 0 -0.403 0.507 -1.484 0.00 0.00 C+0 HETATM 66 C UNK 0 1.072 0.145 -1.702 0.00 0.00 C+0 HETATM 67 C UNK 0 1.345 -1.349 -2.051 0.00 0.00 C+0 HETATM 68 C UNK 0 0.859 -1.564 -3.507 0.00 0.00 C+0 HETATM 69 C UNK 0 2.933 -1.717 -1.933 0.00 0.00 C+0 HETATM 70 C UNK 0 3.470 -1.318 -0.517 0.00 0.00 C+0 HETATM 71 C UNK 0 3.831 -0.957 -2.957 0.00 0.00 C+0 HETATM 72 C UNK 0 4.197 -1.653 -4.285 0.00 0.00 C+0 HETATM 73 O UNK 0 5.280 -0.880 -4.820 0.00 0.00 O+0 HETATM 74 C UNK 0 4.533 -3.186 -4.226 0.00 0.00 C+0 HETATM 75 C UNK 0 3.431 -3.945 -5.045 0.00 0.00 C+0 HETATM 76 O UNK 0 3.341 -3.504 -6.394 0.00 0.00 O+0 HETATM 77 H UNK 0 7.640 -1.187 -10.375 0.00 0.00 H+0 HETATM 78 H UNK 0 7.232 0.184 -9.332 0.00 0.00 H+0 HETATM 79 H UNK 0 8.812 -0.606 -9.195 0.00 0.00 H+0 HETATM 80 H UNK 0 7.427 -1.307 -7.293 0.00 0.00 H+0 HETATM 81 H UNK 0 5.091 -3.692 -9.783 0.00 0.00 H+0 HETATM 82 H UNK 0 6.717 -4.398 -9.903 0.00 0.00 H+0 HETATM 83 H UNK 0 6.364 -2.824 -10.621 0.00 0.00 H+0 HETATM 84 H UNK 0 5.918 -4.680 -5.035 0.00 0.00 H+0 HETATM 85 H UNK 0 7.256 -2.216 -3.844 0.00 0.00 H+0 HETATM 86 H UNK 0 8.375 -3.317 -5.438 0.00 0.00 H+0 HETATM 87 H UNK 0 8.023 -5.835 -2.980 0.00 0.00 H+0 HETATM 88 H UNK 0 6.946 -5.903 -1.583 0.00 0.00 H+0 HETATM 89 H UNK 0 6.277 -5.913 -3.213 0.00 0.00 H+0 HETATM 90 H UNK 0 8.098 -3.860 -0.641 0.00 0.00 H+0 HETATM 91 H UNK 0 8.226 -2.377 -1.596 0.00 0.00 H+0 HETATM 92 H UNK 0 9.151 -3.811 -2.062 0.00 0.00 H+0 HETATM 93 H UNK 0 5.816 -2.378 -1.733 0.00 0.00 H+0 HETATM 94 H UNK 0 5.569 -3.908 -0.915 0.00 0.00 H+0 HETATM 95 H UNK 0 4.369 -4.815 -2.824 0.00 0.00 H+0 HETATM 96 H UNK 0 2.369 -5.176 -1.886 0.00 0.00 H+0 HETATM 97 H UNK 0 0.665 -4.301 -0.307 0.00 0.00 H+0 HETATM 98 H UNK 0 0.113 -4.199 -1.967 0.00 0.00 H+0 HETATM 99 H UNK 0 0.985 -2.052 -0.053 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.447 -3.046 -2.642 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.864 -2.577 -1.764 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.007 -1.384 -2.706 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.625 -3.797 0.094 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.793 -2.726 1.207 0.00 0.00 H+0 HETATM 105 H UNK 0 -3.115 -2.891 1.818 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.680 -2.448 0.242 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.076 -0.680 2.150 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.675 -1.549 3.578 0.00 0.00 H+0 HETATM 109 H UNK 0 -7.332 -0.023 4.024 0.00 0.00 H+0 HETATM 110 H UNK 0 -6.323 -1.906 2.027 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.505 1.662 2.223 0.00 0.00 H+0 HETATM 112 H UNK 0 -6.576 3.310 1.605 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.754 5.598 1.542 0.00 0.00 H+0 HETATM 114 H UNK 0 -4.245 6.223 3.465 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.604 7.006 4.257 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.807 8.206 2.168 0.00 0.00 H+0 HETATM 117 H UNK 0 -7.974 6.580 3.438 0.00 0.00 H+0 HETATM 118 H UNK 0 -8.487 7.805 1.520 0.00 0.00 H+0 HETATM 119 H UNK 0 -8.187 5.303 0.662 0.00 0.00 H+0 HETATM 120 H UNK 0 -10.377 5.184 1.378 0.00 0.00 H+0 HETATM 121 H UNK 0 -8.977 4.081 3.365 0.00 0.00 H+0 HETATM 122 H UNK 0 -8.902 2.217 1.702 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.402 1.478 5.282 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.056 3.545 4.250 