Showing NP-Card for Chakasaponin II (NP0071018)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-04-28 16:25:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-04-28 16:25:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0071018 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Chakasaponin II | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Chakasaponin II is found in Camellia sinensis . | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0071018 (Chakasaponin II)Mrv1652304282218252D 89 97 0 0 1 0 999 V2000 9.4142 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8267 -1.6129 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4142 -0.8984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5892 -0.8984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1767 -1.6129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5892 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3517 -1.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9392 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1142 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7017 -1.6129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1142 -0.8984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9392 -0.8984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3517 -0.1840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1767 -0.1840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5892 0.5305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9392 0.5305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5267 -0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7017 -0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8767 -0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4642 -0.8984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8767 -1.6129 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4642 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6392 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2267 -1.6129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6392 -0.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9395 -0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6104 -0.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4017 -1.6129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9892 -2.3274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4017 -3.0418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9892 -3.7563 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1642 -3.7563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7517 -3.0418 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1642 -2.3274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7517 -1.6129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0733 -1.6129 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4858 -0.8984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3108 -0.8984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7233 -1.6129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3108 -2.3274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4858 -2.3274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5721 -3.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1313 -2.4136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5483 -1.6129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7233 -0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3108 0.5305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0733 -3.0418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4858 -3.7563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0733 -4.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4858 -5.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3108 -5.1852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3852 -4.3802 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4014 -3.4182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7012 -2.6735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6207 -2.7620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9532 -3.2470 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0395 -4.0674 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7931 -4.4030 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3351 -3.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3743 -3.0976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9699 -4.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6526 -3.5154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7782 -3.2470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4634 -4.8258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7233 -5.8997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7517 -4.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4017 -4.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9892 -5.1852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2267 -4.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2892 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0279 -0.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0017 -0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0879 0.6365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8267 -0.1840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6517 -0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0642 -0.8984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0642 0.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8892 0.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3017 1.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6517 1.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6517 -1.6129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0642 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6517 -3.0418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8892 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3017 -3.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1267 -3.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3017 -1.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4430 -3.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1138 -2.7645 0.0000 C 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 1 0 0 0 0 5 6 1 1 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 10 9 1 6 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 4 14 1 0 0 0 0 14 15 1 1 0 0 0 13 16 1 1 0 0 0 12 17 1 1 0 0 0 11 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 10 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 0 0 0 0 25 27 1 0 0 0 0 24 28 1 6 0 0 0 29 28 1 1 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 29 34 1 0 0 0 0 34 35 1 1 0 0 0 36 35 1 1 0 0 0 36 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 41 42 1 6 0 0 0 40 43 1 1 0 0 0 39 44 1 1 0 0 0 38 45 1 1 0 0 0 45 46 1 0 0 0 0 33 47 1 6 0 0 0 48 47 1 6 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 48 53 1 0 0 0 0 53 54 1 1 0 0 0 55 54 1 1 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 55 60 1 0 0 0 0 58 61 1 6 0 0 0 57 62 1 1 0 0 0 56 63 1 6 0 0 0 52 64 1 6 0 0 0 51 65 1 6 0 0 0 32 66 1 1 0 0 0 31 67 1 6 0 0 0 67 68 2 0 0 0 0 67 69 1 0 0 0 0 21 70 1 6 0 0 0 11 71 1 6 0 0 0 4 72 1 6 0 0 0 72 73 1 0 0 0 0 3 74 1 1 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 2 0 0 0 0 78 79 1 0 0 0 0 77 80 1 0 0 0 0 2 81 1 6 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 82 84 1 0 0 0 0 84 85 2 0 0 0 0 85 86 1 0 0 0 0 84 87 1 0 0 0 0 1 88 1 0 0 0 0 1 89 1 0 0 0 0 M END 3D MOL for NP0071018 (Chakasaponin II)RDKit 3D 185193 0 0 0 0 0 0 0 0999 V2000 14.6398 -0.8418 -2.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1857 -1.0678 -2.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3416 -0.1372 -1.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8762 1.2158 -1.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9153 -0.4405 -1.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4544 -1.5840 -1.9561 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0070 0.5172 -1.2913 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6322 0.2157 -1.1428 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2441 0.5882 0.2420 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9742 -0.1048 1.2047 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8761 0.4727 2.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0232 1.7173 1.9902 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6141 -0.2866 3.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5498 0.4222 3.9809 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4821 -1.5904 3.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2489 -2.3728 4.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7283 0.5187 0.5092 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6061 1.5504 1.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3429 1.7218 2.1128 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9589 1.0448 -0.6322 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4313 0.6751 -2.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8841 1.0579 -2.1602 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3345 0.6034 -3.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1451 2.5171 -2.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5124 0.7020 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 1.6426 -0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1797 1.4687 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7999 0.0172 -0.3911 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3496 -0.2118 -0.0823 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1484 0.3028 1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4103 0.5337 -1.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8843 0.3314 -1.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3694 -0.9915 -0.6579 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2330 -0.7918 0.4537 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5381 -1.1165 0.2148 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9541 -2.1039 1.0822 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9522 -1.8033 2.4144 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1803 -2.4314 3.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9927 -3.0880 2.3262 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4101 -2.2738 4.3654 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9690 -0.3252 2.7348 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7484 0.2816 2.7600 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9535 0.3075 1.7602 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2358 -0.1480 2.0829 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0756 0.8488 2.4773 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3168 0.8482 3.8736 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7374 2.1766 4.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0978 2.3478 3.5578 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.0191 1.4957 4.1743 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1650 2.1237 2.0396 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.5156 1.8293 1.8083 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3584 0.8864 1.7224 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1792 0.5843 0.4161 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8147 -0.5725 -0.0131 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8070 -1.4328 -0.4846 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2497 -2.6914 -0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7238 -2.7453 -1.1143 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.4270 -3.0343 0.0301 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1957 -1.5222 -1.8432 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.8412 -1.6488 -3.1765 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6583 -0.2485 -1.2124 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.6637 0.6622 -0.9831 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5179 0.0547 0.3631 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0248 1.2033 -0.2406 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7925 1.5867 -1.3116 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9715 1.6257 -2.4551 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7444 1.5647 -3.6150 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8820 1.9202 -4.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8238 1.0101 -4.8910 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9621 2.4453 -3.5271 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0951 3.0841 -4.7725 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8471 3.4912 -2.4667 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0199 4.5324 -2.9428 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3367 2.9968 -1.1492 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3290 2.9835 -0.1682 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3715 -2.0442 -0.3542 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8107 -2.7715 0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5163 -3.1180 -1.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0574 -1.6647 -0.3413 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8723 -2.4880 0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3422 -2.2639 0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7701 -0.8312 0.3842 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8867 -0.3080 1.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1295 -0.7184 -0.2638 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9394 -1.2576 -1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1907 -1.5239 0.4029 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6854 -2.5104 -0.4554 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3336 -0.8235 1.0129 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4942 -1.6435 0.8925 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1812 -1.7399 -2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9283 -0.7283 -3.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0113 0.0115 -1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7594 -2.0504 -2.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6563 1.4678 -2.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0895 1.9887 -1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3825 1.2447 -0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4804 -0.8263 -1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5492 1.6736 0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5391 1.5248 3.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2271 0.3259 5.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5942 0.1043 3.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7910 -2.0910 2.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4365 -3.4034 3.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1776 -1.8586 4.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5978 -2.4039 5.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0569 2.4896 1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2323 1.1707 2.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2154 1.7104 3.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0499 2.1717 -0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4011 -0.4084 -2.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8165 1.2194 -2.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4501 0.7035 -3.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0394 -0.4396 -3.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8901 1.2760 -4.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8577 2.9684 -1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2642 2.6453 -2.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7411 3.0212 -2.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9723 2.6917 -0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7450 1.9844 -1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8586 1.9969 0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8983 -0.2415 -1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4813 1.0496 1.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1334 0.8498 1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3706 -0.4745 1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0396 0.2775 -2.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2306 1.6266 -0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2838 0.5435 -2.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3719 1.1481 -0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0940 -1.3760 -1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6915 -1.5282 -0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1113 -2.2640 2.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3142 -2.1495 4.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4071 -0.2480 3.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8656 1.2412 2.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9182 1.4007 1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5362 1.8314 2.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0448 2.8905 3.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7770 2.4014 5.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4835 3.3795 3.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6522 0.5543 4.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8254 3.0384 1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1321 2.4985 2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9969 0.0414 2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4269 -1.0528 0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0121 -3.4383 -0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6952 -3.0120 -1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8635 -3.6119 -1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1517 -3.6499 -0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3154 -1.5012 -1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6070 -2.5979 -3.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9478 0.1782 -1.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5285 0.1928 -1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4190 -0.2378 -0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6721 0.9273 -1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0760 0.5165 -3.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4802 2.9559 -4.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5025 1.9501 -5.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1497 0.1498 -5.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8850 1.8220 -3.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4824 3.9904 -4.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8659 3.9432 -2.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5426 5.3499 -3.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5281 3.6539 -0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1086 3.5381 0.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1662 -2.0695 1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6707 -3.4059 0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0588 -3.4882 1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3685 -3.7762 -1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7594 -2.6172 -2.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -3.6628 -1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4774 -1.8518 -1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7261 -3.5941 0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5519 -2.3501 1.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7844 -2.9641 -0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7496 -2.6733 1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1820 -0.8390 2.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8907 -0.5950 2.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8231 0.7764 1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0214 -0.4582 -2.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7133 -2.0061 -1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9876 -1.8325 -1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6902 -2.1412 1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9039 -3.3514 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2481 -0.7535 2.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2243 -2.4977 1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 9 17 1 0 17 18 1 1 18 19 1 0 17 88 1 0 88 89 1 0 88 86 1 0 86 87 1 0 86 84 1 0 84 85 1 6 84 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 1 29 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 48 50 1 0 50 51 1 0 50 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 57 59 1 0 59 60 1 0 59 61 1 0 61 62 1 0 43 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 67 70 1 0 70 71 1 0 70 72 1 0 72 73 1 0 72 74 1 0 74 75 1 0 37 38 1 0 38 40 1 0 38 39 2 0 33 76 1 0 76 77 1 1 76 78 1 0 76 79 1 0 79 80 1 0 80 81 1 0 81 82 1 0 82 83 1 1 25 20 1 0 20 21 1 0 21 22 1 0 22 23 1 6 22 24 1 0 22 8 1 0 20 17 1 0 82 84 1 0 82 28 1 0 79 29 1 0 63 35 1 0 74 65 1 0 52 45 1 0 61 54 1 0 1 90 1 0 1 91 1 0 1 92 1 0 2 93 1 0 4 94 1 0 4 95 1 0 4 96 1 0 8 97 1 6 9 98 1 6 14 99 1 0 14100 1 0 14101 1 0 15102 1 0 16103 1 0 16104 1 0 16105 1 0 18106 1 0 18107 1 0 19108 1 0 88184 1 1 89185 1 0 86182 1 1 87183 1 0 85179 1 0 85180 1 0 85181 1 0 26118 1 0 27119 1 0 27120 1 0 28121 1 6 30122 1 0 30123 1 0 30124 1 0 31125 1 0 31126 1 0 32127 1 0 32128 1 0 33129 1 6 35130 1 6 37131 1 1 41133 1 1 42134 1 0 43135 1 1 45136 1 1 47137 1 0 47138 1 0 48139 1 6 49140 1 0 50141 1 6 51142 1 0 52143 1 1 54144 1 1 56145 1 0 56146 1 0 57147 1 6 58148 1 0 59149 1 6 60150 1 0 61151 1 6 62152 1 0 63153 1 6 65154 1 6 67155 1 6 68156 1 0 68157 1 0 69158 1 0 70159 1 1 71160 1 0 72161 1 1 73162 1 0 74163 1 1 75164 1 0 40132 1 0 77165 1 0 77166 1 0 77167 1 0 78168 1 0 78169 1 0 78170 1 0 79171 1 6 80172 1 0 80173 1 0 81174 1 0 81175 1 0 83176 1 0 83177 1 0 83178 1 0 20109 1 6 21110 1 0 21111 1 0 23112 1 0 23113 1 0 23114 1 0 24115 1 0 24116 1 0 24117 1 0 M END 3D SDF for NP0071018 (Chakasaponin II)Mrv1652304282218252D 89 97 0 0 1 0 999 V2000 9.4142 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8267 -1.6129 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4142 -0.8984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5892 -0.8984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1767 -1.6129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5892 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3517 -1.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9392 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1142 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7017 -1.6129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1142 -0.8984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9392 -0.8984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3517 -0.1840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1767 -0.1840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5892 0.5305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9392 0.5305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5267 -0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7017 -0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8767 -0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4642 -0.8984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8767 -1.6129 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4642 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6392 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2267 -1.6129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6392 -0.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9395 -0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6104 -0.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4017 -1.6129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9892 -2.3274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4017 -3.0418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9892 -3.7563 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1642 -3.7563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7517 -3.0418 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1642 -2.3274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7517 -1.6129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0733 -1.6129 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4858 -0.8984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3108 -0.8984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7233 -1.6129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3108 -2.3274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4858 -2.3274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5721 -3.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1313 -2.4136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5483 -1.6129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7233 -0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3108 0.5305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0733 -3.0418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4858 -3.7563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0733 -4.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4858 -5.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3108 -5.1852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3852 -4.3802 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4014 -3.4182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7012 -2.6735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6207 -2.7620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9532 -3.2470 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0395 -4.0674 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7931 -4.4030 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3351 -3.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3743 -3.0976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9699 -4.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6526 -3.5154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7782 -3.2470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4634 -4.8258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7233 -5.8997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7517 -4.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4017 -4.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9892 -5.1852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2267 -4.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2892 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0279 -0.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0017 -0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0879 0.6365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8267 -0.1840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6517 -0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0642 -0.8984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0642 0.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8892 0.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3017 1.