Showing NP-Card for New compound 12 (Rhoifolin analog) (NP0140701)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2022-06-29 21:47:38 UTC | |||||||||||||||
Updated at | 2022-06-29 21:47:38 UTC | |||||||||||||||
NP-MRD ID | NP0140701 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | New compound 12 (Rhoifolin analog) | |||||||||||||||
Description | Based on a literature review very few articles have been published on 5-{[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid. | |||||||||||||||
Structure | MOL for NP0140701 (New compound 12 (Rhoifolin analog))Mrv1652306292223472D 51 55 0 0 1 0 999 V2000 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0329 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6829 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 6 8 1 1 0 0 0 9 8 1 1 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 6 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 19 25 1 0 0 0 0 25 26 2 0 0 0 0 23 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 30 33 1 0 0 0 0 18 34 1 0 0 0 0 12 35 1 6 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 40 46 1 0 0 0 0 11 47 1 1 0 0 0 10 48 1 6 0 0 0 5 49 1 6 0 0 0 4 50 1 6 0 0 0 3 51 1 1 0 0 0 M END 3D MOL for NP0140701 (New compound 12 (Rhoifolin analog))RDKit 3D 89 93 0 0 0 0 0 0 0 0999 V2000 1.7454 -3.5040 -2.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7742 -3.5100 -1.4866 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5161 -3.4636 -0.3340 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7760 -3.5001 0.8314 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2462 -2.5540 0.8031 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1563 -1.6453 1.8429 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1180 -0.2339 1.2944 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1457 0.2873 1.1958 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8894 0.7536 0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4208 0.7852 -1.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1843 1.2658 -2.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7140 1.2981 -3.4543 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4676 1.7251 -1.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2874 2.2172 -2.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8492 2.2415 -4.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 2.6663 -2.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0299 2.6346 -1.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3567 3.0915 -0.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2385 3.6000 -1.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5108 4.0376 -1.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9059 3.9674 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1533 4.3855 0.4064 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0203 3.4524 0.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7782 3.0313 0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1923 2.1475 -0.3175 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9869 1.7156 -0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1635 1.2173 0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9325 0.6251 2.0286 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2797 0.3154 1.8923 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0331 1.1131 2.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4142 0.9012 2.9203 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1507 1.2049 1.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6289 1.6719 0.7545 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6019 0.9731 1.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2922 1.3639 0.5320 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7655 0.6153 -0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6539 1.0300 0.6912 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2480 2.8532 0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9447 3.1654 -0.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4567 2.2435 -1.6415 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0477 4.4841 -1.4284 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5491 -1.1588 2.0620 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8409 -1.7696 0.8480 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4037 -1.8590 2.7083 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1875 -1.5192 4.0235 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0843 -4.8635 0.8652 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0136 -5.8414 0.5974 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8978 -4.8311 -0.3066 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7648 -5.9128 -0.2803 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0548 -4.7939 -1.5635 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8424 -4.7540 -2.7104 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2452 -3.2500 -3.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5514 -2.7727 -2.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1867 -4.5268 -2.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1085 -2.6321 -1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4681 -3.3586 1.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7025 -1.8376 2.