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.942 1.046 3.631 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.685 1.235 5.559 0.00 0.00 H+0 HETATM 127 H UNK 0 0.458 0.443 4.788 0.00 0.00 H+0 HETATM 128 H UNK 0 0.412 -0.945 2.737 0.00 0.00 H+0 HETATM 129 H UNK 0 1.859 -1.256 3.708 0.00 0.00 H+0 HETATM 130 H UNK 0 1.043 -3.175 4.316 0.00 0.00 H+0 HETATM 131 H UNK 0 0.165 -2.241 6.284 0.00 0.00 H+0 HETATM 132 H UNK 0 2.012 -1.350 7.383 0.00 0.00 H+0 HETATM 133 H UNK 0 0.201 0.614 7.391 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.550 -0.578 9.222 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.160 -1.338 7.196 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.255 0.619 7.779 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.363 1.579 1.480 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.031 2.316 0.014 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.092 1.898 1.345 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.823 -0.692 -1.309 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.174 0.889 -1.739 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.031 0.277 0.289 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.355 -0.294 0.466 0.00 0.00 H+0 HETATM 144 H UNK 0 -0.426 1.560 -1.183 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.956 0.458 -2.425 0.00 0.00 H+0 HETATM 146 H UNK 0 1.474 0.802 -2.482 0.00 0.00 H+0 HETATM 147 H UNK 0 1.587 0.423 -0.778 0.00 0.00 H+0 HETATM 148 H UNK 0 1.458 -0.992 -4.218 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.158 -1.209 -3.671 0.00 0.00 H+0 HETATM 150 H UNK 0 0.875 -2.612 -3.805 0.00 0.00 H+0 HETATM 151 H UNK 0 2.907 -1.765 0.305 0.00 0.00 H+0 HETATM 152 H UNK 0 4.503 -1.635 -0.353 0.00 0.00 H+0 HETATM 153 H UNK 0 3.478 -0.233 -0.377 0.00 0.00 H+0 HETATM 154 H UNK 0 4.777 -0.671 -2.475 0.00 0.00 H+0 HETATM 155 H UNK 0 3.395 0.021 -3.195 0.00 0.00 H+0 HETATM 156 H UNK 0 3.369 -1.484 -4.978 0.00 0.00 H+0 HETATM 157 H UNK 0 5.406 -1.193 -5.737 0.00 0.00 H+0 HETATM 158 H UNK 0 2.439 -3.807 -4.615 0.00 0.00 H+0 HETATM 159 H UNK 0 3.618 -5.026 -5.045 0.00 0.00 H+0 HETATM 160 H UNK 0 3.674 -4.239 -6.949 0.00 0.00 H+0 CONECT 1 2 77 78 79 CONECT 2 3 1 80 CONECT 3 5 2 4 CONECT 4 3 81 82 83 CONECT 5 7 3 6 CONECT 6 5 CONECT 7 8 5 CONECT 8 74 9 7 84 CONECT 9 8 11 10 85 CONECT 10 9 86 CONECT 11 9 14 12 13 CONECT 12 11 87 88 89 CONECT 13 11 90 91 92 CONECT 14 15 11 93 94 CONECT 15 16 74 14 95 CONECT 16 69 15 17 CONECT 17 16 18 96 CONECT 18 19 17 97 98 CONECT 19 18 20 67 99 CONECT 20 64 21 19 22 CONECT 21 20 100 101 102 CONECT 22 23 20 103 104 CONECT 23 24 22 105 106 CONECT 24 25 23 60 107 CONECT 25 24 26 CONECT 26 27 47 25 108 CONECT 27 28 26 CONECT 28 32 27 29 109 CONECT 29 31 30 28 CONECT 30 29 CONECT 31 29 110 CONECT 32 45 28 33 111 CONECT 33 32 34 CONECT 34 35 43 33 112 CONECT 35 36 34 CONECT 36 39 35 37 113 CONECT 37 38 36 114 115 CONECT 38 37 116 CONECT 39 36 41 40 117 CONECT 40 39 118 CONECT 41 43 39 42 119 CONECT 42 41 120 CONECT 43 34 41 44 121 CONECT 44 43 122 CONECT 45 32 46 47 123 CONECT 46 45 124 CONECT 47 48 26 45 125 CONECT 48 47 49 CONECT 49 58 50 48 126 CONECT 50 49 51 CONECT 51 50 54 52 127 CONECT 52 53 51 128 129 CONECT 53 52 130 CONECT 54 56 51 55 131 CONECT 55 54 132 CONECT 56 54 58 57 133 CONECT 57 56 134 CONECT 58 56 49 59 135 CONECT 59 58 136 CONECT 60 62 61 24 64 CONECT 61 