Showing NP-Card for (-)-Polianthoside D (NP0079255)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-04-29 00:17:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-04-29 00:17:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0079255 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (-)-Polianthoside D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Polianthoside D belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. (-)-Polianthoside D is found in Polianthes tuberosa . It was first documented in 2021 (PMID: 33939847). Based on a literature review very few articles have been published on polianthoside D. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0079255 ((-)-Polianthoside D)Mrv1652304292202172D 85 94 0 0 1 0 999 V2000 2.6857 -0.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3544 0.2308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8431 0.8955 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6631 0.8046 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9944 0.0491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5057 -0.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8370 -1.3712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8154 0.1307 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9914 0.9367 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2793 1.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8124 1.0183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1437 0.2627 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5275 -0.2858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6091 -1.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9323 0.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1168 1.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9054 1.5514 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0899 2.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8786 2.5977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0631 3.4018 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4589 3.9637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6434 4.7678 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4321 5.0100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0362 4.4482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8517 3.6441 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4558 3.0823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8248 4.6905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6166 5.8142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0393 5.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2238 6.1337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5096 0.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7594 -0.2863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4029 -0.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5118 1.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 1.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2031 1.0772 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5345 0.3216 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0458 -0.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2258 -0.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1055 0.5034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3832 1.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9255 0.5942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4142 -0.0705 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0829 -0.8260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5715 -1.4907 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3915 -1.3999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7228 -0.6443 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2342 0.0204 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5655 0.7759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5428 -0.5535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8802 -2.0646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7002 -1.9737 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1889 -2.6384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0088 -2.5475 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3401 -1.7920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8515 -1.1273 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0315 -1.2182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1828 -0.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0028 -0.2809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1601 -1.7011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4975 -3.2122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3175 -3.1214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8062 -3.7861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6262 -3.6952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9575 -2.9397 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4688 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6488 -2.3658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7774 -2.8488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1148 -4.3599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4749 -4.5416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8576 -3.3940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3462 -4.0587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0149 -4.8142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5036 -5.4789 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3236 -5.3880 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6549 -4.6325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1662 -3.9678 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8783 -3.5513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3717 -5.0410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8123 -6.0527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1723 -6.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3523 -6.3253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2402 -2.