Showing NP-Card for (-)-Hellebosaponin A (NP0073516)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-04-28 18:45:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-04-28 18:45:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0073516 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (-)-Hellebosaponin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (-)-Hellebosaponin A is found in Helleborus caucasicus and Helleborus orientalis. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0073516 ((-)-Hellebosaponin A)Mrv1652304282220452D 87 97 0 0 1 0 999 V2000 10.8476 1.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2179 2.0253 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7645 2.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9409 2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4876 3.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6640 3.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2937 2.5708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7470 1.8815 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5707 1.9294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0240 1.2401 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6537 0.5029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1070 -0.1864 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9306 -0.1385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3839 -0.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0137 -1.5650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1900 -1.6129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7367 -0.9236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9131 -0.9716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5428 -1.7088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7192 -1.7568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3489 -2.4940 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8023 -3.1833 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6259 -3.1353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9962 -2.3981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0792 -3.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4320 -3.9205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8853 -4.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5150 -5.3470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7089 -4.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5253 -2.5419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1551 -3.2792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5338 -4.0121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9539 -4.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2166 -4.2285 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3410 -3.4129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7542 -2.8330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7641 -4.9183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3922 -4.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0057 -3.4698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2659 -1.0675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8198 -2.3502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2731 -3.0395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9028 -3.7767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3561 -4.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1797 -4.4180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5500 -3.6808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0967 -2.9915 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4670 -2.2543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3736 -3.6329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6330 -5.1073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7856 -1.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2004 1.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3768 1.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5532 1.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0998 1.7856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4701 2.5228 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8834 3.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1505 2.7240 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2843 1.9099 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5514 1.5312 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9646 2.1111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3349 2.8484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6734 1.3392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8594 1.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3365 1.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5224 1.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6277 2.6155 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4417 2.7493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7329 3.5212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1048 3.2536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2907 3.1199 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7678 3.7580 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9537 3.6242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6625 2.8523 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1854 2.2142 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9995 2.3480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8942 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1516 2.7185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4308 4.2624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0590 4.5299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4270 0.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6585 0.4155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5342 -0.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7657 -0.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1783 -0.9156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6545 1.