60 137 138 139 CONECT 62 60 63 140 141 CONECT 63 62 142 CONECT 64 20 65 60 143 CONECT 65 64 66 144 145 CONECT 66 65 67 146 147 CONECT 67 69 68 66 19 CONECT 68 67 148 149 150 CONECT 69 67 16 71 70 CONECT 70 69 151 152 153 CONECT 71 69 72 154 155 CONECT 72 71 74 73 156 CONECT 73 72 157 CONECT 74 72 15 8 75 CONECT 75 74 76 158 159 CONECT 76 75 160 CONECT 77 1 CONECT 78 1 CONECT 79 1 CONECT 80 2 CONECT 81 4 CONECT 82 4 CONECT 83 4 CONECT 84 8 CONECT 85 9 CONECT 86 10 CONECT 87 12 CONECT 88 12 CONECT 89 12 CONECT 90 13 CONECT 91 13 CONECT 92 13 CONECT 93 14 CONECT 94 14 CONECT 95 15 CONECT 96 17 CONECT 97 18 CONECT 98 18 CONECT 99 19 CONECT 100 21 CONECT 101 21 CONECT 102 21 CONECT 103 22 CONECT 104 22 CONECT 105 23 CONECT 106 23 CONECT 107 24 CONECT 108 26 CONECT 109 28 CONECT 110 31 CONECT 111 32 CONECT 112 34 CONECT 113 36 CONECT 114 37 CONECT 115 37 CONECT 116 38 CONECT 117 39 CONECT 118 40 CONECT 119 41 CONECT 120 42 CONECT 121 43 CONECT 122 44 CONECT 123 45 CONECT 124 46 CONECT 125 47 CONECT 126 49 CONECT 127 51 CONECT 128 52 CONECT 129 52 CONECT 130 53 CONECT 131 54 CONECT 132 55 CONECT 133 56 CONECT 134 57 CONECT 135 58 CONECT 136 59 CONECT 137 61 CONECT 138 61 CONECT 139 61 CONECT 140 62 CONECT 141 62 CONECT 142 63 CONECT 143 64 CONECT 144 65 CONECT 145 65 CONECT 146 66 CONECT 147 66 CONECT 148 68 CONECT 149 68 CONECT 150 68 CONECT 151 70 CONECT 152 70 CONECT 153 70 CONECT 154 71 CONECT 155 71 CONECT 156 72 CONECT 157 73 CONECT 158 75 CONECT 159 75 CONECT 160 76 MASTER 0 0 0 0 0 0 0 0 160 0 334 0 END SMILES for NP0025708 (Escin IVg)[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]5(C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0025708 (Escin IVg)InChI=1S/C53H84O23/c1-9-22(2)44(69)76-42-41(66)48(3,4)16-24-23-10-11-28-49(5)14-13-30(50(6,20-56)27(49)12-15-51(28,7)52(23,8)17-29(58)53(24,42)21-57)72-47-39(74-46-36(64)34(62)32(60)26(19-55)71-46)37(65)38(40(75-47)43(67)68)73-45-35(63)33(61)31(59)25(18-54)70-45/h9-10,24-42,45-47,54-66H,11-21H2,1-8H3,(H,67,68)/b22-9+/t24-,25+,26+,27+,28+,29+,30-,31+,32+,33-,34-,35+,36+,37-,38-,39+,40-,41-,42-,45-,46-,47+,49-,50+,51+,52+,53-/m0/s1 3D Structure for NP0025708 (Escin IVg) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C53H84O23 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1089.2320 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1088.54034 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,10-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,10-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]5(C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H84O23/c1-9-22(2)44(69)76-42-41(66)48(3,4)16-24-23-10-11-28-49(5)14-13-30(50(6,20-56)27(49)12-15-51(28,7)52(23,8)17-29(58)53(24,42)21-57)72-47-39(74-46-36(64)34(62)32(60)26(19-55)71-46)37(65)38(40(75-47)43(67)68)73-45-35(63)33(61)31(59)25(18-54)70-45/h9-10,24-42,45-47,54-66H,11-21H2,1-8H3,(H,67,68)/b22-9+/t24-,25+,26+,27+,28+,29+,30-,31+,32+,33-,34-,35+,36+,37-,38-,39+,40-,41-,42-,45-,46-,47+,49-,50+,51+,52+,53-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WEAAQIOIPSOYBH-ZSLNAYKLSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Terpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpene saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 101716835 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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