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6517 1.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6517 -1.6129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0642 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6517 -3.0418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8892 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3017 -3.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1267 -3.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3017 -1.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4430 -3.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1138 -2.7645 0.0000 C 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 1 0 0 0 0 5 6 1 1 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 10 9 1 6 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 4 14 1 0 0 0 0 14 15 1 1 0 0 0 13 16 1 1 0 0 0 12 17 1 1 0 0 0 11 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 10 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 0 0 0 0 25 27 1 0 0 0 0 24 28 1 6 0 0 0 29 28 1 1 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 29 34 1 0 0 0 0 34 35 1 1 0 0 0 36 35 1 1 0 0 0 36 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 41 42 1 6 0 0 0 40 43 1 1 0 0 0 39 44 1 1 0 0 0 38 45 1 1 0 0 0 45 46 1 0 0 0 0 33 47 1 6 0 0 0 48 47 1 6 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 48 53 1 0 0 0 0 53 54 1 1 0 0 0 55 54 1 1 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 55 60 1 0 0 0 0 58 61 1 6 0 0 0 57 62 1 1 0 0 0 56 63 1 6 0 0 0 52 64 1 6 0 0 0 51 65 1 6 0 0 0 32 66 1 1 0 0 0 31 67 1 6 0 0 0 67 68 2 0 0 0 0 67 69 1 0 0 0 0 21 70 1 6 0 0 0 11 71 1 6 0 0 0 4 72 1 6 0 0 0 72 73 1 0 0 0 0 3 74 1 1 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 2 0 0 0 0 78 79 1 0 0 0 0 77 80 1 0 0 0 0 2 81 1 6 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 82 84 1 0 0 0 0 84 85 2 0 0 0 0 85 86 1 0 0 0 0 84 87 1 0 0 0 0 1 88 1 0 0 0 0 1 89 1 0 0 0 0 M END > <DATABASE_ID> NP0071018 > <DATABASE_NAME> NP-MRD > <SMILES> C\C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)C(\C)=C\C)[C@]2(CO)[C@H](O)[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C > <INCHI_IDENTIFIER> InChI=1S/C62H96O27/c1-12-25(3)51(78)88-48-49(89-52(79)26(4)13-2)62(24-64)28(20-57(48,5)6)27-14-15-33-59(9)18-17-34(58(7,8)32(59)16-19-60(33,10)61(27,11)46(74)47(62)75)83-56-45(87-54-40(72)38(70)37(69)31(21-63)82-54)42(41(73)43(85-56)50(76)77)84-55-44(36(68)30(66)23-81-55)86-53-39(71)35(67)29(65)22-80-53/h12-14,28-49,53-56,63-75H,15-24H2,1-11H3,(H,76,77)/b25-12+,26-13+/t28-,29+,30-,31+,32-,33+,34-,35-,36?,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47+,48-,49-,53-,54-,55-,56-,59-,60+,61-,62-/m0/s1 > <INCHI_KEY> PGWPRNGBVSFHFT-SZCKNJJOSA-N > <FORMULA> C62H96O27 > <MOLECULAR_WEIGHT> 1273.423 > <EXACT_MASS> 1272.613897831 > <JCHEM_ACCEPTOR_COUNT> 25 > <JCHEM_ATOM_COUNT> 185 > <JCHEM_AVERAGE_POLARIZABILITY> 133.29412978907885 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 14 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3S,4S,5R,6S)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis({[(2E)-2-methylbut-2-enoyl]oxy})-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid > <ALOGPS_LOGP> 1.48 > <JCHEM_LOGP> 0.7462315583333322 > <ALOGPS_LOGS> -3.26 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 9 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.9119426126771 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.302064331221935 > <JCHEM_PKA_STRONGEST_BASIC> -3.672687979278791 > <JCHEM_POLAR_SURFACE_AREA> 426.73 > <JCHEM_REFRACTIVITY> 304.38320000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 17 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.05e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3S,4S,5R,6S)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis({[(2E)-2-methylbut-2-enoyl]oxy})-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0071018 (Chakasaponin II)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 17.573 -4.344 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 18.343 -3.011 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 17.573 -1.677 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 16.033 -1.677 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 15.263 -3.011 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 16.033 -4.344 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 13.723 -3.011 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 12.953 -4.344 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 11.413 -4.344 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 10.643 -3.011 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 11.413 -1.677 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 12.953 -1.677 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 13.723 -0.343 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 15.263 -0.343 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 16.033 0.990 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 12.953 0.990 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 12.183 -0.343 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 10.643 -0.343 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 9.103 -0.343 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 8.333 -1.677 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 9.103 -3.011 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 8.333 -4.344 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 6.793 -4.344 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 6.023 -3.011 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 6.793 -1.677 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 5.487 -0.861 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 6.739 -0.138 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 4.483 -3.011 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 3.713 -4.344 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 4.483 -5.678 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 3.713 -7.012 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 2.173 -7.012 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 1.403 -5.678 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 2.173 -4.344 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 1.403 -3.011 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 -0.137 -3.011 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 -0.907 -1.677 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 -2.447 -1.677 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -3.217 -3.011 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -2.447 -4.344 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.907 -4.344 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 -1.068 -5.876 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 -3.978 -4.505 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 -4.757 -3.011 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 -3.217 -0.343 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 -2.447 0.990 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 -0.137 -5.678 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 -0.907 -7.012 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -0.137 -8.345 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 -0.907 -9.679 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -2.447 -9.679 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.586 -8.176 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -2.616 -6.381 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 -3.176 -4.991 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 -4.892 -5.156 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -3.646 -6.061 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -3.807 -7.593 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -5.214 -8.219 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -6.226 -6.704 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 -6.299 -5.782 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 -3.677 -8.119 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 -4.951 -6.562 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 -5.186 -6.061 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -4.598 -9.008 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 -3.217 -11.013 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 1.403 -8.345 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 4.483 -8.345 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 3.713 -9.679 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 6.023 -8.345 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 9.873 -4.344 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 11.252 -0.145 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 16.803 -0.343 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 16.964 1.188 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 18.343 -0.343 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 19.883 -0.343 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 20.653 -1.677 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 20.653 0.990 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 22.193 0.990 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 22.963 2.324 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 19.883 2.324 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 19.883 -3.011 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 20.653 -4.344 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 19.883 -5.678 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 22.193 -4.344 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 22.963 -5.678 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 24.503 -5.678 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 22.963 -3.011 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 17.627 -5.883 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 18.879 -5.160 0.000 0.00 0.00 C+0 CONECT 1 2 6 88 89 CONECT 2 1 3 81 CONECT 3 2 4 74 CONECT 4 3 5 14 72 CONECT 5 4 6 7 CONECT 6 5 1 CONECT 7 5 8 12 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 21 CONECT 11 10 12 18 71 CONECT 12 11 7 13 17 CONECT 13 12 14 16 CONECT 14 13 4 15 CONECT 15 14 CONECT 16 13 CONECT 17 12 CONECT 18 11 19 CONECT 19 18 20 CONECT 20 19 21 25 CONECT 21 20 10 22 70 CONECT 22 21 23 CONECT 23 22 24 CONECT 24 23 25 28 CONECT 25 24 20 26 27 CONECT 26 25 CONECT 27 25 CONECT 28 24 29 CONECT 29 28 30 34 CONECT 30 29 31 CONECT 31 30 32 67 CONECT 32 31 33 66 CONECT 33 32 34 47 CONECT 34 33 29 35 CONECT 35 34 36 CONECT 36 35 37 41 CONECT 37 36 38 CONECT 38 37 39 45 CONECT 39 38 40 44 CONECT 40 39 41 43 CONECT 41 40 36 42 CONECT 42 41 CONECT 43 40 CONECT 44 39 CONECT 45 38 46 CONECT 46 45 CONECT 47 33 48 CONECT 48 47 49 53 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 50 52 65 CONECT 52 51 53 64 CONECT 53 52 48 54 CONECT 54 53 55 CONECT 55 54 56 60 CONECT 56 55 57 63 CONECT 57 56 58 62 CONECT 58 57 59 61 CONECT 59 58 60 CONECT 60 59 55 CONECT 61 58 CONECT 62 57 CONECT 63 56 CONECT 64 52 CONECT 65 51 CONECT 66 32 CONECT 67 31 68 69 CONECT 68 67 CONECT 69 67 CONECT 70 21 CONECT 71 11 CONECT 72 4 73 CONECT 73 72 CONECT 74 3 75 CONECT 75 74 76 77 CONECT 76 75 CONECT 77 75 78 80 CONECT 78 77 79 CONECT 79 78 CONECT 80 77 CONECT 81 2 82 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 85 87 CONECT 85 84 86 CONECT 86 85 CONECT 87 84 CONECT 88 1 CONECT 89 1 MASTER 0 0 0 0 0 0 0 0 89 0 194 0 END SMILES for NP0071018 (Chakasaponin II)C\C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)C(\C)=C\C)[C@]2(CO)[C@H](O)[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C INCHI for NP0071018 (Chakasaponin II)InChI=1S/C62H96O27/c1-12-25(3)51(78)88-48-49(89-52(79)26(4)13-2)62(24-64)28(20-57(48,5)6)27-14-15-33-59(9)18-17-34(58(7,8)32(59)16-19-60(33,10)61(27,11)46(74)47(62)75)83-56-45(87-54-40(72)38(70)37(69)31(21-63)82-54)42(41(73)43(85-56)50(76)77)84-55-44(36(68)30(66)23-81-55)86-53-39(71)35(67)29(65)22-80-53/h12-14,28-49,53-56,63-75H,15-24H2,1-11H3,(H,76,77)/b25-12+,26-13+/t28-,29+,30-,31+,32-,33+,34-,35-,36?,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47+,48-,49-,53-,54-,55-,56-,59-,60+,61-,62-/m0/s1 3D Structure for NP0071018 (Chakasaponin II) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C62H96O27 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1273.4230 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1272.61390 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3S,4S,5R,6S)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis({[(2E)-2-methylbut-2-enoyl]oxy})-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3S,4S,5R,6S)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis({[(2E)-2-methylbut-2-enoyl]oxy})-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C\C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)C(\C)=C\C)[C@]2(CO)[C@H](O)[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C62H96O27/c1-12-25(3)51(78)88-48-49(89-52(79)26(4)13-2)62(24-64)28(20-57(48,5)6)27-14-15-33-59(9)18-17-34(58(7,8)32(59)16-19-60(33,10)61(27,11)46(74)47(62)75)83-56-45(87-54-40(72)38(70)37(69)31(21-63)82-54)42(41(73)43(85-56)50(76)77)84-55-44(36(68)30(66)23-81-55)86-53-39(71)35(67)29(65)22-80-53/h12-14,28-49,53-56,63-75H,15-24H2,1-11H3,(H,76,77)/b25-12+,26-13+/t28-,29+,30-,31+,32-,33+,34-,35-,36?,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47+,48-,49-,53-,54-,55-,56-,59-,60+,61-,62-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | PGWPRNGBVSFHFT-SZCKNJJOSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |