Showing NP-Card for (+)-(3S,4R,7S,8S,13R,14S,17R,18R,19R,21S)-25-norfern-5(10),9(11)-diene-3,+ (NP0036791)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 19:52:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:08:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0036791 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (+)-(3S,4R,7S,8S,13R,14S,17R,18R,19R,21S)-25-norfern-5(10),9(11)-diene-3,+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | CHEMBL2063152 belongs to the class of organic compounds known as 1-hydroxysteroids. These are steroids carrying a hydroxyl group at the 1-position of the steroid backbone. (+)-(3S,4R,7S,8S,13R,14S,17R,18R,19R,21S)-25-norfern-5(10),9(11)-diene-3,+ is found in Bambusa emeiensis and Sinocalamus aff inis. It was first documented in 2012 (Xiong, L., et al.). Based on a literature review very few articles have been published on CHEMBL2063152. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0036791 ((+)-(3S,4R,7S,8S,13R,14S,17R,18R,19R,21S)-25-norfern-5(10),9(11)-diene-3,+)Mrv1652306202121523D 80 84 0 0 0 0 999 V2000 -6.1282 3.5560 0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6449 3.3376 0.6224 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8276 4.4188 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1961 1.8992 0.2512 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0692 0.8104 0.9452 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1862 -0.4389 1.1066 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8400 -1.5745 0.5534 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9257 -0.0946 0.3128 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7215 1.4351 0.5414 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2628 1.9143 1.9477 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0664 1.4241 3.0071 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6738 1.9072 -0.4869 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3744 1.0667 -0.4657 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5803 -0.4692 -0.6723 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0526 -0.6458 -2.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7517 -1.3228 -0.4750 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4755 -2.8483 -0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7810 -3.3081 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0003 -2.4603 0.0210 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6566 -0.9959 0.3904 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0927 -1.0350 1.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6307 -3.7674 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8780 -3.3048 -0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1288 -1.8340 -1.1195 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8796 -1.0333 -1.4898 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2489 0.3461 -1.4988 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1285 -4.2232 -0.9572 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3583 -3.5703 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4581 -4.5360 -2.4500 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0182 -3.4207 -3.1385 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8506 -5.5776 -0.2312 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8364 -5.4369 1.1943 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5345 -6.1945 -0.6741 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3605 -5.2544 -0.4191 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4358 4.5803 0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3188 3.3854 -0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7762 2.8874 0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5416 3.4875 1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2662 5.4101 0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7858 4.2413 -1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8069 4.4687 0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3654 1.7900 -0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9662 0.6034 0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4077 1.1446 1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9887 -0.6539 2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6597 -1.7015 1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2583 -0.2112 -0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2890 3.0075 2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2283 1.6501 2.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6965 1.7814 3.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3954 2.9509 -0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1005 1.8855 -1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1718 1.2509 0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2535 1.4774 -1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0993 -1.6935 -2.