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -0.2789 0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4261 0.4216 -1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7813 0.9611 -3.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1800 3.0465 -3.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9571 3.6700 -2.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1796 4.4324 -2.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7871 4.7557 -0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2896 3.3780 1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1019 2.6347 1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 1.2167 1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5676 0.6621 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5989 0.9727 3.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8073 2.1949 2.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7763 -0.1061 1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0497 1.5819 2.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0574 -0.1958 -0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6010 0.1210 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3110 1.3200 -1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7510 0.1065 0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2174 3.2663 0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8106 3.3633 1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7843 5.2408 -0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4401 -1.2815 2.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8973 -1.1059 0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6554 -2.9610 2.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4916 -0.8280 4.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4455 -4.9879 1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6635 -5.8676 1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4117 -3.8528 -0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6881 -5.5366 -0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6584 -5.6371 -1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1808 -5.6958 -2.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 44 1 0 44 45 1 0 44 42 1 0 42 43 1 0 42 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 35 37 1 1 35 38 1 0 38 39 1 0 39 41 1 0 39 40 2 0 29 28 1 0 28 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 25 1 0 25 26 1 0 26 27 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 4 46 1 0 46 47 1 0 46 48 1 0 48 49 1 0 48 50 1 0 50 51 1 0 50 2 1 0 7 6 1 0 27 9 1 0 24 18 1 0 26 13 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 6 4 56 1 1 6 57 1 1 44 82 1 1 45 83 1 0 42 80 1 1 43 81 1 0 29 68 1 6 30 69 1 0 30 70 1 0 34 71 1 0 34 72 1 0 36 73 1 0 36 74 1 0 36 75 1 0 37 76 1 0 38 77 1 0 38 78 1 0 41 79 1 0 7 58 1 6 10 59 1 0 12 60 1 0 16 61 1 0 27 67 1 0 19 62 1 0 20 63 1 0 22 64 1 0 23 65 1 0 24 66 1 0 46 84 1 1 47 85 1 0 48 86 1 1 49 87 1 0 50 88 1 6 51 89 1 0 M END 3D SDF for NP0140701 (New compound 12 (Rhoifolin analog))Mrv1652306292223472D 51 55 0 0 1 0 999 V2000 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0329 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6829 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 6 8 1 1 0 0 0 9 8 1 1 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 6 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 16 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 19 25 1 0 0 0 0 25 26 2 0 0 0 0 23 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 27 32 1 0 0 0 0 30 33 1 0 0 0 0 18 34 1 0 0 0 0 12 35 1 6 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 40 46 1 0 0 0 0 11 47 1 1 0 0 0 10 48 1 6 0 0 0 5 49 1 6 0 0 0 4 50 1 6 0 0 0 3 51 1 1 0 0 0 M END > <DATABASE_ID> NP0140701 > <DATABASE_NAME> NP-MRD > <SMILES> C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(C)(O)CC(O)=O)O[C@H]2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O > <INCHI_IDENTIFIER> InChI=1S/C33H38O18/c1-13-25(40)27(42)29(44)31(47-13)51-30-28(43)26(41)21(12-46-23(39)11-33(2,45)10-22(37)38)50-32(30)48-16-7-17(35)24-18(36)9-19(49-20(24)8-16)14-3-5-15(34)6-4-14/h3-9,13,21,25-32,34-35,40-45H,10-12H2,1-2H3,(H,37,38)/t13-,21+,25-,26+,27+,28-,29+,30+,31-,32+,33?/m0/s1 > <INCHI_KEY> AHLREMORBJVFSI-RUKRQAIJSA-N > <FORMULA> C33H38O18 > <MOLECULAR_WEIGHT> 722.649 > <EXACT_MASS> 722.205814384 > <JCHEM_ACCEPTOR_COUNT> 17 > <JCHEM_ATOM_COUNT> 89 > <JCHEM_AVERAGE_POLARIZABILITY> 70.66339310025339 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 9 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 5-{[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid > <ALOGPS_LOGP> 0.41 > <JCHEM_LOGP> -0.36907475499999876 > <ALOGPS_LOGS> -2.89 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 7.297742449599108 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.753039194643058 > <JCHEM_PKA_STRONGEST_BASIC> -3.6121826294490695 > <JCHEM_POLAR_SURFACE_AREA> 288.65999999999997 > <JCHEM_REFRACTIVITY> 166.5734000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 12 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 9.21e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> 5-{[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0140701 (New compound 12 (Rhoifolin analog))HEADER PROTEIN 29-JUN-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-JUN-22 0 HETATM 1 C UNK 0 0.000 1.540 