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4203 -2.3371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8658 -0.4339 0.0000 C 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 1 6 1 0 0 0 0 6 7 2 0 0 0 0 8 5 1 6 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 6 0 0 0 9 11 1 6 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 13 14 1 1 0 0 0 12 15 1 6 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 19 1 6 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 20 25 1 0 0 0 0 25 26 1 1 0 0 0 24 27 1 6 0 0 0 23 28 1 1 0 0 0 22 29 1 6 0 0 0 29 30 1 0 0 0 0 17 31 1 6 0 0 0 12 32 1 1 0 0 0 5 33 1 6 0 0 0 3 34 1 1 0 0 0 34 35 1 0 0 0 0 36 35 1 6 0 0 0 36 37 1 0 0 0 0 2 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 36 41 1 0 0 0 0 40 42 1 6 0 0 0 43 42 1 6 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 43 48 1 0 0 0 0 48 49 1 1 0 0 0 47 50 1 6 0 0 0 46 51 1 6 0 0 0 52 51 1 1 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 52 57 1 0 0 0 0 56 58 1 1 0 0 0 58 59 1 0 0 0 0 55 60 1 6 0 0 0 54 61 1 1 0 0 0 62 61 1 1 0 0 0 62 63 1 0 0 0 0 63 64 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 62 67 1 0 0 0 0 65 68 1 6 0 0 0 64 69 1 1 0 0 0 63 70 1 6 0 0 0 53 71 1 6 0 0 0 72 71 1 6 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 72 77 1 0 0 0 0 77 78 1 1 0 0 0 76 79 1 6 0 0 0 75 80 1 1 0 0 0 74 81 1 6 0 0 0 81 82 1 0 0 0 0 45 83 1 6 0 0 0 83 84 1 0 0 0 0 37 85 1 6 0 0 0 M END 3D MOL for NP0079255 ((-)-Polianthoside D)RDKit 3D 177186 0 0 0 0 0 0 0 0999 V2000 8.6056 2.9071 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2015 1.5136 -0.5445 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7474 1.6041 -1.0152 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7777 0.5269 -2.0852 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9961 -0.6502 -1.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9309 0.1515 -0.8118 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8733 -0.4400 0.0243 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3678 -1.7065 -0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1037 -2.0946 0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1097 -1.0315 -0.0747 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2923 -1.4925 0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2691 -0.4552 -0.2499 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5774 -0.6761 -0.0326 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3347 -0.9774 -1.1311 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9604 0.2510 -1.5022 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0364 -0.0277 -2.3388 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2762 1.1402 -3.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3439 0.9912 -4.0989 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2126 -0.6040 -1.6516 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9774 0.2994 -0.9580 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3180 0.3546 -1.1803 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5508 1.4886 -1.9087 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6943 2.7026 -1.4238 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3844 3.5007 -1.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5944 4.7607 -1.0595 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1055 2.6947 0.0203 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.8162 3.8322 0.2845 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9924 1.4500 0.2630 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.5481 1.6745 1.4977 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8883 2.1346 1.3650 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.9496 3.4151 1.9210 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.2572 3.8944 1.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0299 3.0728 2.9720 C 0 0 1 0 0 0 0 0 0 0 0 0 -15.3070 3.5806 3.1470 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.0995 1.6683 2.5094 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.6074 0.7879 3.4681 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7888 1.1370 2.0170 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.0010 0.0313 1.1526 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1847 0.2349 0.0829 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.9164 -0.8900 0.0033 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5115 -1.9549 0.8011 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.2158 -3.0524 0.0795 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1544 -3.9401 -0.2906 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.1119 -4.0154 -1.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0523 -4.9045 -2.2800 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5233 -3.4937 0.1288 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.4947 -4.4625 -0.1478 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4848 -3.2420 1.6256 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.7629 -2.9082 2.0337 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4509 -2.2011 1.9610 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.7904 -2.6166 3.1161 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7104 -1.6207 -0.6597 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7928 -1.1303 0.6503 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3224 -2.0613 -1.0282 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3948 -2.9177 -2.1208 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8755 0.9308 0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5246 1.3156 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4767 0.2768 0.5400 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2846 0.2261 2.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8322 0.6748 0.1342 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4718 1.7825 0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7268 2.2269 0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9345 3.3863 0.0810 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7379 1.2062 -0.0385 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3485 0.5973 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0512 0.2121 -2.3932 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8406 1.2223 -1.9179 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6950 2.3882 -2.6805 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2701 0.8516 -1.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4741 -0.4018 -0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9493 -0.8025 -0.8335 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4478 -0.9869 -2.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6724 0.1991 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0218 -0.0307 0.1810 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2828 -1.2027 0.8292 C 0 0 2 0 0 0 0 0 0 0 0 0 14.8341 -1.0098 2.1009 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1317 -0.5840 2.1152 C 0 0 2 0 0 0 0 0 0 0 0 0 16.3129 0.7955 2.