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0360 -0.2132 -2.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3643 -0.1450 -2.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1566 -1.0494 0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0075 -4.3695 -0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5636 -2.9257 0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6465 -2.5087 -0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4723 -1.9181 2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8909 -1.0787 2.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4536 -0.1839 2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5891 -1.3990 -0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8547 -1.6832 -1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5655 -1.3031 -2.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9390 0.4540 -2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2010 -4.2709 -0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1393 -3.2672 0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7063 -2.6774 -0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1897 -5.3495 -2.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5619 -4.8433 -2.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1925 -3.7083 -4.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6592 -6.2859 -0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2604 -4.6817 1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3547 -7.1309 -0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5737 -6.4549 -1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5519 -5.5807 -1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0180 -5.4096 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 12 9 1 0 0 0 0 8 9 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 16 1 0 0 0 0 17 16 1 0 0 0 0 27 23 1 0 0 0 0 9 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 22 34 1 0 0 0 0 31 32 1 0 0 0 0 22 23 2 0 0 0 0 27 28 1 1 0 0 0 25 26 1 0 0 0 0 17 18 2 0 0 0 0 16 58 1 1 0 0 0 16 14 1 0 0 0 0 20 21 1 1 0 0 0 20 19 1 0 0 0 0 9 10 1 1 0 0 0 19 18 1 0 0 0 0 4 2 1 0 0 0 0 20 14 1 0 0 0 0 6 7 1 0 0 0 0 33 31 1 0 0 0 0 8 47 1 6 0 0 0 33 34 1 0 0 0 0 14 15 1 6 0 0 0 31 27 1 0 0 0 0 27 29 1 0 0 0 0 22 17 1 0 0 0 0 10 11 1 0 0 0 0 20 8 1 0 0 0 0 2 1 1 0 0 0 0 14 13 1 0 0 0 0 2 3 1 0 0 0 0 13 12 1 0 0 0 0 29 30 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 31 75 1 1 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 67 1 6 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 18 59 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 4 42 1 6 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 45 1 1 0 0 0 32 76 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 26 68 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 2 38 1 1 0 0 0 7 46 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 11 50 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 30 74 1 0 0 0 0 M END 3D MOL for NP0036791 ((+)-(3S,4R,7S,8S,13R,14S,17R,18R,19R,21S)-25-norfern-5(10),9(11)-diene-3,+)RDKit 3D 80 84 0 0 0 0 0 0 0 0999 V2000 -6.1282 3.5560 0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6449 3.3376 0.6224 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8276 4.4188 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1961 1.8992 0.2512 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0692 0.8104 0.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1862 -0.4389 1.1066 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8400 -1.5745 0.5534 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9257 -0.0946 0.3128 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7215 1.4351 0.5414 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2628 1.9143 1.9477 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0664 1.4241 3.0071 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6738 1.9072 -0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3744 1.0667 -0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5803 -0.4692 -0.6723 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0526 -0.6458 -2.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7517 -1.3228 -0.4750 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4755 -2.8483 -0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7810 -3.3081 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0003 -2.4603 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6566 -0.9959 0.3904 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0927 -1.0350 1.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6307 -3.7674 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8780 -3.3048 -0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1288 -1.8340 -1.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8796 -1.0333 -1.4898 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2489 0.3461 -1.4988 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1285 -4.2232 -0.9572 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3583 -3.5703 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4581 -4.5360 -2.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0182 -3.4207 -3.1385 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8506 -5.5776 -0.2312 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8364 -5.4369 1.1943 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5345 -6.1945 -0.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3605 -5.2544 -0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4358 4.5803 0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3188 3.3854 -0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7762 2.8874 0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5416 3.4875 1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2662 5.4101 0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7858 4.2413 -1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8069 4.4687 0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3654 1.7900 -0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9662 0.6034 0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4077 1.1446 1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9887 -0.6539 2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6597 -1.7015 1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2583 -0.2112 -0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2890 3.0075 2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2283 1.6501 2.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6965 1.7814 3.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3954 2.9509 -0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1005 1.8855 -1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1718 1.2509 0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2535 1.4774 -1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0993 -1.6935 -2.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0360 -0.2132 -2.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3643 -0.1450 -2.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1566 -1.0494 0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0075 -4.3695 -0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5636 -2.9257 0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6465 -2.5087 -0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4723 -1.9181 2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8909 -1.0787 2.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4536 -0.1839 2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5891 -1.3990 -0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8547 -1.6832 -1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5655 -1.3031 -2.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9390 0.4540 -2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2010 -4.2709 -0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1393 -3.2672 0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7063 -2.6774 -0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1897 -5.3495 -2.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5619 -4.8433 -2.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1925 -3.7083 -4.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6592 -6.2859 -0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2604 -4.6817 1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3547 -7.1309 -0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5737 -6.4549 -1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5519 -5.5807 -1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0180 -5.4096 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 12 9 1 0 8 9 1 0 23 24 1 0 24 25 1 0 25 16 1 0 17 16 1 0 27 23 1 0 9 4 1 0 4 5 1 0 5 6 1 0 6 8 1 0 22 34 1 0 31 32 1 0 22 23 2 0 27 28 1 1 25 26 1 0 17 18 2 0 16 58 1 1 16 14 1 0 20 21 1 1 20 19 1 0 9 10 1 1 19 18 1 0 4 2 1 0 20 14 1 0 6 7 1 0 33 31 1 0 8 47 1 6 33 34 1 0 14 15 1 6 31 27 1 0 27 29 1 0 22 17 1 0 10 11 1 0 20 8 1 0 2 1 1 0 14 13 1 0 2 3 1 0 13 12 1 0 29 30 1 0 33 77 1 0 33 78 1 0 31 75 1 1 34 79 1 0 34 80 1 0 24 65 1 0 24 66 1 0 25 67 1 6 19 60 1 0 19 61 1 0 18 59 1 0 13 53 1 0 13 54 1 0 12 51 1 0 12 52 1 0 4 42 1 6 5 43 1 0 5 44 1 0 6 45 1 1 32 76 1 0 28 69 1 0 28 70 1 0 28 71 1 0 26 68 1 0 21 62 1 0 21 63 1 0 21 64 1 0 10 48 1 0 10 49 1 0 2 38 1 1 7 46 1 0 15 55 1 0 15 56 1 0 15 57 1 0 29 72 1 0 29 73 1 0 11 50 1 0 1 35 1 0 1 36 1 0 1 37 1 0 3 39 1 0 3 40 1 0 3 41 1 0 30 74 1 0 M END 3D SDF for NP0036791 ((+)-(3S,4R,7S,8S,13R,14S,17R,18R,19R,21S)-25-norfern-5(10),9(11)-diene-3,+)Mrv1652306202121523D 80 84 0 0 0 0 999 V2000 -6.1282 3.5560 0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6449 3.3376 0.6224 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8276 4.4188 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1961 1.8992 0.2512 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0692 0.8104 0.9452 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1862 -0.4389 1.1066 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8400 -1.5745 0.5534 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9257 -0.0946 0.3128 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7215 1.4351 0.5414 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2628 1.9143 1.9477 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0664 1.4241 3.0071 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6738 1.9072 -0.4869 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3744 1.0667 -0.4657 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5803 -0.4692 -0.6723 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0526 -0.6458 -2.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7517 -1.3228 -0.4750 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4755 -2.8483 -0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7810 -3.3081 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0003 -2.4603 0.0210 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6566 -0.9959 0.3904 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0927 -1.0350 1.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6307 -3.7674 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8780 -3.3048 -0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1288 -1.8340 -1.1195 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8796 -1.0333 -1.4898 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2489 0.3461 -1.4988 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1285 -4.2232 -0.9572 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3583 -3.5703 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4581 -4.5360 -2.4500 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0182 -3.4207 -3.1385 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8506 -5.5776 -0.2312 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8364 -5.4369 1.1943 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5345 -6.1945 -0.6741 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3605 -5.2544 -0.4191 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4358 4.5803 0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3188 3.3854 -0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7762 2.8874 0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5416 3.4875 1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2662 5.4101 0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7858 4.2413 -1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8069 4.4687 0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3654 1.7900 -0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9662 0.6034 0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4077 1.1446 1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9887 -0.6539 2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6597 -1.7015 1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2583 -0.2112 -0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2890 3.0075 2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2283 1.6501 2.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6965 1.7814 3.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3954 2.9509 -0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1005 1.8855 -1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1718 1.2509 0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2535 1.4774 -1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0993 -1.6935 -2.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0360 -0.2132 -2.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3643 -0.1450 -2.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1566 -1.0494 0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0075 -4.3695 -0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5636 -2.9257 0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6465 -2.5087 -0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4723 -1.9181 2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8909 -1.0787 2.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4536 -0.1839 2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5891 -1.3990 -0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8547 -1.6832 -1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5655 -1.3031 -2.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9390 0.4540 -2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2010 -4.2709 -0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1393 -3.2672 0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7063 -2.6774 -0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1897 -5.3495 -2.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5619 -4.8433 -2.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1925 -3.7083 -4.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6592 -6.2859 -0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2604 -4.6817 1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3547 -7.1309 -0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5737 -6.4549 -1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5519 -5.5807 -1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0180 -5.4096 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 12 9 1 0 0 0 0 8 9 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 16 1 0 0 0 0 17 16 1 0 0 0 0 27 23 1 0 0 0 0 9 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 22 34 1 0 0 0 0 31 32 1 0 0 0 0 22 23 2 0 0 0 0 27 28 1 1 0 0 0 25 26 1 0 0 0 0 17 18 2 0 0 0 0 16 58 1 1 0 0 0 16 14 1 0 0 0 0 20 21 1 1 0 0 0 20 19 1 0 0 0 0 9 10 1 1 0 0 0 19 18 1 0 0 0 0 4 2 1 0 0 0 0 20 14 1 0 0 0 0 6 7 1 0 0 0 0 33 31 1 0 0 0 0 8 47 1 6 0 0 0 33 34 1 0 0 0 0 14 15 1 6 0 0 0 31 27 1 0 0 0 0 27 29 1 0 0 0 0 22 17 1 0 0 0 0 10 11 1 0 0 0 0 20 8 1 0 0 0 0 2 1 1 0 0 0 0 14 13 1 0 0 0 0 2 3 1 0 0 0 0 13 12 1 0 0 0 0 29 30 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 31 75 1 1 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 67 1 6 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 18 59 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 4 42 1 6 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 45 1 1 0 0 0 32 76 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 26 68 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 2 38 1 1 0 0 0 7 46 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 11 50 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 30 74 1 0 0 0 0 M END > <DATABASE_ID> NP0036791 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@@]12C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]4([H])C(=C([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]1([H])[C@]([H])(O[H])C([H])([H])[C@@]2([H])C([H])(C([H])([H])[H])C([H])([H])[H])C1=C(C([H])([H])[C@]4([H])O[H])[C@](C([H])([H])[H])(C([H])([H])O[H])[C@@]([H])(O[H])C([H])([H])C1([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C29H46O5/c1-16(2)19-12-22(33)25-28(5)9-8-18-17-6-7-23(34)26(3,14-30)20(17)13-21(32)24(18)27(28,4)10-11-29(19,25)15-31/h8,16,19,21-25,30-34H,6-7,9-15H2,1-5H3/t19-,21-,22+,23-,24-,25+,26-,27-,28+,29+/m0/s1 > <INCHI_KEY> NOVAZXBJXPYDOZ-LXMMOFSFSA-N > <FORMULA> C29H46O5 > <MOLECULAR_WEIGHT> 474.682 > <EXACT_MASS> 474.334524581 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 80 > <JCHEM_AVERAGE_POLARIZABILITY> 55.53990807594099 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,2S,5R,6S,8R,9R,10R,17S,18R,21S)-5,18-bis(hydroxymethyl)-2,10,18-trimethyl-6-(propan-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosa-12,14(19)-diene-8,17,21-triol > <ALOGPS_LOGP> 2.55 > <JCHEM_LOGP> 1.4617564773333336 > <ALOGPS_LOGS> -4.23 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.722710398810651 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.23579331438172 > <JCHEM_PKA_STRONGEST_BASIC> -0.5341361710485878 > <JCHEM_POLAR_SURFACE_AREA> 101.15 > <JCHEM_REFRACTIVITY> 134.8235 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.83e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2S,5R,6S,8R,9R,10R,17S,18R,21S)-5,18-bis(hydroxymethyl)-6-isopropyl-2,10,18-trimethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosa-12,14(19)-diene-8,17,21-triol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0036791 ((+)-(3S,4R,7S,8S,13R,14S,17R,18R,19R,21S)-25-norfern-5(10),9(11)-diene-3,+)RDKit 3D 80 84 0 0 0 0 0 0 0 0999 V2000 -6.1282 3.5560 0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6449 3.3376 0.6224 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8276 4.4188 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1961 1.8992 0.2512 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0692 0.8104 0.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1862 -0.4389 1.1066 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8400 -1.5745 0.5534 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9257 -0.0946 0.3128 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7215 1.4351 0.5414 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2628 1.9143 1.9477 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0664 1.4241 3.0071 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6738 1.9072 -0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3744 1.0667 -0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5803 -0.4692 -0.6723 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0526 -0.6458 -2.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7517 -1.3228 -0.4750 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4755 -2.8483 -0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7810 -3.3081 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0003 -2.4603 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6566 -0.9959 0.3904 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0927 -1.0350 1.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6307 -3.7674 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8780 -3.3048 -0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1288 -1.8340 -1.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8796 -1.0333 -1.4898 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2489 0.3461 -1.4988 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1285 -4.2232 -0.9572 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3583 -3.5703 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4581 -4.5360 -2.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0182 -3.4207 -3.1385 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8506 -5.5776 -0.2312 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8364 -5.4369 1.1943 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5345 -6.1945 -0.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3605 -5.2544 -0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4358 4.5803 0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3188 3.3854 -0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7762 2.8874 0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5416 3.4875 1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2662 5.4101 0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7858 4.2413 -1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8069 4.4687 0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3654 1.7900 -0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9662 0.6034 0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4077 1.1446 1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9887 -0.6539 2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6597 -1.7015 1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2583 -0.2112 -0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2890 3.0075 2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2283 1.6501 2.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6965 1.7814 3.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3954 2.9509 -0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1005 1.8855 -1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1718 1.2509 0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2535 1.4774 -1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0993 -1.6935 -2.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0360 -0.2132 -2.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3643 -0.1450 -2.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1566 -1.0494 0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0075 -4.3695 -0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5636 -2.9257 0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6465 -2.5087 -0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4723 -1.9181 2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8909 -1.0787 2.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4536 -0.1839 2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5891 -1.3990 -0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8547 -1.6832 -1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5655 -1.3031 -2.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9390 0.4540 -2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2010 -4.2709 -0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1393 -3.2672 0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7063 -2.6774 -0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1897 -5.3495 -2.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5619 -4.8433 -2.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1925 -3.7083 -4.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6592 -6.2859 -0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2604 -4.6817 1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3547 -7.1309 -0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5737 -6.4549 -1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5519 -5.5807 -1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0180 -5.4096 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 12 9 1 0 8 9 1 0 23 24 1 0 24 25 1 0 25 16 1 0 17 16 1 0 27 23 1 0 9 4 1 0 4 5 1 0 5 6 1 0 6 8 1 0 22 34 1 0 31 32 1 0 22 23 2 0 27 28 1 1 25 26 1 0 17 18 2 0 16 58 1 1 16 14 1 0 20 21 1 1 20 19 1 0 9 10 1 1 19 18 1 0 4 2 1 0 20 14 1 0 6 7 1 0 33 31 1 0 8 47 1 6 33 34 1 0 14 15 1 6 31 27 1 0 27 29 1 0 22 17 1 0 10 11 1 0 20 8 1 0 2 1 1 0 14 13 1 0 2 3 1 0 13 12 1 0 29 30 1 0 33 77 1 0 33 78 1 0 31 75 1 1 34 79 1 0 34 80 1 0 24 65 1 0 24 66 1 0 25 67 1 6 19 60 1 0 19 61 1 0 18 59 1 0 13 53 1 0 13 54 1 0 12 51 1 0 12 52 1 0 4 42 1 6 5 43 1 0 5 44 1 0 6 45 1 1 32 76 1 0 28 69 1 0 28 70 1 0 28 71 1 0 26 68 1 0 21 62 1 0 21 63 1 0 21 64 1 0 10 48 1 0 10 49 1 0 2 38 1 1 7 46 1 0 15 55 1 0 15 56 1 0 15 57 1 0 29 72 1 0 29 73 1 0 11 50 1 0 1 35 1 0 1 36 1 0 1 37 1 0 3 39 1 0 3 40 1 0 3 41 1 0 30 74 1 0 M END PDB for NP0036791 ((+)-(3S,4R,7S,8S,13R,14S,17R,18R,19R,21S)-25-norfern-5(10),9(11)-diene-3,+)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -6.128 3.556 0.282 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.645 3.338 0.622 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.828 4.419 -0.089 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.196 1.899 0.251 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.069 0.810 0.945 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.186 -0.439 1.107 0.00 0.00 C+0 HETATM 7 O UNK 0 -4.840 -1.575 0.553 0.00 0.00 O+0 HETATM 8 C UNK 0 -2.926 -0.095 0.313 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.721 1.435 0.541 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.263 1.914 1.948 0.00 0.00 C+0 HETATM 11 O UNK 0 -3.066 1.424 3.007 0.00 0.00 O+0 HETATM 12 C UNK 0 -1.674 1.907 -0.487 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.374 1.067 -0.466 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.580 -0.469 -0.672 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.053 -0.646 -2.155 0.00 0.00 C+0 HETATM 16 C UNK 0 0.752 -1.323 -0.475 0.00 0.00 C+0 HETATM 17 C UNK 0 0.476 -2.848 -0.444 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.781 -3.308 -0.243 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.000 -2.460 0.021 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.657 -0.996 0.390 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.093 -1.035 1.843 0.00 0.00 C+0 HETATM 22 C UNK 0 1.631 -3.767 -0.613 0.00 0.00 C+0 HETATM 23 C UNK 0 2.878 -3.305 -0.881 0.00 0.00 C+0 HETATM 24 C UNK 0 3.129 -1.834 -1.119 0.00 0.00 C+0 HETATM 25 C UNK 0 1.880 -1.033 -1.490 0.00 0.00 C+0 HETATM 26 O UNK 0 2.249 0.346 -1.499 0.00 0.00 O+0 HETATM 27 C UNK 0 4.128 -4.223 -0.957 0.00 0.00 C+0 HETATM 28 C UNK 0 5.358 -3.570 -0.279 0.00 0.00 C+0 HETATM 29 C UNK 0 4.458 -4.536 -2.450 0.00 0.00 C+0 HETATM 30 O UNK 0 5.018 -3.421 -3.139 0.00 0.00 O+0 HETATM 31 C UNK 0 3.851 -5.578 -0.231 0.00 0.00 C+0 HETATM 32 O UNK 0 3.836 -5.437 1.194 0.00 0.00 O+0 HETATM 33 C UNK 0 2.535 -6.194 -0.674 0.00 0.00 C+0 HETATM 34 C UNK 0 1.361 -5.254 -0.419 0.00 0.00 C+0 HETATM 35 H UNK 0 -6.436 4.580 0.520 0.00 0.00 H+0 HETATM 36 H UNK 0 -6.319 3.385 -0.783 0.00 0.00 H+0 HETATM 37 H UNK 0 -6.776 2.887 0.856 0.00 0.00 H+0 HETATM 38 H UNK 0 -4.542 3.487 1.704 0.00 0.00 H+0 HETATM 39 H UNK 0 -4.266 5.410 0.071 0.00 0.00 H+0 HETATM 40 H UNK 0 -3.786 4.241 -1.169 0.00 0.00 H+0 HETATM 41 H UNK 0 -2.807 4.469 0.295 0.00 0.00 H+0 HETATM 42 H UNK 0 -4.365 1.790 -0.832 0.00 0.00 H+0 HETATM 43 H UNK 0 -5.966 0.603 0.350 0.00 0.00 H+0 HETATM 44 H UNK 0 -5.408 1.145 1.933 0.00 0.00 H+0 HETATM 45 H UNK 0 -3.989 -0.654 2.159 0.00 0.00 H+0 HETATM 46 H UNK 0 -5.660 -1.702 1.062 0.00 0.00 H+0 HETATM 47 H UNK 0 -3.258 -0.211 -0.730 0.00 0.00 H+0 HETATM 48 H UNK 0 -2.289 3.007 2.001 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.228 1.650 2.162 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.696 1.781 3.833 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.395 2.951 -0.309 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.100 1.886 -1.497 0.00 0.00 H+0 HETATM 53 H UNK 0 0.172 1.251 0.465 0.00 0.00 H+0 HETATM 54 H UNK 0 0.254 1.477 -1.263 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.099 -1.694 -2.466 0.00 0.00 H+0 HETATM 56 H UNK 0 -2.036 -0.213 -2.350 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.364 -0.145 -2.846 0.00 0.00 H+0 HETATM 58 H UNK 0 1.157 -1.049 0.510 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.008 -4.370 -0.234 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.564 -2.926 0.840 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.647 -2.509 -0.864 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.472 -1.918 2.031 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.891 -1.079 2.588 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.454 -0.184 2.074 0.00 0.00 H+0 HETATM 65 H UNK 0 3.589 -1.399 -0.222 0.00 0.00 H+0 HETATM 66 H UNK 0 3.855 -1.683 -1.924 0.00 0.00 H+0 HETATM 67 H UNK 0 1.565 -1.303 -2.505 0.00 0.00 H+0 HETATM 68 H UNK 0 2.939 0.454 -2.176 0.00 0.00 H+0 HETATM 69 H UNK 0 6.201 -4.271 -0.249 0.00 0.00 H+0 HETATM 70 H UNK 0 5.139 -3.267 0.751 0.00 0.00 H+0 HETATM 71 H UNK 0 5.706 -2.677 -0.809 0.00 0.00 H+0 HETATM 72 H UNK 0 5.190 -5.349 -2.514 0.00 0.00 H+0 HETATM 73 H UNK 0 3.562 -4.843 -3.000 0.00 0.00 H+0 HETATM 74 H UNK 0 5.192 -3.708 -4.051 0.00 0.00 H+0 HETATM 75 H UNK 0 4.659 -6.286 -0.449 0.00 0.00 H+0 HETATM 76 H UNK 0 3.260 -4.682 1.412 0.00 0.00 H+0 HETATM 77 H UNK 0 2.355 -7.131 -0.131 0.00 0.00 H+0 HETATM 78 H UNK 0 2.574 -6.455 -1.738 0.00 0.00 H+0 HETATM 79 H UNK 0 0.552 -5.581 -1.085 0.00 0.00 H+0 HETATM 80 H UNK 0 1.018 -5.410 0.613 0.00 0.00 H+0 CONECT 1 2 35 36 37 CONECT 2 4 1 3 38 CONECT 3 2 39 40 41 CONECT 4 9 5 2 42 CONECT 5 4 6 43 44 CONECT 6 5 8 7 45 CONECT 7 6 46 CONECT 8 9 6 47 20 CONECT 9 12 8 4 10 CONECT 10 9 11 48 49 CONECT 11 10 50 CONECT 12 9 13 51 52 CONECT 13 14 12 53 54 CONECT 14 16 20 15 13 CONECT 15 14 55 56 57 CONECT 16 25 17 58 14 CONECT 17 16 18 22 CONECT 18 17 19 59 CONECT 19 20 18 60 61 CONECT 20 21 19 14 8 CONECT 21 20 62 63 64 CONECT 22 34 23 17 CONECT 23 24 27 22 CONECT 24 23 25 65 66 CONECT 25 24 16 26 67 CONECT 26 25 68 CONECT 27 23 28 31 29 CONECT 28 27 69 70 71 CONECT 29 27 30 72 73 CONECT 30 29 74 CONECT 31 32 33 27 75 CONECT 32 31 76 CONECT 33 31 34 77 78 CONECT 34 22 33 79 80 CONECT 35 1 CONECT 36 1 CONECT 37 1 CONECT 38 2 CONECT 39 3 CONECT 40 3 CONECT 41 3 CONECT 42 4 CONECT 43 5 CONECT 44 5 CONECT 45 6 CONECT 46 7 CONECT 47 8 CONECT 48 10 CONECT 49 10 CONECT 50 11 CONECT 51 12 CONECT 52 12 CONECT 53 13 CONECT 54 13 CONECT 55 15 CONECT 56 15 CONECT 57 15 CONECT 58 16 CONECT 59 18 CONECT 60 19 CONECT 61 19 CONECT 62 21 CONECT 63 21 CONECT 64 21 CONECT 65 24 CONECT 66 24 CONECT 67 25 CONECT 68 26 CONECT 69 28 CONECT 70 28 CONECT 71 28 CONECT 72 29 CONECT 73 29 CONECT 74 30 CONECT 75 31 CONECT 76 32 CONECT 77 33 CONECT 78 33 CONECT 79 34 CONECT 80 34 MASTER 0 0 0 0 0 0 0 0 80 0 168 0 END 3D PDB for NP0036791 ((+)-(3S,4R,7S,8S,13R,14S,17R,18R,19R,21S)-25-norfern-5(10),9(11)-diene-3,+)SMILES for NP0036791 ((+)-(3S,4R,7S,8S,13R,14S,17R,18R,19R,21S)-25-norfern-5(10),9(11)-diene-3,+)[H]OC([H])([H])[C@@]12C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]4([H])C(=C([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]1([H])[C@]([H])(O[H])C([H])([H])[C@@]2([H])C([H])(C([H])([H])[H])C([H])([H])[H])C1=C(C([H])([H])[C@]4([H])O[H])[C@](C([H])([H])[H])(C([H])([H])O[H])[C@@]([H])(O[H])C([H])([H])C1([H])[H] INCHI for NP0036791 ((+)-(3S,4R,7S,8S,13R,14S,17R,18R,19R,21S)-25-norfern-5(10),9(11)-diene-3,+)InChI=1S/C29H46O5/c1-16(2)19-12-22(33)25-28(5)9-8-18-17-6-7-23(34)26(3,14-30)20(17)13-21(32)24(18)27(28,4)10-11-29(19,25)15-31/h8,16,19,21-25,30-34H,6-7,9-15H2,1-5H3/t19-,21-,22+,23-,24-,25+,26-,27-,28+,29+/m0/s1 Structure for NP0036791 ((+)-(3S,4R,7S,8S,13R,14S,17R,18R,19R,21S)-25-norfern-5(10),9(11)-diene-3,+)3D Structure for NP0036791 ((+)-(3S,4R,7S,8S,13R,14S,17R,18R,19R,21S)-25-norfern-5(10),9(11)-diene-3,+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C29H46O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 474.6820 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 474.33452 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,2S,5R,6S,8R,9R,10R,17S,18R,21S)-5,18-bis(hydroxymethyl)-2,10,18-trimethyl-6-(propan-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosa-12,14(19)-diene-8,17,21-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,2S,5R,6S,8R,9R,10R,17S,18R,21S)-5,18-bis(hydroxymethyl)-6-isopropyl-2,10,18-trimethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosa-12,14(19)-diene-8,17,21-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC([H])([H])[C@@]12C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]4([H])C(=C([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]1([H])[C@]([H])(O[H])C([H])([H])[C@@]2([H])C([H])(C([H])([H])[H])C([H])([H])[H])C1=C(C([H])([H])[C@]4([H])O[H])[C@](C([H])([H])[H])(C([H])([H])O[H])[C@@]([H])(O[H])C([H])([H])C1([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C29H46O5/c1-16(2)19-12-22(33)25-28(5)9-8-18-17-6-7-23(34)26(3,14-30)20(17)13-21(32)24(18)27(28,4)10-11-29(19,25)15-31/h8,16,19,21-25,30-34H,6-7,9-15H2,1-5H3/t19-,21-,22+,23-,24-,25+,26-,27-,28+,29+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NOVAZXBJXPYDOZ-LXMMOFSFSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 28519947 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 60155761 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|