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0415 2.0732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 6 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 1 0 0 0 12 11 1 6 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 1 0 0 0 19 18 1 6 0 0 0 19 20 1 0 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 19 24 1 0 0 0 0 23 25 1 1 0 0 0 22 26 1 6 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 21 30 1 1 0 0 0 31 30 1 6 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 31 35 1 0 0 0 0 35 36 1 1 0 0 0 34 37 1 1 0 0 0 34 38 1 6 0 0 0 38 39 1 0 0 0 0 20 40 1 1 0 0 0 16 41 1 6 0 0 0 42 41 1 1 0 0 0 42 43 1 0 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 42 47 1 0 0 0 0 47 48 1 6 0 0 0 46 49 1 1 0 0 0 45 50 1 6 0 0 0 15 51 1 6 0 0 0 9 52 1 1 0 0 0 8 53 1 1 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 7 56 1 0 0 0 0 56 57 1 1 0 0 0 57 58 1 0 0 0 0 59 58 1 1 0 0 0 55 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 6 0 0 0 58 62 1 1 0 0 0 61 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 61 68 1 0 0 0 0 68 69 1 6 0 0 0 67 70 1 6 0 0 0 71 70 1 6 0 0 0 71 72 1 0 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 71 76 1 0 0 0 0 75 77 1 6 0 0 0 74 78 1 6 0 0 0 73 79 1 6 0 0 0 72 80 1 1 0 0 0 60 81 1 6 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 2 0 0 0 0 83 85 1 0 0 0 0 55 86 1 1 0 0 0 2 87 1 1 0 0 0 M END 3D MOL for NP0073516 ((-)-Hellebosaponin A)RDKit 3D 175185 0 0 0 0 0 0 0 0999 V2000 9.8370 -3.6450 0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0327 -2.7750 0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8665 -2.7078 -1.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2721 -1.4798 -1.5132 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9734 -1.4058 -1.0438 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2183 -2.2650 -1.8313 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6360 -1.5640 -2.8430 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2569 -2.0863 -3.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4616 -0.8156 -3.2364 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0022 -0.9836 -3.3256 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6887 -1.2733 -4.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4959 -0.5871 -5.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4146 0.0309 -4.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5590 0.6753 -5.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8093 1.9284 -4.3923 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6903 2.7871 -5.0037 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3135 1.4019 -3.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 0.8354 -2.2728 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6025 0.0387 -1.2449 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6568 0.4988 0.0165 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5839 -0.1811 0.6835 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5677 0.2345 2.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5900 -0.6786 2.6575 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3505 -1.9730 2.1780 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9397 -0.2459 2.0982 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7416 -1.4067 2.3146 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5714 -1.2957 3.3926 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0678 -2.1747 4.3798 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0443 -3.4564 3.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3957 -4.0332 3.5463 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1063 -4.4441 4.6684 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2096 -3.0559 2.7173 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9482 -3.2031 1.3579 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0044 -1.6361 3.2091 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5828 -1.6140 4.5102 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9661 0.1735 0.6886 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9408 1.1021 0.4890 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0199 0.8709 -0.2874 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0940 1.6318 -1.4402 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0910 1.3190 -2.3182 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0138 -0.0543 -2.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4425 1.6023 -1.7197 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9812 2.7602 -2.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2050 2.7324 -2.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7930 3.9450 -3.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8212 1.6299 -2.9750 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2220 1.9298 -0.2441 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4679 1.9450 0.3594 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8669 3.1343 0.8929 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.9192 2.9542 2.2879 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1636 2.4100 2.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1481 3.0962 1.6595 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.8099 4.1414 2.3099 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1878 2.1522 1.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5863 1.0732 0.4665 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2449 3.5736 0.5500 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.3009 4.9797 0.5821 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3452 0.8232 0.3795 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0558 -0.3565 0.0385 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1816 0.0267 -3.0684 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4591 -1.4500 -2.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2808 0.3036 -2.9517 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7803 0.9168 -1.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2899 1.1677 -1.8772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9709 -0.1749 -1.9376 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5781 -0.9678 -0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4048 -0.1556 -2.2832 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4162 -0.0069 -1.2265 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5319 0.8461 -1.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6733 0.9011 -1.0701 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7496 1.6523 -1.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0224 1.7867 -0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6605 2.2330 -2.6908 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8608 -1.7475 0.4226 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3415 -3.0590 0.5514 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2467 -1.8100 1.0449 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1745 -2.1912 2.3835 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7866 -1.2471 3.2037 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8286 -1.7728 3.9340 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5794 -0.7289 4.4731 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8827 -1.2418 5.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8130 0.0576 5.5035 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4736 -0.7200 6.6133 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5064 0.5002 4.8783 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7130 0.9894 5.9234 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8036 -0.6306 4.1753 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7118 -0.0671 3.5034 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9970 -3.7382 1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4044 -4.3450 0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8718 -2.6778 -1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2922 -3.5732 -1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2777 -1.5158 -3.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8739 -2.7957 -2.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2524 -2.6130 -4.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 -0.1885 -4.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7125 -1.8327 -2.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5403 -0.9333 -5.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 -2.3875 -4.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3551 -0.5930 -6.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4786 0.0585 -5.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2936 0.9449 -6.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8227 2.3984 -4.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2146 3.3341 -4.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7030 2.2904 -2.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0743 0.6251 -3.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7255 1.7589 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0 0 0 0 0 0 -6.9069 -0.6727 -2.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1515 0.7589 -1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8822 3.9275 -3.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3191 4.8711 -3.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6792 3.9216 -4.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7015 2.9003 -0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1504 3.9679 0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4181 2.7378 3.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1963 1.3233 2.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4398 4.2748 3.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7991 1.7789 1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8723 2.7046 0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0662 0.9629 -0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5795 3.2119 -0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4516 5.3886 0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3553 1.0513 1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3321 -0.9961 -0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2021 -2.1354 -3.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5924 -1.4954 -2.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0615 -1.7135 -1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 1.0189 -3.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3647 1.9570 -1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5618 0.4339 -0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6565 1.7600 -1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4365 1.7340 -2.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 -1.3406 -0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6223 -0.3222 0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1580 -1.8959 -0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5327 0.5346 -3.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0526 0.4533 -0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7405 0.4999 -2.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1640 1.9058 -1.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1313 2.7275 -0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1115 0.8741 -0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8688 1.7143 -1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2466 -1.0339 0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5536 -3.0558 1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7733 -0.8573 1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1958 -0.4025 2.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8860 -0.0161 3.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7030 -1.2640 4.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7783 -2.2699 5.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2187 -0.5309 5.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4184 0.9414 5.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3119 -0.0833 7.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7461 1.3325 4.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4856 1.9272 5.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4377 -1.3594 4.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0182 0.4478 2.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 81 80 1 0 80 79 1 0 79 78 1 0 78 77 1 0 77 76 1 0 76 74 1 0 74 75 1 0 74 5 1 0 5 6 1 6 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 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 25 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 44 46 2 0 42 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 1 52 54 1 0 54 55 1 0 52 56 1 0 56 57 1 0 47 58 1 0 58 59 1 0 18 60 1 0 60 61 1 1 60 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 1 65 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 71 73 2 0 5 4 1 0 4 3 1 0 3 2 1 0 2 1 2 3 78 86 1 0 86 87 1 0 86 84 1 0 84 85 1 0 84 82 1 0 82 83 1 0 82 80 1 0 2 76 1 0 68 5 1 0 67 7 1 0 65 9 1 0 62 10 1 0 60 13 1 0 36 20 1 0 58 38 1 0 34 27 1 0 56 49 1 0 81167 1 0 81168 1 0 81169 1 0 80166 1 6 78165 1 6 76164 1 1 74162 1 1 75163 1 0 7 92 1 6 8 93 1 0 8 94 1 0 9 95 1 6 10 96 1 1 11 97 1 0 11 98 1 0 12 99 1 0 14100 1 0 14101 1 0 15102 1 1 16103 1 0 17104 1 0 17105 1 0 18106 1 1 20107 1 6 22108 1 0 22109 1 0 23110 1 1 24111 1 0 25112 1 1 27113 1 1 29114 1 0 29115 1 0 30116 1 6 31117 1 0 32118 1 6 33119 1 0 34120 1 6 35121 1 0 36122 1 6 38123 1 6 40124 1 6 41125 1 0 41126 1 0 41127 1 0 42128 1 1 45129 1 0 45130 1 0 45131 1 0 47132 1 6 49133 1 1 51134 1 0 51135 1 0 53136 1 0 54137 1 0 54138 1 0 55139 1 0 56140 1 6 57141 1 0 58142 1 1 59143 1 0 61144 1 0 61145 1 0 61146 1 0 62147 1 6 63148 1 0 63149 1 0 64150 1 0 64151 1 0 66152 1 0 66153 1 0 66154 1 0 67155 1 6 68156 1 1 69157 1 0 69158 1 0 72159 1 0 72160 1 0 72161 1 0 3 90 1 0 3 91 1 0 1 88 1 0 1 89 1 0 86174 1 1 87175 1 0 84172 1 6 85173 1 0 82170 1 1 83171 1 0 M END 3D SDF for NP0073516 ((-)-Hellebosaponin A)Mrv1652304282220452D 87 97 0 0 1 0 999 V2000 10.8476 1.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2179 2.0253 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7645 2.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9409 2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4876 3.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6640 3.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2937 2.5708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7470 1.8815 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5707 1.9294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0240 1.2401 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6537 0.5029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1070 -0.1864 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9306 -0.1385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3839 -0.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0137 -1.5650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1900 -1.6129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7367 -0.9236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9131 -0.9716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5428 -1.7088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7192 -1.7568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3489 -2.4940 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8023 -3.1833 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6259 -3.1353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9962 -2.3981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0792 -3.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4320 -3.9205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8853 -4.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5150 -5.3470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7089 -4.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5253 -2.5419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1551 -3.2792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5338 -4.0121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9539 -4.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2166 -4.2285 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3410 -3.4129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7542 -2.8330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7641 -4.9183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3922 -4.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0057 -3.4698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2659 -1.0675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8198 -2.3502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2731 -3.0395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9028 -3.7767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3561 -4.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1797 -4.4180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5500 -3.6808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0967 -2.9915 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4670 -2.2543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3736 -3.6329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6330 -5.1073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7856 -1.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2004 1.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3768 1.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5532 1.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0998 1.7856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4701 2.5228 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8834 3.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1505 2.7240 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2843 1.9099 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5514 1.5312 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9646 2.1111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3349 2.8484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6734 1.3392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8594 1.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3365 1.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5224 1.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6277 2.6155 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4417 2.7493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7329 3.5212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1048 3.2536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2907 3.1199 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7678 3.7580 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9537 3.6242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6625 2.8523 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1854 2.2142 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9995 2.3480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8942 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1516 2.7185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4308 4.2624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0590 4.5299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4270 0.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6585 0.4155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5342 -0.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7657 -0.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1783 -0.9156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6545 1.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0415 2.0732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 6 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 1 0 0 0 12 11 1 6 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 17 18 1 1 0 0 0 19 18 1 6 0 0 0 19 20 1 0 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 19 24 1 0 0 0 0 23 25 1 1 0 0 0 22 26 1 6 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 21 30 1 1 0 0 0 31 30 1 6 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 31 35 1 0 0 0 0 35 36 1 1 0 0 0 34 37 1 1 0 0 0 34 38 1 6 0 0 0 38 39 1 0 0 0 0 20 40 1 1 0 0 0 16 41 1 6 0 0 0 42 41 1 1 0 0 0 42 43 1 0 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 42 47 1 0 0 0 0 47 48 1 6 0 0 0 46 49 1 1 0 0 0 45 50 1 6 0 0 0 15 51 1 6 0 0 0 9 52 1 1 0 0 0 8 53 1 1 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 7 56 1 0 0 0 0 56 57 1 1 0 0 0 57 58 1 0 0 0 0 59 58 1 1 0 0 0 55 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 6 0 0 0 58 62 1 1 0 0 0 61 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 61 68 1 0 0 0 0 68 69 1 6 0 0 0 67 70 1 6 0 0 0 71 70 1 6 0 0 0 71 72 1 0 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 71 76 1 0 0 0 0 75 77 1 6 0 0 0 74 78 1 6 0 0 0 73 79 1 6 0 0 0 72 80 1 1 0 0 0 60 81 1 6 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 2 0 0 0 0 83 85 1 0 0 0 0 55 86 1 1 0 0 0 2 87 1 1 0 0 0 M END > <DATABASE_ID> NP0073516 > <DATABASE_NAME> NP-MRD > <SMILES> C[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@]3(O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](O)C[C@@H](O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]9OC[C@](O)(CO)[C@H]9O)[C@H]8O)[C@]7(C)[C@H]6CC[C@]5(C)[C@H]4[C@@H]3COC(C)=O)OCC2=C)[C@H](O)[C@@H](O)[C@H]1O > <INCHI_IDENTIFIER> InChI=1S/C58H88O29/c1-21-15-78-58(48(71)43(21)83-51-41(69)39(67)37(65)22(2)79-51)31(16-74-24(4)60)36-34(87-58)14-30-28-9-8-26-12-27(62)13-35(56(26,7)29(28)10-11-55(30,36)6)82-53-47(45(33(64)18-76-53)84-50-40(68)38(66)32(63)17-75-50)86-52-42(70)46(44(23(3)80-52)81-25(5)61)85-54-49(72)57(73,19-59)20-77-54/h8,22-23,27-54,59,62-73H,1,9-20H2,2-7H3/t22-,23+,27-,28-,29+,30+,31+,32-,33+,34+,35-,36+,37+,38+,39+,40-,41-,42-,43+,44+,45+,46+,47-,48+,49+,50+,51+,52+,53+,54+,55+,56+,57-,58+/m1/s1 > <INCHI_KEY> GWKXWFUKJVEVIT-WQQMTPKOSA-N > <FORMULA> C58H88O29 > <MOLECULAR_WEIGHT> 1249.313 > <EXACT_MASS> 1248.541126814 > <JCHEM_ACCEPTOR_COUNT> 27 > <JCHEM_ATOM_COUNT> 175 > <JCHEM_AVERAGE_POLARIZABILITY> 126.95185107662425 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 13 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> [(1'S,2S,2'S,3S,4S,4'S,7'R,8'R,9'S,12'S,13'R,14'R,16'R)-14'-{[(2S,3R,4S,5S)-3-{[(2S,3R,4S,5S,6S)-5-(acetyloxy)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,16'-dihydroxy-9',13'-dimethyl-5-methylidene-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-7'-yl]methyl acetate > <ALOGPS_LOGP> -0.22 > <JCHEM_LOGP> -3.709890458333332 > <ALOGPS_LOGS> -2.57 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 11 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.881212337104396 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.464539254724647 > <JCHEM_PKA_STRONGEST_BASIC> -3.672686770855928 > <JCHEM_POLAR_SURFACE_AREA> 426.35000000000014 > <JCHEM_REFRACTIVITY> 285.0788 > <JCHEM_ROTATABLE_BOND_COUNT> 16 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.36e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (1'S,2S,2'S,3S,4S,4'S,7'R,8'R,9'S,12'S,13'R,14'R,16'R)-14'-{[(2S,3R,4S,5S)-3-{[(2S,3R,4S,5S,6S)-5-(acetyloxy)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,16'-dihydroxy-9',13'-dimethyl-5-methylidene-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-7'-ylmethyl acetate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0073516 ((-)-Hellebosaponin A)HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 20.249 2.404 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 20.940 3.781 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 20.094 5.067 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 18.556 4.978 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 17.710 6.264 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 16.173 6.175 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 15.482 4.799 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 16.328 3.512 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 17.865 3.602 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 18.711 2.315 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 18.020 0.939 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 18.866 -0.348 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 20.404 -0.258 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 21.250 -1.545 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 20.559 -2.921 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 19.021 -3.011 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 18.175 -1.724 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 16.638 -1.814 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 15.947 -3.190 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 14.409 -3.279 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 13.718 -4.655 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 14.564 -5.942 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 16.102 -5.853 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 16.793 -4.476 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 16.948 -7.139 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 13.873 -7.318 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 14.719 -8.605 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 14.028 -9.981 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 16.257 -8.515 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 12.181 -4.745 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 11.489 -6.121 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 12.197 -7.489 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 11.114 -8.584 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 9.738 -7.893 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 9.970 -6.371 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 8.875 -5.288 0.000 0.00 0.00 O+0 HETATM 37 O UNK 0 8.893 -9.181 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 8.199 -7.838 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 7.477 -6.477 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 13.563 -1.993 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 18.330 -4.387 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 19.176 -5.674 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 18.485 -7.050 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 19.331 -8.336 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 20.869 -8.247 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 21.560 -6.871 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 20.714 -5.584 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 21.405 -4.208 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 23.097 -6.781 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 21.715 -9.534 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 22.000 -3.465 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 17.174 2.225 