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6730 1.1105 2.6864 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8587 -0.6642 0.8104 C 0 0 1 0 0 0 0 0 0 0 0 0 18.2211 -0.4986 1.0592 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5791 -2.0665 0.2552 C 0 0 2 0 0 0 0 0 0 0 0 0 17.3237 -2.2589 -0.9025 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0905 -2.1162 -0.0423 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5771 -3.3862 0.0097 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5499 2.9300 0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6883 3.5271 -1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7665 3.3805 0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3823 0.7350 0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5728 2.5964 -1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1971 0.8675 -2.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6367 -1.2250 -0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6141 -1.2429 -2.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4193 0.7341 -1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1821 -0.6581 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1854 -1.6815 -1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1058 -2.4979 -0.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8058 -3.0800 -0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3854 -2.2001 1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1264 -0.8740 -1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4765 -2.4277 -0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3402 -1.7005 1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1171 -0.4994 -1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6677 -1.1427 -1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6512 -0.8433 -3.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3677 1.1635 -3.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1960 2.1139 -2.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7678 0.0889 -4.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8023 -1.2016 -2.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6738 -0.4701 -1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5071 3.2892 -1.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5727 3.0208 -1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0868 3.5644 -2.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7029 5.3856 -1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2307 2.6462 0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2832 4.6086 0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7925 1.5820 -0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1839 2.1734 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1996 4.9277 2.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7234 3.9319 0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4571 3.1128 3.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9661 3.1813 2.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8158 1.5968 1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5546 1.0274 3.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2436 0.7234 2.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2558 0.4299 0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3930 0.2046 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5794 -1.5986 1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9086 -4.9483 0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0757 -4.3276 -2.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2619 -3.0048 -2.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9139 -4.3971 -2.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8024 -2.5663 -0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3177 -4.2407 0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2357 -4.2157 2.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6966 -2.2248 2.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9522 -1.2635 2.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9504 -3.5725 3.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3443 -2.5560 -0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1884 -1.7081 1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9907 -2.7278 -0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5124 -3.3602 -2.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1134 1.1482 1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5447 1.6349 -0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7015 2.3194 0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7735 1.2590 -1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8932 -0.5636 2.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2338 0.0198 2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6122 1.1808 2.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7582 1.0897 -0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7921 2.6517 1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6669 1.3917 1.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0648 1.3514 1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8869 -0.3320 1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6151 0.4409 2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5655 2.7903 -2.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8216 1.6867 -1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7420 0.8160 -2.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8965 -1.2124 -1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1250 -0.3050 0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9245 -1.8105 -0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5740 -1.0589 -2.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0694 -0.1362 -2.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9663 -1.9645 -2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2200 0.1919 1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6001 1.2385 -0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3008 -1.7098 1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6942 -1.2734 2.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7788 1.5350 2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9141 0.8615 3.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8045 2.0834 2.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5702 0.1240 0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5781 0.3294 0.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8116 -2.7799 1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7905 -2.6114 -1.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9936 -1.7477 -1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6652 -3.3518 0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 72 71 1 0 71 70 1 0 70 69 1 0 69 67 1 0 67 68 1 6 67 66 1 0 66 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 56 1 0 56 57 1 0 57 58 1 0 58 59 1 1 58 60 1 0 60 61 1 0 61 62 1 0 62 63 2 0 62 64 1 0 64 65 1 1 64 3 1 0 3 2 1 0 2 1 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 16 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 23 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 28 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 43 46 1 0 46 47 1 0 46 48 1 0 48 49 1 0 48 50 1 0 50 51 1 0 19 52 1 0 52 53 1 0 52 54 1 0 54 55 1 0 71 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 76 77 1 0 77 78 1 0 78 79 1 0 77 80 1 0 80 81 1 0 80 82 1 0 82 83 1 0 82 84 1 0 84 85 1 0 2 67 1 0 54 14 1 0 84 75 1 0 3 4 1 0 39 21 1 0 50 41 1 0 64 6 1 0 37 30 1 0 60 7 1 0 58 10 1 0 72162 1 0 72163 1 0 72164 1 0 71161 1 1 70159 1 0 70160 1 0 69157 1 0 69158 1 0 68156 1 0 4 91 1 6 5 92 1 0 5 93 1 0 6 94 1 6 7 95 1 1 8 96 1 0 8 97 1 0 9 98 1 0 9 99 1 0 10100 1 6 11101 1 0 11102 1 0 12103 1 6 56143 1 0 56144 1 0 57145 1 0 57146 1 0 59147 1 0 59148 1 0 59149 1 0 60150 1 6 61151 1 0 61152 1 0 65153 1 0 65154 1 0 65155 1 0 3 90 1 6 2 89 1 1 1 86 1 0 1 87 1 0 1 88 1 0 14104 1 6 16105 1 6 17106 1 0 17107 1 0 18108 1 0 19109 1 6 21110 1 6 23111 1 6 24112 1 0 24113 1 0 25114 1 0 26115 1 1 27116 1 0 28117 1 6 30118 1 6 32119 1 0 32120 1 0 33121 1 1 34122 1 0 35123 1 6 36124 1 0 37125 1 1 38126 1 0 39127 1 1 41128 1 1 43129 1 1 44130 1 0 44131 1 0 45132 1 0 46133 1 6 47134 1 0 48135 1 1 49136 1 0 50137 1 1 51138 1 0 52139 1 1 53140 1 0 54141 1 1 55142 1 0 73165 1 0 73166 1 0 75167 1 1 77168 1 1 78169 1 0 78170 1 0 79171 1 0 80172 1 6 81173 1 0 82174 1 1 83175 1 0 84176 1 6 85177 1 0 M END 3D SDF for NP0079255 ((-)-Polianthoside D)Mrv1652304292202172D 85 94 0 0 1 0 999 V2000 2.6857 -0.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3544 0.2308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8431 0.8955 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6631 0.8046 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9944 0.0491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5057 -0.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8370 -1.3712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8154 0.1307 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9914 0.9367 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2793 1.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8124 1.0183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1437 0.2627 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5275 -0.2858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6091 -1.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9323 0.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1168 1.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9054 1.5514 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0899 2.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8786 2.5977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0631 3.4018 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4589 3.9637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6434 4.7678 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4321 5.0100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0362 4.4482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8517 3.6441 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4558 3.0823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8248 4.6905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6166 5.8142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0393 5.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2238 6.1337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5096 0.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7594 -0.2863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4029 -0.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5118 1.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 1.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2031 1.0772 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5345 0.3216 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0458 -0.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2258 -0.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1055 0.5034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3832 1.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9255 0.5942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4142 -0.0705 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0829 -0.8260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5715 -1.4907 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3915 -1.3999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7228 -0.6443 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2342 0.0204 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5655 0.7759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5428 -0.5535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8802 -2.0646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7002 -1.9737 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1889 -2.6384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0088 -2.5475 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3401 -1.7920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8515 -1.1273 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0315 -1.2182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1828 -0.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0028 -0.2809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1601 -1.7011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4975 -3.2122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3175 -3.1214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8062 -3.7861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6262 -3.6952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9575 -2.9397 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4688 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6488 -2.3658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7774 -2.8488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1148 -4.3599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4749 -4.5416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8576 -3.3940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3462 -4.0587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0149 -4.8142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5036 -5.4789 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3236 -5.3880 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6549 -4.6325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1662 -3.9678 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8783 -3.5513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3717 -5.0410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8123 -6.0527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1723 -6.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3523 -6.3253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2402 -2.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4203 -2.3371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8658 -0.4339 0.0000 C 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 1 6 1 0 0 0 0 6 7 2 0 0 0 0 8 5 1 6 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 6 0 0 0 9 11 1 6 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 13 14 1 1 0 0 0 12 15 1 6 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 19 1 6 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 20 25 1 0 0 0 0 25 26 1 1 0 0 0 24 27 1 6 0 0 0 23 28 1 1 0 0 0 22 29 1 6 0 0 0 29 30 1 0 0 0 0 17 31 1 6 0 0 0 12 32 1 1 0 0 0 5 33 1 6 0 0 0 3 34 1 1 0 0 0 34 35 1 0 0 0 0 36 35 1 6 0 0 0 36 37 1 0 0 0 0 2 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 36 41 1 0 0 0 0 40 42 1 6 0 0 0 43 42 1 6 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 43 48 1 0 0 0 0 48 49 1 1 0 0 0 47 50 1 6 0 0 0 46 51 1 6 0 0 0 52 51 1 1 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 52 57 1 0 0 0 0 56 58 1 1 0 0 0 58 59 1 0 0 0 0 55 60 1 6 0 0 0 54 61 1 1 0 0 0 62 61 1 1 0 0 0 62 63 1 0 0 0 0 63 64 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 62 67 1 0 0 0 0 65 68 1 6 0 0 0 64 69 1 1 0 0 0 63 70 1 6 0 0 0 53 71 1 6 0 0 0 72 71 1 6 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 72 77 1 0 0 0 0 77 78 1 1 0 0 0 76 79 1 6 0 0 0 75 80 1 1 0 0 0 74 81 1 6 0 0 0 81 82 1 0 0 0 0 45 83 1 6 0 0 0 83 84 1 0 0 0 0 37 85 1 6 0 0 0 M END > <DATABASE_ID> NP0079255 > <DATABASE_NAME> NP-MRD > <SMILES> C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O > <INCHI_IDENTIFIER> InChI=1S/C56H92O29/c1-20(18-75-49-43(71)39(67)36(64)29(14-57)78-49)7-10-56(74)21(2)34-28(85-56)12-26-24-6-5-22-11-23(8-9-54(22,3)25(24)13-33(62)55(26,34)4)77-51-45(73)41(69)46(32(17-60)81-51)82-53-48(84-52-44(72)40(68)37(65)30(15-58)79-52)47(38(66)31(16-59)80-53)83-50-42(70)35(63)27(61)19-76-50/h20-32,34-53,57-61,63-74H,5-19H2,1-4H3/t20-,21+,22+,23+,24-,25+,26+,27-,28+,29-,30-,31-,32-,34+,35+,36-,37-,38-,39+,40+,41-,42-,43-,44-,45-,46+,47+,48-,49-,50+,51-,52+,53+,54+,55-,56-/m1/s1 > <INCHI_KEY> BHLUWQFMLVBJAR-ADZCVLLUSA-N > <FORMULA> C56H92O29 > <MOLECULAR_WEIGHT> 1229.323 > <EXACT_MASS> 1228.572426942 > <JCHEM_ACCEPTOR_COUNT> 29 > <JCHEM_ATOM_COUNT> 177 > <JCHEM_AVERAGE_POLARIZABILITY> 128.01634302353963 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 17 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-16-{[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-10-one > <ALOGPS_LOGP> -1.30 > <JCHEM_LOGP> -4.719945284666665 > <ALOGPS_LOGS> -2.39 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 10 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.893032007554773 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.4630620543226 > <JCHEM_PKA_STRONGEST_BASIC> -3.6786119366911016 > <JCHEM_POLAR_SURFACE_AREA> 462.51000000000016 > <JCHEM_REFRACTIVITY> 279.7231999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 18 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.06e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-16-{[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-10-one > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0079255 ((-)-Polianthoside D)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 C UNK 0 5.013 -0.980 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 4.395 0.431 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 5.307 1.672 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 6.838 1.502 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 7.456 0.092 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 6.544 -1.149 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 7.162 -2.560 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 8.989 0.244 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 9.317 1.748 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 7.988 2.526 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 10.850 1.901 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 11.468 0.490 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 10.318 -0.534 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 10.470 -2.066 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 12.940 0.943 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 13.285 2.444 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 14.757 2.896 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 15.101 4.397 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 16.573 4.849 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 16.918 6.350 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 15.790 7.399 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 16.134 8.900 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 17.607 9.352 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 18.734 8.303 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 18.390 6.802 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 19.518 5.754 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 20.206 8.756 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 17.951 10.853 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 15.007 9.949 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 15.351 11.450 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 15.885 1.847 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 12.618 -0.534 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 8.219 -1.246 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 4.689 3.082 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 3.158 3.252 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 2.246 2.011 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 2.864 0.600 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 1.952 -0.640 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 0.421 -0.471 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.197 0.940 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 0.715 2.180 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 -1.728 1.109 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 -2.640 -0.132 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 -2.021 -1.542 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 -2.934 -2.783 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.464 -2.613 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.083 -1.203 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -4.170 0.038 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -4.789 1.448 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 -6.613 -1.033 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 -5.376 -3.854 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 -6.907 -3.684 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -7.819 -4.925 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -9.350 -4.755 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -9.968 -3.345 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -9.056 -2.104 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 -7.525 -2.274 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 -9.675 -0.694 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 -11.205 -0.524 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 -11.499 -3.175 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 -10.262 -5.996 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 -11.793 -5.827 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -12.705 -7.067 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -14.235 -6.898 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -14.854 -5.487 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -13.942 -4.247 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 -12.411 -4.416 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 -16.385 -5.318 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 -15.148 -8.139 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 -12.086 -8.478 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 -7.201 -6.335 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 -8.113 -7.576 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 -7.495 -8.987 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 -8.407 -10.227 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 -9.937 -10.058 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 -10.556 -8.647 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -9.644 -7.407 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 -10.973 -6.629 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 -11.894 -9.410 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 -10.850 -11.298 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 -7.788 -11.638 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 -6.258 -11.807 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 -2.315 -4.193 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 -0.784 -4.363 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 3.483 -0.810 0.000 0.00 0.00 C+0 CONECT 1 2 6 CONECT 2 1 3 37 CONECT 3 2 4 34 CONECT 4 3 5 10 CONECT 5 4 6 8 33 CONECT 6 5 1 7 CONECT 7 6 CONECT 8 5 9 13 CONECT 9 8 10 11 CONECT 10 9 4 CONECT 11 9 12 CONECT 12 11 13 15 32 CONECT 13 12 8 14 CONECT 14 13 CONECT 15 12 16 CONECT 16 15 17 CONECT 17 16 18 31 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 25 CONECT 21 20 22 CONECT 22 21 23 29 CONECT 23 22 24 28 CONECT 24 23 25 27 CONECT 25 24 20 26 CONECT 26 25 CONECT 27 24 CONECT 28 23 CONECT 29 22 30 CONECT 30 29 CONECT 31 17 CONECT 32 12 CONECT 33 5 CONECT 34 3 35 CONECT 35 34 36 CONECT 36 35 37 41 CONECT 37 36 2 38 85 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 42 CONECT 41 40 36 CONECT 42 40 43 CONECT 43 42 44 48 CONECT 44 43 45 CONECT 45 44 46 83 CONECT 46 45 47 51 CONECT 47 46 48 50 CONECT 48 47 43 49 CONECT 49 48 CONECT 50 47 CONECT 51 46 52 CONECT 52 51 53 57 CONECT 53 52 54 71 CONECT 54 53 55 61 CONECT 55 54 56 60 CONECT 56 55 57 58 CONECT 57 56 52 CONECT 58 56 59 CONECT 59 58 CONECT 60 55 CONECT 61 54 62 CONECT 62 61 63 67 CONECT 63 62 64 70 CONECT 64 63 65 69 CONECT 65 64 66 68 CONECT 66 65 67 CONECT 67 66 62 CONECT 68 65 CONECT 69 64 CONECT 70 63 CONECT 71 53 72 CONECT 72 71 73 77 CONECT 73 72 74 CONECT 74 73 75 81 CONECT 75 74 76 80 CONECT 76 75 77 79 CONECT 77 76 72 78 CONECT 78 77 CONECT 79 76 CONECT 80 75 CONECT 81 74 82 CONECT 82 81 CONECT 83 45 84 CONECT 84 83 CONECT 85 37 MASTER 0 0 0 0 0 0 0 0 85 0 188 0 END SMILES for NP0079255 ((-)-Polianthoside D)C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI for NP0079255 ((-)-Polianthoside D)InChI=1S/C56H92O29/c1-20(18-75-49-43(71)39(67)36(64)29(14-57)78-49)7-10-56(74)21(2)34-28(85-56)12-26-24-6-5-22-11-23(8-9-54(22,3)25(24)13-33(62)55(26,34)4)77-51-45(73)41(69)46(32(17-60)81-51)82-53-48(84-52-44(72)40(68)37(65)30(15-58)79-52)47(38(66)31(16-59)80-53)83-50-42(70)35(63)27(61)19-76-50/h20-32,34-53,57-61,63-74H,5-19H2,1-4H3/t20-,21+,22+,23+,24-,25+,26+,27-,28+,29-,30-,31-,32-,34+,35+,36-,37-,38-,39+,40+,41-,42-,43-,44-,45-,46+,47+,48-,49-,50+,51-,52+,53+,54+,55-,56-/m1/s1 3D Structure for NP0079255 ((-)-Polianthoside D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C56H92O29 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1229.3230 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1228.57243 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-16-{[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-10-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-16-{[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-10-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C56H92O29/c1-20(18-75-49-43(71)39(67)36(64)29(14-57)78-49)7-10-56(74)21(2)34-28(85-56)12-26-24-6-5-22-11-23(8-9-54(22,3)25(24)13-33(62)55(26,34)4)77-51-45(73)41(69)46(32(17-60)81-51)82-53-48(84-52-44(72)40(68)37(65)30(15-58)79-52)47(38(66)31(16-59)80-53)83-50-42(70)35(63)27(61)19-76-50/h20-32,34-53,57-61,63-74H,5-19H2,1-4H3/t20-,21+,22+,23+,24-,25+,26+,27-,28+,29-,30-,31-,32-,34+,35+,36-,37-,38-,39+,40+,41-,42-,43-,44-,45-,46+,47+,48-,49-,50+,51-,52+,53+,54+,55-,56-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | BHLUWQFMLVBJAR-ADZCVLLUSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Steroids and steroid derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Steroidal glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Steroidal 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 | C00043827 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 9962834 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 11788160 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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