Showing NP-Card for 7-seco-7(20),11(20)-diepoxy-7,14-dihydroxyabieta-8,11,13-triene (NP0030637)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 21:56:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:58:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0030637 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 7-seco-7(20),11(20)-diepoxy-7,14-dihydroxyabieta-8,11,13-triene | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 7-seco-7(20),11(20)-diepoxy-7,14-dihydroxyabieta-8,11,13-triene is found in Hyptis martiusii. It was first documented in 2004 (Araujo, E. C. C., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0030637 (7-seco-7(20),11(20)-diepoxy-7,14-dihydroxyabieta-8,11,13-triene)Mrv1652306192123563D 52 55 0 0 0 0 999 V2000 4.3107 -2.3293 -1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4421 -0.8928 -0.6874 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5702 -0.7868 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1319 -0.3703 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4791 -1.0577 0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2967 -0.5426 1.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6889 0.6029 0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3510 1.3289 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5589 0.8323 -0.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2093 1.5383 -1.5555 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6167 0.8264 1.6338 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9439 2.2815 2.0107 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6130 3.0896 0.9041 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8446 2.3929 0.3391 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5735 0.9584 -0.1655 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9349 0.3327 -0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7552 1.0019 -1.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8373 0.1053 0.9422 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8330 -0.3907 2.0193 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1511 -1.1683 3.1303 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1380 -1.5390 4.0769 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 -0.3432 3.7847 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1648 0.0512 2.9201 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6394 -1.0754 2.4955 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4988 -2.4088 -1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2370 -2.6455 -1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1068 -3.0418 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7349 -0.2830 -1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5238 -1.0988 -0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6845 0.2452 0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3849 -1.4178 1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8962 -1.9600 1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9546 2.2680 -0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6896 2.3270 -1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0375 2.8095 2.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6200 2.2833 2.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9124 4.0638 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9032 3.3107 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6159 2.3723 1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2567 3.0059 -0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8143 -0.7152 -0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6667 0.3800 0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3843 0.8665 -1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4519 -0.0038 -1.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3435 1.4329 -2.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8639 1.6179 -1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4662 -0.8056 0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5949 -1.0437 1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3683 0.4620 2.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6815 -2.0837 2.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6508 -2.0388 4.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 0.6858 3.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 7 8 2 0 0 0 0 11 12 1 1 0 0 0 8 9 1 0 0 0 0 11 18 1 0 0 0 0 9 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 24 1 0 0 0 0 9 10 1 0 0 0 0 24 23 1 0 0 0 0 4 2 1 0 0 0 0 18 19 1 0 0 0 0 2 1 1 0 0 0 0 19 20 1 0 0 0 0 2 3 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 6 0 0 0 13 12 1 0 0 0 0 15 17 1 0 0 0 0 14 15 1 0 0 0 0 18 47 1 6 0 0 0 20 22 1 0 0 0 0 6 7 1 0 0 0 0 23 22 1 0 0 0 0 15 18 1 0 0 0 0 20 21 1 0 0 0 0 11 23 1 0 0 0 0 7 11 1 0 0 0 0 23 52 1 1 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 6 0 0 0 8 33 1 0 0 0 0 5 32 1 0 0 0 0 10 34 1 0 0 0 0 2 28 1 6 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 21 51 1 0 0 0 0 M END 3D MOL for NP0030637 (7-seco-7(20),11(20)-diepoxy-7,14-dihydroxyabieta-8,11,13-triene)RDKit 3D 52 55 0 0 0 0 0 0 0 0999 V2000 4.3107 -2.3293 -1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4421 -0.8928 -0.6874 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5702 -0.7868 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1319 -0.3703 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4791 -1.0577 0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2967 -0.5426 1.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6889 0.6029 0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3510 1.3289 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5589 0.8323 -0.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2093 1.5383 -1.5555 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6167 0.8264 1.6338 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9439 2.2815 2.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6130 3.0896 0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8446 2.3929 0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5735 0.9584 -0.1655 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9349 0.3327 -0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7552 1.0019 -1.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8373 0.1053 0.9422 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8330 -0.3907 2.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1511 -1.1683 3.1303 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1380 -1.5390 4.0769 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 -0.3432 3.7847 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1648 0.0512 2.9201 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6394 -1.0754 2.4955 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4988 -2.4088 -1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2370 -2.6455 -1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1068 -3.0418 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7349 -0.2830 -1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5238 -1.0988 -0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6845 0.2452 0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3849 -1.4178 1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8962 -1.9600 1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9546 2.2680 -0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6896 2.3270 -1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0375 2.8095 2.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6200 2.2833 2.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9124 4.0638 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9032 3.3107 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6159 2.3723 1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2567 3.0059 -0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8143 -0.7152 -0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6667 0.3800 0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3843 0.8665 -1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4519 -0.0038 -1.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3435 1.4329 -2.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8639 1.6179 -1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4662 -0.8056 0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5949 -1.0437 1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3683 0.4620 2.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6815 -2.0837 2.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6508 -2.0388 4.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 0.6858 3.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 7 8 2 0 11 12 1 1 8 9 1 0 11 18 1 0 9 4 2 0 4 5 1 0 5 6 2 0 6 24 1 0 9 10 1 0 24 23 1 0 4 2 1 0 18 19 1 0 2 1 1 0 19 20 1 0 2 3 1 0 13 14 1 0 15 16 1 6 13 12 1 0 15 17 1 0 14 15 1 0 18 47 1 6 20 22 1 0 6 7 1 0 23 22 1 0 15 18 1 0 20 21 1 0 11 23 1 0 7 11 1 0 23 52 1 1 13 37 1 0 13 38 1 0 14 39 1 0 14 40 1 0 12 35 1 0 12 36 1 0 19 48 1 0 19 49 1 0 20 50 1 6 8 33 1 0 5 32 1 0 10 34 1 0 2 28 1 6 1 25 1 0 1 26 1 0 1 27 1 0 3 29 1 0 3 30 1 0 3 31 1 0 16 41 1 0 16 42 1 0 16 43 1 0 17 44 1 0 17 45 1 0 17 46 1 0 21 51 1 0 M END 3D SDF for NP0030637 (7-seco-7(20),11(20)-diepoxy-7,14-dihydroxyabieta-8,11,13-triene)Mrv1652306192123563D 52 55 0 0 0 0 999 V2000 4.3107 -2.3293 -1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4421 -0.8928 -0.6874 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5702 -0.7868 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1319 -0.3703 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4791 -1.0577 0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2967 -0.5426 1.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6889 0.6029 0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3510 1.3289 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5589 0.8323 -0.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2093 1.5383 -1.5555 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6167 0.8264 1.6338 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9439 2.2815 2.0107 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6130 3.0896 0.9041 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8446 2.3929 0.3391 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5735 0.9584 -0.1655 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9349 0.3327 -0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7552 1.0019 -1.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8373 0.1053 0.9422 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8330 -0.3907 2.0193 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1511 -1.1683 3.1303 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1380 -1.5390 4.0769 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 -0.3432 3.7847 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1648 0.0512 2.9201 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6394 -1.0754 2.4955 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4988 -2.4088 -1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2370 -2.6455 -1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1068 -3.0418 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7349 -0.2830 -1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5238 -1.0988 -0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6845 0.2452 0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3849 -1.4178 1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8962 -1.9600 1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9546 2.2680 -0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6896 2.3270 -1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0375 2.8095 2.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6200 2.2833 2.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9124 4.0638 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9032 3.3107 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6159 2.3723 1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2567 3.0059 -0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8143 -0.7152 -0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6667 0.3800 0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3843 0.8665 -1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4519 -0.0038 -1.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3435 1.4329 -2.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8639 1.6179 -1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4662 -0.8056 0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5949 -1.0437 1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3683 0.4620 2.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6815 -2.0837 2.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6508 -2.0388 4.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 0.6858 3.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 7 8 2 0 0 0 0 11 12 1 1 0 0 0 8 9 1 0 0 0 0 11 18 1 0 0 0 0 9 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 24 1 0 0 0 0 9 10 1 0 0 0 0 24 23 1 0 0 0 0 4 2 1 0 0 0 0 18 19 1 0 0 0 0 2 1 1 0 0 0 0 19 20 1 0 0 0 0 2 3 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 6 0 0 0 13 12 1 0 0 0 0 15 17 1 0 0 0 0 14 15 1 0 0 0 0 18 47 1 6 0 0 0 20 22 1 0 0 0 0 6 7 1 0 0 0 0 23 22 1 0 0 0 0 15 18 1 0 0 0 0 20 21 1 0 0 0 0 11 23 1 0 0 0 0 7 11 1 0 0 0 0 23 52 1 1 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 6 0 0 0 8 33 1 0 0 0 0 5 32 1 0 0 0 0 10 34 1 0 0 0 0 2 28 1 6 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 21 51 1 0 0 0 0 M END > <DATABASE_ID> NP0030637 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C(C([H])=C2O[C@]3([H])O[C@@]([H])(O[H])C([H])([H])[C@]4([H])[C@@]3(C2=C1[H])C([H])([H])C([H])([H])C([H])([H])C4(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C20H28O4/c1-11(2)12-8-15-13(9-14(12)21)20-7-5-6-19(3,4)16(20)10-17(22)24-18(20)23-15/h8-9,11,16-18,21-22H,5-7,10H2,1-4H3/t16-,17+,18+,20-/m0/s1 > <INCHI_KEY> GJHSJLKEFAMHFY-XFKSJGNHSA-N > <FORMULA> C20H28O4 > <MOLECULAR_WEIGHT> 332.44 > <EXACT_MASS> 332.198759382 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 52 > <JCHEM_AVERAGE_POLARIZABILITY> 37.401867723405594 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (1R,6S,8R,10R)-5,5-dimethyl-14-(propan-2-yl)-9,11-dioxatetracyclo[8.7.0.0^{1,6}.0^{12,17}]heptadeca-12,14,16-triene-8,15-diol > <ALOGPS_LOGP> 3.90 > <JCHEM_LOGP> 4.496390238333333 > <ALOGPS_LOGS> -3.70 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.400334444231099 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.26407027140821 > <JCHEM_PKA_STRONGEST_BASIC> -3.9372972188949484 > <JCHEM_POLAR_SURFACE_AREA> 58.92 > <JCHEM_REFRACTIVITY> 91.63509999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 6.64e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,6S,8R,10R)-14-isopropyl-5,5-dimethyl-9,11-dioxatetracyclo[8.7.0.0^{1,6}.0^{12,17}]heptadeca-12,14,16-triene-8,15-diol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0030637 (7-seco-7(20),11(20)-diepoxy-7,14-dihydroxyabieta-8,11,13-triene)RDKit 3D 52 55 0 0 0 0 0 0 0 0999 V2000 4.3107 -2.3293 -1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4421 -0.8928 -0.6874 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5702 -0.7868 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1319 -0.3703 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4791 -1.0577 0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2967 -0.5426 1.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6889 0.6029 0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3510 1.3289 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5589 0.8323 -0.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2093 1.5383 -1.5555 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6167 0.8264 1.6338 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9439 2.2815 2.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6130 3.0896 0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8446 2.3929 0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5735 0.9584 -0.1655 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9349 0.3327 -0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7552 1.0019 -1.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8373 0.1053 0.9422 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8330 -0.3907 2.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1511 -1.1683 3.1303 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1380 -1.5390 4.0769 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 -0.3432 3.7847 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1648 0.0512 2.9201 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6394 -1.0754 2.4955 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4988 -2.4088 -1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2370 -2.6455 -1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1068 -3.0418 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7349 -0.2830 -1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5238 -1.0988 -0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6845 0.2452 0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3849 -1.4178 1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8962 -1.9600 1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9546 2.2680 -0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6896 2.3270 -1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0375 2.8095 2.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6200 2.2833 2.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9124 4.0638 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9032 3.3107 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6159 2.3723 1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2567 3.0059 -0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8143 -0.7152 -0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6667 0.3800 0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3843 0.8665 -1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4519 -0.0038 -1.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3435 1.4329 -2.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8639 1.6179 -1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4662 -0.8056 0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5949 -1.0437 1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3683 0.4620 2.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6815 -2.0837 2.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6508 -2.0388 4.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 0.6858 3.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 7 8 2 0 11 12 1 1 8 9 1 0 11 18 1 0 9 4 2 0 4 5 1 0 5 6 2 0 6 24 1 0 9 10 1 0 24 23 1 0 4 2 1 0 18 19 1 0 2 1 1 0 19 20 1 0 2 3 1 0 13 14 1 0 15 16 1 6 13 12 1 0 15 17 1 0 14 15 1 0 18 47 1 6 20 22 1 0 6 7 1 0 23 22 1 0 15 18 1 0 20 21 1 0 11 23 1 0 7 11 1 0 23 52 1 1 13 37 1 0 13 38 1 0 14 39 1 0 14 40 1 0 12 35 1 0 12 36 1 0 19 48 1 0 19 49 1 0 20 50 1 6 8 33 1 0 5 32 1 0 10 34 1 0 2 28 1 6 1 25 1 0 1 26 1 0 1 27 1 0 3 29 1 0 3 30 1 0 3 31 1 0 16 41 1 0 16 42 1 0 16 43 1 0 17 44 1 0 17 45 1 0 17 46 1 0 21 51 1 0 M END PDB for NP0030637 (7-seco-7(20),11(20)-diepoxy-7,14-dihydroxyabieta-8,11,13-triene)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 4.311 -2.329 -1.204 0.00 0.00 C+0 HETATM 2 C UNK 0 4.442 -0.893 -0.687 0.00 0.00 C+0 HETATM 3 C UNK 0 5.570 -0.787 0.342 0.00 0.00 C+0 HETATM 4 C UNK 0 3.132 -0.370 -0.117 0.00 0.00 C+0 HETATM 5 C UNK 0 2.479 -1.058 0.918 0.00 0.00 C+0 HETATM 6 C UNK 0 1.297 -0.543 1.414 0.00 0.00 C+0 HETATM 7 C UNK 0 0.689 0.603 0.907 0.00 0.00 C+0 HETATM 8 C UNK 0 1.351 1.329 -0.068 0.00 0.00 C+0 HETATM 9 C UNK 0 2.559 0.832 -0.580 0.00 0.00 C+0 HETATM 10 O UNK 0 3.209 1.538 -1.556 0.00 0.00 O+0 HETATM 11 C UNK 0 -0.617 0.826 1.634 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.944 2.281 2.011 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.613 3.090 0.904 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.845 2.393 0.339 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.574 0.958 -0.166 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.935 0.333 -0.565 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.755 1.002 -1.474 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.837 0.105 0.942 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.833 -0.391 2.019 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.151 -1.168 3.130 0.00 0.00 C+0 HETATM 21 O UNK 0 -3.138 -1.539 4.077 0.00 0.00 O+0 HETATM 22 O UNK 0 -1.219 -0.343 3.785 0.00 0.00 O+0 HETATM 23 C UNK 0 -0.165 0.051 2.920 0.00 0.00 C+0 HETATM 24 O UNK 0 0.639 -1.075 2.495 0.00 0.00 O+0 HETATM 25 H UNK 0 3.499 -2.409 -1.936 0.00 0.00 H+0 HETATM 26 H UNK 0 5.237 -2.646 -1.696 0.00 0.00 H+0 HETATM 27 H UNK 0 4.107 -3.042 -0.398 0.00 0.00 H+0 HETATM 28 H UNK 0 4.735 -0.283 -1.550 0.00 0.00 H+0 HETATM 29 H UNK 0 6.524 -1.099 -0.098 0.00 0.00 H+0 HETATM 30 H UNK 0 5.684 0.245 0.692 0.00 0.00 H+0 HETATM 31 H UNK 0 5.385 -1.418 1.218 0.00 0.00 H+0 HETATM 32 H UNK 0 2.896 -1.960 1.353 0.00 0.00 H+0 HETATM 33 H UNK 0 0.955 2.268 -0.430 0.00 0.00 H+0 HETATM 34 H UNK 0 2.690 2.327 -1.779 0.00 0.00 H+0 HETATM 35 H UNK 0 -0.038 2.809 2.334 0.00 0.00 H+0 HETATM 36 H UNK 0 -1.620 2.283 2.876 0.00 0.00 H+0 HETATM 37 H UNK 0 -1.912 4.064 1.310 0.00 0.00 H+0 HETATM 38 H UNK 0 -0.903 3.311 0.103 0.00 0.00 H+0 HETATM 39 H UNK 0 -3.616 2.372 1.120 0.00 0.00 H+0 HETATM 40 H UNK 0 -3.257 3.006 -0.473 0.00 0.00 H+0 HETATM 41 H UNK 0 -3.814 -0.715 -0.862 0.00 0.00 H+0 HETATM 42 H UNK 0 -4.667 0.380 0.248 0.00 0.00 H+0 HETATM 43 H UNK 0 -4.384 0.867 -1.411 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.452 -0.004 -1.786 0.00 0.00 H+0 HETATM 45 H UNK 0 -2.344 1.433 -2.294 0.00 0.00 H+0 HETATM 46 H UNK 0 -0.864 1.618 -1.399 0.00 0.00 H+0 HETATM 47 H UNK 0 -1.466 -0.806 0.448 0.00 0.00 H+0 HETATM 48 H UNK 0 -3.595 -1.044 1.579 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.368 0.462 2.455 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.682 -2.084 2.752 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.651 -2.039 4.753 0.00 0.00 H+0 HETATM 52 H UNK 0 0.492 0.686 3.536 0.00 0.00 H+0 CONECT 1 2 25 26 27 CONECT 2 4 1 3 28 CONECT 3 2 29 30 31 CONECT 4 9 5 2 CONECT 5 4 6 32 CONECT 6 5 24 7 CONECT 7 8 6 11 CONECT 8 7 9 33 CONECT 9 8 4 10 CONECT 10 9 34 CONECT 11 12 18 23 7 CONECT 12 11 13 35 36 CONECT 13 14 12 37 38 CONECT 14 13 15 39 40 CONECT 15 16 17 14 18 CONECT 16 15 41 42 43 CONECT 17 15 44 45 46 CONECT 18 11 19 47 15 CONECT 19 18 20 48 49 CONECT 20 19 22 21 50 CONECT 21 20 51 CONECT 22 20 23 CONECT 23 24 22 11 52 CONECT 24 6 23 CONECT 25 1 CONECT 26 1 CONECT 27 1 CONECT 28 2 CONECT 29 3 CONECT 30 3 CONECT 31 3 CONECT 32 5 CONECT 33 8 CONECT 34 10 CONECT 35 12 CONECT 36 12 CONECT 37 13 CONECT 38 13 CONECT 39 14 CONECT 40 14 CONECT 41 16 CONECT 42 16 CONECT 43 16 CONECT 44 17 CONECT 45 17 CONECT 46 17 CONECT 47 18 CONECT 48 19 CONECT 49 19 CONECT 50 20 CONECT 51 21 CONECT 52 23 MASTER 0 0 0 0 0 0 0 0 52 0 110 0 END SMILES for NP0030637 (7-seco-7(20),11(20)-diepoxy-7,14-dihydroxyabieta-8,11,13-triene)[H]OC1=C(C([H])=C2O[C@]3([H])O[C@@]([H])(O[H])C([H])([H])[C@]4([H])[C@@]3(C2=C1[H])C([H])([H])C([H])([H])C([H])([H])C4(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0030637 (7-seco-7(20),11(20)-diepoxy-7,14-dihydroxyabieta-8,11,13-triene)InChI=1S/C20H28O4/c1-11(2)12-8-15-13(9-14(12)21)20-7-5-6-19(3,4)16(20)10-17(22)24-18(20)23-15/h8-9,11,16-18,21-22H,5-7,10H2,1-4H3/t16-,17+,18+,20-/m0/s1 3D Structure for NP0030637 (7-seco-7(20),11(20)-diepoxy-7,14-dihydroxyabieta-8,11,13-triene) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C20H28O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 332.4400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 332.19876 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,6S,8R,10R)-5,5-dimethyl-14-(propan-2-yl)-9,11-dioxatetracyclo[8.7.0.0^{1,6}.0^{12,17}]heptadeca-12,14,16-triene-8,15-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,6S,8R,10R)-14-isopropyl-5,5-dimethyl-9,11-dioxatetracyclo[8.7.0.0^{1,6}.0^{12,17}]heptadeca-12,14,16-triene-8,15-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C(C([H])=C2O[C@]3([H])O[C@@]([H])(O[H])C([H])([H])[C@]4([H])[C@@]3(C2=C1[H])C([H])([H])C([H])([H])C([H])([H])C4(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C20H28O4/c1-11(2)12-8-15-13(9-14(12)21)20-7-5-6-19(3,4)16(20)10-17(22)24-18(20)23-15/h8-9,11,16-18,21-22H,5-7,10H2,1-4H3/t16-,17+,18+,20-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | GJHSJLKEFAMHFY-XFKSJGNHSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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