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 15.637 2.136 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 14.099 2.046 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 13.253 3.333 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 13.944 4.709 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 12.849 5.792 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 11.481 5.085 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 11.731 3.565 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 10.363 2.858 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 9.267 3.941 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 9.959 5.317 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 8.724 2.500 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 7.204 2.250 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 6.228 3.441 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 4.708 3.192 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 6.772 4.882 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 8.291 5.132 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 8.835 6.573 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 5.796 6.073 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 4.276 5.824 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 3.300 7.015 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 1.780 6.765 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 1.237 5.324 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 2.213 4.133 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 3.732 4.383 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 1.669 2.692 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 -0.283 5.075 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 0.804 7.956 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 3.843 8.456 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 10.130 1.336 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 8.696 0.776 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 8.464 -0.747 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 7.029 -1.307 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 9.666 -1.709 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 12.422 2.037 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 22.477 3.870 0.000 0.00 0.00 O+0 CONECT 1 2 10 CONECT 2 1 3 87 CONECT 3 2 4 CONECT 4 3 5 9 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 56 CONECT 8 7 9 53 CONECT 9 8 4 10 52 CONECT 10 9 1 11 CONECT 11 10 12 CONECT 12 11 13 17 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 51 CONECT 16 15 17 41 CONECT 17 16 12 18 CONECT 18 17 19 CONECT 19 18 20 24 CONECT 20 19 21 40 CONECT 21 20 22 30 CONECT 22 21 23 26 CONECT 23 22 24 25 CONECT 24 23 19 CONECT 25 23 CONECT 26 22 27 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 CONECT 30 21 31 CONECT 31 30 32 35 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 37 38 CONECT 35 34 31 36 CONECT 36 35 CONECT 37 34 CONECT 38 34 39 CONECT 39 38 CONECT 40 20 CONECT 41 16 42 CONECT 42 41 43 47 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 46 50 CONECT 46 45 47 49 CONECT 47 46 42 48 CONECT 48 47 CONECT 49 46 CONECT 50 45 CONECT 51 15 CONECT 52 9 CONECT 53 8 54 CONECT 54 53 55 CONECT 55 54 56 59 86 CONECT 56 55 7 57 CONECT 57 56 58 CONECT 58 57 59 62 CONECT 59 58 55 60 CONECT 60 59 61 81 CONECT 61 60 62 63 68 CONECT 62 61 58 CONECT 63 61 64 CONECT 64 63 65 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 70 CONECT 68 67 61 69 CONECT 69 68 CONECT 70 67 71 CONECT 71 70 72 76 CONECT 72 71 73 80 CONECT 73 72 74 79 CONECT 74 73 75 78 CONECT 75 74 76 77 CONECT 76 75 71 CONECT 77 75 CONECT 78 74 CONECT 79 73 CONECT 80 72 CONECT 81 60 82 CONECT 82 81 83 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 CONECT 86 55 CONECT 87 2 MASTER 0 0 0 0 0 0 0 0 87 0 194 0 END SMILES for NP0073516 ((-)-Hellebosaponin A)C[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@]3(O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](O)C[C@@H](O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]9OC[C@](O)(CO)[C@H]9O)[C@H]8O)[C@]7(C)[C@H]6CC[C@]5(C)[C@H]4[C@@H]3COC(C)=O)OCC2=C)[C@H](O)[C@@H](O)[C@H]1O INCHI for NP0073516 ((-)-Hellebosaponin A)InChI=1S/C58H88O29/c1-21-15-78-58(48(71)43(21)83-51-41(69)39(67)37(65)22(2)79-51)31(16-74-24(4)60)36-34(87-58)14-30-28-9-8-26-12-27(62)13-35(56(26,7)29(28)10-11-55(30,36)6)82-53-47(45(33(64)18-76-53)84-50-40(68)38(66)32(63)17-75-50)86-52-42(70)46(44(23(3)80-52)81-25(5)61)85-54-49(72)57(73,19-59)20-77-54/h8,22-23,27-54,59,62-73H,1,9-20H2,2-7H3/t22-,23+,27-,28-,29+,30+,31+,32-,33+,34+,35-,36+,37+,38+,39+,40-,41-,42-,43+,44+,45+,46+,47-,48+,49+,50+,51+,52+,53+,54+,55+,56+,57-,58+/m1/s1 3D Structure for NP0073516 ((-)-Hellebosaponin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C58H88O29 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1249.3130 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1248.54113 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | [(1'S,2S,2'S,3S,4S,4'S,7'R,8'R,9'S,12'S,13'R,14'R,16'R)-14'-{[(2S,3R,4S,5S)-3-{[(2S,3R,4S,5S,6S)-5-(acetyloxy)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,16'-dihydroxy-9',13'-dimethyl-5-methylidene-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-7'-yl]methyl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1'S,2S,2'S,3S,4S,4'S,7'R,8'R,9'S,12'S,13'R,14'R,16'R)-14'-{[(2S,3R,4S,5S)-3-{[(2S,3R,4S,5S,6S)-5-(acetyloxy)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,16'-dihydroxy-9',13'-dimethyl-5-methylidene-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-7'-ylmethyl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@]3(O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](O)C[C@@H](O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]9OC[C@](O)(CO)[C@H]9O)[C@H]8O)[C@]7(C)[C@H]6CC[C@]5(C)[C@H]4[C@@H]3COC(C)=O)OCC2=C)[C@H](O)[C@@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C58H88O29/c1-21-15-78-58(48(71)43(21)83-51-41(69)39(67)37(65)22(2)79-51)31(16-74-24(4)60)36-34(87-58)14-30-28-9-8-26-12-27(62)13-35(56(26,7)29(28)10-11-55(30,36)6)82-53-47(45(33(64)18-76-53)84-50-40(68)38(66)32(63)17-75-50)86-52-42(70)46(44(23(3)80-52)81-25(5)61)85-54-49(72)57(73,19-59)20-77-54/h8,22-23,27-54,59,62-73H,1,9-20H2,2-7H3/t22-,23+,27-,28-,29+,30+,31+,32-,33+,34+,35-,36+,37+,38+,39+,40-,41-,42-,43+,44+,45+,46+,47-,48+,49+,50+,51+,52+,53+,54+,55+,56+,57-,58+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | GWKXWFUKJVEVIT-WQQMTPKOSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |