Showing NP-Card for incarvillateine (NP0145896)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2022-09-02 01:11:30 UTC | |||||||||||||||
Updated at | 2022-09-02 01:11:30 UTC | |||||||||||||||
NP-MRD ID | NP0145896 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | incarvillateine | |||||||||||||||
Description | incarvillateine is found in Incarvillea sinensis. | |||||||||||||||
Structure | MOL for NP0145896 (incarvillateine)Mrv1652309022203112D 52 58 0 0 1 0 999 V2000 -3.4210 -3.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4210 -3.0418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7065 -2.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7065 -1.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9921 -1.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9921 -0.5668 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5754 0.0165 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4004 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8129 -0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8129 0.7310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6379 0.7310 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1229 0.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9075 0.3185 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6219 -0.0940 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6219 -0.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3364 0.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3364 1.1435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0509 1.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6219 1.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9075 1.1435 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1229 1.3984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8679 2.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9921 0.5999 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9921 1.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7065 1.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7065 2.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9921 3.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9921 3.8999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2776 2.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5631 3.0749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1513 2.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2776 1.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.0165 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5837 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 0.7310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6378 0.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2776 -1.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2776 -2.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9921 -3.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9921 -3.8668 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 2 0 0 0 0 4 5 1 0 0 0 0 6 5 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 6 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 10 1 6 0 0 0 11 12 1 0 0 0 0 13 12 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 1 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 20 19 1 1 0 0 0 13 20 1 0 0 0 0 20 21 1 0 0 0 0 11 21 1 0 0 0 0 21 22 1 6 0 0 0 7 23 1 0 0 0 0 23 24 1 6 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 2 0 0 0 0 24 32 1 0 0 0 0 23 33 1 0 0 0 0 6 33 1 0 0 0 0 33 34 1 1 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 37 36 1 6 0 0 0 37 38 1 0 0 0 0 39 38 1 1 0 0 0 39 40 1 0 0 0 0 40 41 1 1 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 46 45 1 1 0 0 0 39 46 1 0 0 0 0 46 47 1 0 0 0 0 37 47 1 0 0 0 0 47 48 1 6 0 0 0 5 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 3 51 1 0 0 0 0 51 52 1 0 0 0 0 M END 3D MOL for NP0145896 (incarvillateine)RDKit 3D 110116 0 0 0 0 0 0 0 0999 V2000 0.8174 5.0633 5.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1866 4.1485 5.3483 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6410 3.1286 4.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1326 2.9165 3.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5783 1.8950 2.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0183 1.7087 1.0707 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0925 0.3477 0.4948 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3722 -0.3599 0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4799 -1.2530 1.5041 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4686 -0.1511 -0.2154 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6498 -0.9058 0.0098 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8361 -0.0326 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0326 -0.6803 -0.3406 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1993 -0.8506 0.5766 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2723 0.3339 1.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1734 -2.0939 1.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9892 -3.2715 0.5781 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0872 -3.5586 -0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7123 -3.1590 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5543 -1.9679 -0.9572 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0478 -1.7685 -1.1674 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7537 -1.0541 -2.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3956 0.8452 -0.7995 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4207 1.0979 -1.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4896 1.9495 -2.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2410 2.1668 -3.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9370 1.5125 -4.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7003 1.7307 -5.4477 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.6376 -4.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5884 -0.0112 -5.4936 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5121 -0.9216 -5.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1300 0.4378 -3.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7778 2.1616 -0.1155 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2307 2.2674 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7525 3.4388 -0.0297 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1316 1.2382 0.1279 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5258 1.4066 0.2290 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1239 0.6676 1.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4887 -0.7058 0.9510 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8821 -1.1368 1.2469 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9500 -0.1472 0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1195 -2.4964 0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6888 -2.6967 -0.6660 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8664 -3.8786 -0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1389 -1.5429 -1.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1435 -0.7955 -0.5169 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1417 0.6593 -0.9629 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2587 0.8981 -2.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5758 1.1049 2.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1062 1.3052 4.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6376 2.3212 5.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1687 2.5243 6.2876 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5771 5.6839 4.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9441 5.7307 5.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8007 4.6008 4.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6508 3.5490 2.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9918 2.2793 1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7052 -0.2988 0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4893 -1.5685 0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6139 0.9703 -0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0029 0.1210 1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3456 -0.0198 -1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1448 -0.8264 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9057 1.2684 1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7583 0.0901 2.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3484 0.4937 1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1993 -2.2017 1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 -2.0923 2.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9585 -3.2512 -1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2797 -4.6722 -0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0520 -3.1337 0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9306 -3.1937 0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5818 -4.0649 -0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9752 -2.1529 -1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5227 -2.7423 -1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7488 -0.5896 -2.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4975 -0.2554 -2.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8382 -1.8015 -3.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3290 0.2700 -1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7638 2.4825 -1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0642 2.8503 -3.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5109 1.2728 -6.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3190 -1.8400 -4.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4322 -0.4566 -5.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7574 -1.1770 -6.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6916 -0.2535 -3.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3325 3.0549 -0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8684 2.4471 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9708 1.2362 1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3449 0.6405 2.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8071 -1.4350 1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9421 -1.2639 2.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6161 0.8752 0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5075 -0.4881 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7526 -0.0935 1.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6399 -3.2486 1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2139 -2.6957 0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5200 -4.7704 -0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4016 -3.8760 -1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0688 -3.9252 -0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5865 -1.9518 -2.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9080 -0.8727 -1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1093 -1.1722 -0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1569 1.0129 -1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5709 0.0190 -2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8326 0.9618 -3.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6199 1.7920 -2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9836 0.2871 2.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8746 0.6518 4.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8094 3.2702 6.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 49 2 0 49 50 1 0 50 51 2 0 51 52 1 0 5 6 1 0 6 7 1 0 7 23 1 0 23 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 46 1 0 46 45 1 0 45 43 1 0 43 44 1 0 43 42 1 0 42 40 1 0 40 41 1 0 46 47 1 0 47 48 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 1 0 30 31 1 0 29 32 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 20 1 0 20 19 1 0 19 17 1 0 17 18 1 0 17 16 1 0 16 14 1 0 14 15 1 0 20 21 1 0 21 22 1 0 51 3 1 0 33 6 1 0 47 37 1 0 32 24 1 0 21 11 1 0 40 39 1 0 14 13 1 0 1 53 1 0 1 54 1 0 1 55 1 0 4 56 1 0 49108 1 0 50109 1 0 52110 1 0 6 57 1 1 7 58 1 1 23 79 1 6 33 87 1 6 37 88 1 1 38 89 1 0 38 90 1 0 39 91 1 1 46103 1 1 45101 1 0 45102 1 0 44 98 1 0 44 99 1 0 44100 1 0 42 96 1 0 42 97 1 0 40 92 1 1 41 93 1 0 41 94 1 0 41 95 1 0 47104 1 6 48105 1 0 48106 1 0 48107 1 0 25 80 1 0 26 81 1 0 28 82 1 0 31 83 1 0 31 84 1 0 31 85 1 0 32 86 1 0 11 59 1 1 12 60 1 0 12 61 1 0 13 62 1 6 20 74 1 6 19 72 1 0 19 73 1 0 18 69 1 0 18 70 1 0 18 71 1 0 16 67 1 0 16 68 1 0 14 63 1 6 15 64 1 0 15 65 1 0 15 66 1 0 21 75 1 6 22 76 1 0 22 77 1 0 22 78 1 0 M END 3D SDF for NP0145896 (incarvillateine)Mrv1652309022203112D 52 58 0 0 1 0 999 V2000 -3.4210 -3.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4210 -3.0418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7065 -2.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7065 -1.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9921 -1.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9921 -0.5668 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5754 0.0165 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4004 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8129 -0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8129 0.7310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6379 0.7310 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1229 0.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9075 0.3185 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6219 -0.0940 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6219 -0.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3364 0.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3364 1.1435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0509 1.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6219 1.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9075 1.1435 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1229 1.3984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8679 2.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9921 0.5999 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9921 1.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7065 1.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7065 2.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9921 3.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9921 3.8999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2776 2.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5631 3.0749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1513 2.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2776 1.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.0165 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5837 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 0.7310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6378 0.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2776 -1.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2776 -2.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9921 -3.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9921 -3.8668 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 2 0 0 0 0 4 5 1 0 0 0 0 6 5 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 6 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 10 1 6 0 0 0 11 12 1 0 0 0 0 13 12 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 1 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 20 19 1 1 0 0 0 13 20 1 0 0 0 0 20 21 1 0 0 0 0 11 21 1 0 0 0 0 21 22 1 6 0 0 0 7 23 1 0 0 0 0 23 24 1 6 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 2 0 0 0 0 24 32 1 0 0 0 0 23 33 1 0 0 0 0 6 33 1 0 0 0 0 33 34 1 1 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 37 36 1 6 0 0 0 37 38 1 0 0 0 0 39 38 1 1 0 0 0 39 40 1 0 0 0 0 40 41 1 1 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 46 45 1 1 0 0 0 39 46 1 0 0 0 0 46 47 1 0 0 0 0 37 47 1 0 0 0 0 47 48 1 6 0 0 0 5 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 3 51 1 0 0 0 0 51 52 1 0 0 0 0 M END > <DATABASE_ID> NP0145896 > <DATABASE_NAME> NP-MRD > <SMILES> COC1=CC(=CC=C1O)[C@H]1[C@@H]([C@@H]([C@H]1C(=O)O[C@@H]1C[C@@H]2[C@@H](CN(C)C[C@@H]2C)[C@@H]1C)C1=CC=C(O)C(OC)=C1)C(=O)O[C@@H]1C[C@@H]2[C@@H](CN(C)C[C@@H]2C)[C@@H]1C > <INCHI_IDENTIFIER> InChI=1S/C42H58N2O8/c1-21-17-43(5)19-29-23(3)33(15-27(21)29)51-41(47)39-37(25-9-11-31(45)35(13-25)49-7)40(38(39)26-10-12-32(46)36(14-26)50-8)42(48)52-34-16-28-22(2)18-44(6)20-30(28)24(34)4/h9-14,21-24,27-30,33-34,37-40,45-46H,15-20H2,1-8H3/t21-,22-,23-,24-,27-,28-,29-,30-,33+,34+,37-,38-,39-,40-/m0/s1 > <INCHI_KEY> VQKTZIKAARDZIA-FYBVMHBNSA-N > <FORMULA> C42H58N2O8 > <MOLECULAR_WEIGHT> 718.932 > <EXACT_MASS> 718.419316836 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 110 > <JCHEM_AVERAGE_POLARIZABILITY> 80.36529761620605 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 1,3-bis[(4R,4aS,6R,7S,7aR)-2,4,7-trimethyl-octahydro-1H-cyclopenta[c]pyridin-6-yl] (1R,2R,3S,4S)-2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate > <ALOGPS_LOGP> 5.11 > <JCHEM_LOGP> 4.360578752724076 > <ALOGPS_LOGS> -4.79 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 2 > <JCHEM_PKA> 9.770789353675811 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.344794199971815 > <JCHEM_PKA_STRONGEST_BASIC> 10.548993451745622 > <JCHEM_POLAR_SURFACE_AREA> 118.00000000000001 > <JCHEM_REFRACTIVITY> 199.19840000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.16e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> 1,3-bis[(4R,4aS,6R,7S,7aR)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl] (1R,2R,3S,4S)-2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0145896 (incarvillateine)HEADER PROTEIN 02-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 02-SEP-22 0 HETATM 1 C UNK 0 -6.386 -7.218 0.000 0.00 0.00 C+0 HETATM 2 O UNK 0 -6.386 -5.678 0.000 0.00 0.00 O+0 HETATM 3 C UNK 0 -5.052 -4.908 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.052 -3.368 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.719 -2.598 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.719 -1.058 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.807 0.031 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.347 0.031 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 -7.117 -1.303 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 -7.117 1.365 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 -8.657 1.365 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -9.563 0.119 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -11.027 0.595 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -12.361 -0.175 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -12.361 -1.715 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -13.695 0.595 0.000 0.00 0.00 C+0 HETATM 17 N UNK 0 -13.695 2.135 0.000 0.00 0.00 N+0 HETATM 18 C UNK 0 -15.028 2.905 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -12.361 2.905 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -11.027 2.135 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -9.563 2.610 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -9.087 4.075 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.719 1.120 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.719 2.660 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.052 3.430 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -5.052 4.970 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.719 5.740 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 -3.719 7.280 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 -2.385 4.970 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 -1.051 5.740 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 0.283 4.970 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.385 3.430 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.630 0.031 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.090 0.031 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 -0.320 1.365 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 -0.320 -1.303 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 1.220 -1.303 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 2.126 -0.057 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 3.590 -0.533 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 4.924 0.237 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 4.924 1.777 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 6.258 -0.533 0.000 0.00 0.00 C+0 HETATM 43 N UNK 0 6.258 -2.073 0.000 0.00 0.00 N+0 HETATM 44 C UNK 0 7.591 -2.843 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 4.924 -2.843 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 3.590 -2.073 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 2.126 -2.549 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 1.650 -4.013 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -2.385 -3.368 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -2.385 -4.908 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -3.719 -5.678 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 -3.719 -7.218 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 51 CONECT 4 3 5 CONECT 5 4 6 49 CONECT 6 5 7 33 CONECT 7 6 8 23 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 CONECT 11 10 12 21 CONECT 12 11 13 CONECT 13 12 14 20 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 CONECT 20 19 13 21 CONECT 21 20 11 22 CONECT 22 21 CONECT 23 7 24 33 CONECT 24 23 25 32 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 32 CONECT 30 29 31 CONECT 31 30 CONECT 32 29 24 CONECT 33 23 6 34 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 CONECT 37 36 38 47 CONECT 38 37 39 CONECT 39 38 40 46 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 CONECT 46 45 39 47 CONECT 47 46 37 48 CONECT 48 47 CONECT 49 5 50 CONECT 50 49 51 CONECT 51 50 3 52 CONECT 52 51 MASTER 0 0 0 0 0 0 0 0 52 0 116 0 END SMILES for NP0145896 (incarvillateine)COC1=CC(=CC=C1O)[C@H]1[C@@H]([C@@H]([C@H]1C(=O)O[C@@H]1C[C@@H]2[C@@H](CN(C)C[C@@H]2C)[C@@H]1C)C1=CC=C(O)C(OC)=C1)C(=O)O[C@@H]1C[C@@H]2[C@@H](CN(C)C[C@@H]2C)[C@@H]1C INCHI for NP0145896 (incarvillateine)InChI=1S/C42H58N2O8/c1-21-17-43(5)19-29-23(3)33(15-27(21)29)51-41(47)39-37(25-9-11-31(45)35(13-25)49-7)40(38(39)26-10-12-32(46)36(14-26)50-8)42(48)52-34-16-28-22(2)18-44(6)20-30(28)24(34)4/h9-14,21-24,27-30,33-34,37-40,45-46H,15-20H2,1-8H3/t21-,22-,23-,24-,27-,28-,29-,30-,33+,34+,37-,38-,39-,40-/m0/s1 3D Structure for NP0145896 (incarvillateine) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C42H58N2O8 | |||||||||||||||
Average Mass | 718.9320 Da | |||||||||||||||
Monoisotopic Mass | 718.41932 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | COC1=CC(=CC=C1O)[C@H]1[C@@H]([C@@H]([C@H]1C(=O)O[C@@H]1C[C@@H]2[C@@H](CN(C)C[C@@H]2C)[C@@H]1C)C1=CC=C(O)C(OC)=C1)C(=O)O[C@@H]1C[C@@H]2[C@@H](CN(C)C[C@@H]2C)[C@@H]1C | |||||||||||||||
InChI Identifier | InChI=1S/C42H58N2O8/c1-21-17-43(5)19-29-23(3)33(15-27(21)29)51-41(47)39-37(25-9-11-31(45)35(13-25)49-7)40(38(39)26-10-12-32(46)36(14-26)50-8)42(48)52-34-16-28-22(2)18-44(6)20-30(28)24(34)4/h9-14,21-24,27-30,33-34,37-40,45-46H,15-20H2,1-8H3/t21-,22-,23-,24-,27-,28-,29-,30-,33+,34+,37-,38-,39-,40-/m0/s1 | |||||||||||||||
InChI Key | VQKTZIKAARDZIA-FYBVMHBNSA-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 |
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