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.334 2.310 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.334 3.850 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.667 4.620 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.001 3.850 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.001 2.310 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 -2.667 1.540 0.000 0.00 0.00 O+0 HETATM 8 O UNK 0 -5.335 1.540 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 -5.335 0.000 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -6.668 -2.310 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 -4.001 -2.310 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 -4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 -2.667 0.000 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 -1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 0.000 -3.080 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 0.000 -0.000 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 2.667 -0.000 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 2.667 -4.620 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 5.335 -0.000 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 8.002 -0.000 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 9.336 2.310 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 0.000 -4.620 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 -5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 -6.668 -5.390 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 -6.668 -6.930 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 -8.002 -7.700 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 -5.335 -7.700 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -5.335 -9.240 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -3.795 -9.240 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -5.335 -10.780 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -4.001 -11.550 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 -4.001 -13.090 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 -2.667 -10.780 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 -6.875 -9.240 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 -8.002 -3.080 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 -8.002 0.000 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 -5.335 4.620 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 -2.667 6.160 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 0.000 4.620 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 7 CONECT 3 2 4 51 CONECT 4 3 5 50 CONECT 5 4 6 49 CONECT 6 5 7 8 CONECT 7 6 2 CONECT 8 6 9 CONECT 9 8 10 14 CONECT 10 9 11 48 CONECT 11 10 12 47 CONECT 12 11 13 35 CONECT 13 12 14 CONECT 14 13 9 15 CONECT 15 14 16 CONECT 16 15 17 21 CONECT 17 16 18 CONECT 18 17 19 34 CONECT 19 18 20 25 CONECT 20 19 21 22 CONECT 21 20 16 CONECT 22 20 23 CONECT 23 22 24 27 CONECT 24 23 25 CONECT 25 24 19 26 CONECT 26 25 CONECT 27 23 28 32 CONECT 28 27 29 CONECT 29 28 30 CONECT 30 29 31 33 CONECT 31 30 32 CONECT 32 31 27 CONECT 33 30 CONECT 34 18 CONECT 35 12 36 CONECT 36 35 37 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 CONECT 40 39 41 42 46 CONECT 41 40 CONECT 42 40 43 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 CONECT 46 40 CONECT 47 11 CONECT 48 10 CONECT 49 5 CONECT 50 4 CONECT 51 3 MASTER 0 0 0 0 0 0 0 0 51 0 110 0 END SMILES for NP0140701 (New compound 12 (Rhoifolin analog))C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(C)(O)CC(O)=O)O[C@H]2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O INCHI for NP0140701 (New compound 12 (Rhoifolin analog))InChI=1S/C33H38O18/c1-13-25(40)27(42)29(44)31(47-13)51-30-28(43)26(41)21(12-46-23(39)11-33(2,45)10-22(37)38)50-32(30)48-16-7-17(35)24-18(36)9-19(49-20(24)8-16)14-3-5-15(34)6-4-14/h3-9,13,21,25-32,34-35,40-45H,10-12H2,1-2H3,(H,37,38)/t13-,21+,25-,26+,27+,28-,29+,30+,31-,32+,33?/m0/s1 3D Structure for NP0140701 (New compound 12 (Rhoifolin analog)) | |||||||||||||||
Synonyms |
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Chemical Formula | C33H38O18 | |||||||||||||||
Average Mass | 722.6490 Da | |||||||||||||||
Monoisotopic Mass | 722.20581 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(C)(O)CC(O)=O)O[C@H]2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O | |||||||||||||||
InChI Identifier | InChI=1S/C33H38O18/c1-13-25(40)27(42)29(44)31(47-13)51-30-28(43)26(41)21(12-46-23(39)11-33(2,45)10-22(37)38)50-32(30)48-16-7-17(35)24-18(36)9-19(49-20(24)8-16)14-3-5-15(34)6-4-14/h3-9,13,21,25-32,34-35,40-45H,10-12H2,1-2H3,(H,37,38)/t13-,21+,25-,26+,27+,28-,29+,30+,31-,32+,33?/m0/s1 | |||||||||||||||
InChI Key | AHLREMORBJVFSI-RUKRQAIJSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
Not Available | ||||||||||||||||
Predicted Spectra | ||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||
Not Available | ||||||||||||||||
Species | ||||||||||||||||
Species of Origin | Not Available | |||||||||||||||
Chemical Taxonomy | ||||||||||||||||
Classification | Not classified | |||||||||||||||
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 | 162639192 | |||||||||||||||
PDB ID | Not Available | |||||||||||||||
ChEBI ID | Not Available | |||||||||||||||
Good Scents ID | Not Available | |||||||||||||||
References | ||||||||||||||||
General References | Not Available |