Showing NP-Card for fokihodgin E (NP0043428)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:50:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:19:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043428 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | fokihodgin E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | fokihodgin E is found in Fokienia hodginsii. It was first documented in 2013 (Wu, X. -D., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043428 (fokihodgin E)Mrv1652306212102503D 52 54 0 0 0 0 999 V2000 3.0566 -3.6247 -0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0992 -2.3176 -1.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9419 -1.3226 -1.1202 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0509 -0.5301 -2.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5904 -2.0128 -1.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3825 -1.7501 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2705 -0.7124 0.8770 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1253 -0.0918 0.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0844 -0.3541 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2957 0.8412 2.1324 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5780 1.4588 2.1415 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2313 1.9406 2.1381 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1902 1.3414 2.0785 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3376 2.3722 2.3925 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3569 3.6022 1.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1900 2.9460 3.8372 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0615 1.9111 4.8041 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7023 1.6373 2.3244 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9094 0.8237 1.0533 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7928 -0.1961 0.8439 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3732 0.4302 0.7996 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2103 1.1931 -0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 -4.2165 -0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1313 -4.1339 -0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0822 -1.8941 -1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2476 0.2117 -2.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9888 -1.1912 -3.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0021 0.0128 -2.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4120 -2.7631 -1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3082 -2.3156 -0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4214 -1.2683 1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0448 0.1515 0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2143 0.2596 3.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2194 0.7432 2.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3722 2.5316 3.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4073 2.6408 1.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2322 0.6280 2.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6658 3.3715 0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0738 4.3490 1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3806 4.0947 1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0707 3.5427 4.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3163 3.6006 3.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9830 2.3424 5.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7967 0.9521 3.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5239 2.3582 2.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8655 0.2909 1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9994 1.4845 0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8408 -0.9325 1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0028 -0.7437 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2665 1.7412 -0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0127 1.9039 -0.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 0.5040 -1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 19 18 1 0 0 0 0 19 20 1 0 0 0 0 7 6 1 0 0 0 0 8 9 2 0 0 0 0 9 3 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 18 14 1 0 0 0 0 14 15 1 6 0 0 0 21 7 1 0 0 0 0 3 4 1 0 0 0 0 13 12 1 0 0 0 0 14 16 1 0 0 0 0 12 10 1 0 0 0 0 13 37 1 1 0 0 0 10 8 1 0 0 0 0 7 31 1 1 0 0 0 7 8 1 0 0 0 0 3 2 1 6 0 0 0 14 13 1 0 0 0 0 2 1 2 3 0 0 0 21 20 1 0 0 0 0 21 22 1 6 0 0 0 21 13 1 0 0 0 0 16 17 1 0 0 0 0 10 11 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 10 33 1 1 0 0 0 9 32 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 2 25 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 17 43 1 0 0 0 0 11 34 1 0 0 0 0 M END 3D MOL for NP0043428 (fokihodgin E)RDKit 3D 52 54 0 0 0 0 0 0 0 0999 V2000 3.0566 -3.6247 -0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0992 -2.3176 -1.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9419 -1.3226 -1.1202 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0509 -0.5301 -2.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5904 -2.0128 -1.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3825 -1.7501 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2705 -0.7124 0.8770 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1253 -0.0918 0.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0844 -0.3541 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2957 0.8412 2.1324 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5780 1.4588 2.1415 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2313 1.9406 2.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1902 1.3414 2.0785 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3376 2.3722 2.3925 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3569 3.6022 1.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1900 2.9460 3.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0615 1.9111 4.8041 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7023 1.6373 2.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9094 0.8237 1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7928 -0.1961 0.8439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3732 0.4302 0.7996 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2103 1.1931 -0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 -4.2165 -0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1313 -4.1339 -0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0822 -1.8941 -1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2476 0.2117 -2.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9888 -1.1912 -3.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0021 0.0128 -2.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4120 -2.7631 -1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3082 -2.3156 -0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4214 -1.2683 1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0448 0.1515 0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2143 0.2596 3.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2194 0.7432 2.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3722 2.5316 3.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4073 2.6408 1.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2322 0.6280 2.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6658 3.3715 0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0738 4.3490 1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3806 4.0947 1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0707 3.5427 4.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3163 3.6006 3.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9830 2.3424 5.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7967 0.9521 3.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5239 2.3582 2.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8655 0.2909 1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9994 1.4845 0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8408 -0.9325 1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0028 -0.7437 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2665 1.7412 -0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0127 1.9039 -0.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 0.5040 -1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 19 18 1 0 19 20 1 0 7 6 1 0 8 9 2 0 9 3 1 0 3 5 1 0 5 6 2 0 18 14 1 0 14 15 1 6 21 7 1 0 3 4 1 0 13 12 1 0 14 16 1 0 12 10 1 0 13 37 1 1 10 8 1 0 7 31 1 1 7 8 1 0 3 2 1 6 14 13 1 0 2 1 2 3 21 20 1 0 21 22 1 6 21 13 1 0 16 17 1 0 10 11 1 0 19 46 1 0 19 47 1 0 18 44 1 0 18 45 1 0 20 48 1 0 20 49 1 0 12 35 1 0 12 36 1 0 10 33 1 1 9 32 1 0 5 29 1 0 6 30 1 0 15 38 1 0 15 39 1 0 15 40 1 0 4 26 1 0 4 27 1 0 4 28 1 0 16 41 1 0 16 42 1 0 2 25 1 0 1 23 1 0 1 24 1 0 22 50 1 0 22 51 1 0 22 52 1 0 17 43 1 0 11 34 1 0 M END 3D SDF for NP0043428 (fokihodgin E)Mrv1652306212102503D 52 54 0 0 0 0 999 V2000 3.0566 -3.6247 -0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0992 -2.3176 -1.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9419 -1.3226 -1.1202 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0509 -0.5301 -2.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5904 -2.0128 -1.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3825 -1.7501 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2705 -0.7124 0.8770 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1253 -0.0918 0.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0844 -0.3541 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2957 0.8412 2.1324 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5780 1.4588 2.1415 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2313 1.9406 2.1381 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1902 1.3414 2.0785 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3376 2.3722 2.3925 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3569 3.6022 1.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1900 2.9460 3.8372 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0615 1.9111 4.8041 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7023 1.6373 2.3244 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9094 0.8237 1.0533 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7928 -0.1961 0.8439 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3732 0.4302 0.7996 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2103 1.1931 -0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 -4.2165 -0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1313 -4.1339 -0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0822 -1.8941 -1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2476 0.2117 -2.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9888 -1.1912 -3.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0021 0.0128 -2.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4120 -2.7631 -1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3082 -2.3156 -0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4214 -1.2683 1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0448 0.1515 0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2143 0.2596 3.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2194 0.7432 2.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3722 2.5316 3.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4073 2.6408 1.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2322 0.6280 2.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6658 3.3715 0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0738 4.3490 1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3806 4.0947 1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0707 3.5427 4.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3163 3.6006 3.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9830 2.3424 5.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7967 0.9521 3.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5239 2.3582 2.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8655 0.2909 1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9994 1.4845 0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8408 -0.9325 1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0028 -0.7437 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2665 1.7412 -0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0127 1.9039 -0.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 0.5040 -1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 19 18 1 0 0 0 0 19 20 1 0 0 0 0 7 6 1 0 0 0 0 8 9 2 0 0 0 0 9 3 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 18 14 1 0 0 0 0 14 15 1 6 0 0 0 21 7 1 0 0 0 0 3 4 1 0 0 0 0 13 12 1 0 0 0 0 14 16 1 0 0 0 0 12 10 1 0 0 0 0 13 37 1 1 0 0 0 10 8 1 0 0 0 0 7 31 1 1 0 0 0 7 8 1 0 0 0 0 3 2 1 6 0 0 0 14 13 1 0 0 0 0 2 1 2 3 0 0 0 21 20 1 0 0 0 0 21 22 1 6 0 0 0 21 13 1 0 0 0 0 16 17 1 0 0 0 0 10 11 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 10 33 1 1 0 0 0 9 32 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 2 25 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 17 43 1 0 0 0 0 11 34 1 0 0 0 0 M END > <DATABASE_ID> NP0043428 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]3([H])C([H])=C([H])[C@](C([H])=C([H])[H])(C([H])=C3[C@@]([H])(O[H])C([H])([H])[C@@]12[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C20H30O2/c1-5-18(2)10-7-15-14(12-18)16(22)11-17-19(3,13-21)8-6-9-20(15,17)4/h5,7,10,12,15-17,21-22H,1,6,8-9,11,13H2,2-4H3/t15-,16-,17-,18-,19-,20+/m0/s1 > <INCHI_KEY> PWHHPARZCOJWOT-RPZLJYRGSA-N > <FORMULA> C20H30O2 > <MOLECULAR_WEIGHT> 302.458 > <EXACT_MASS> 302.224580206 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 52 > <JCHEM_AVERAGE_POLARIZABILITY> 35.953450704079145 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (1R,4aS,4bR,7S,9S,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-1,2,3,4,4a,4b,7,9,10,10a-decahydrophenanthren-9-ol > <ALOGPS_LOGP> 3.46 > <JCHEM_LOGP> 3.001988099666666 > <ALOGPS_LOGS> -4.46 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 18.998933740401764 > <JCHEM_PKA_STRONGEST_ACIDIC> 18.59227289165965 > <JCHEM_PKA_STRONGEST_BASIC> -0.8285296334232851 > <JCHEM_POLAR_SURFACE_AREA> 40.46 > <JCHEM_REFRACTIVITY> 93.0244 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.04e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,4aS,4bR,7S,9S,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,9,10,10a-hexahydro-2H-phenanthren-9-ol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043428 (fokihodgin E)RDKit 3D 52 54 0 0 0 0 0 0 0 0999 V2000 3.0566 -3.6247 -0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0992 -2.3176 -1.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9419 -1.3226 -1.1202 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0509 -0.5301 -2.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5904 -2.0128 -1.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3825 -1.7501 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2705 -0.7124 0.8770 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1253 -0.0918 0.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0844 -0.3541 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2957 0.8412 2.1324 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5780 1.4588 2.1415 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2313 1.9406 2.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1902 1.3414 2.0785 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3376 2.3722 2.3925 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3569 3.6022 1.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1900 2.9460 3.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0615 1.9111 4.8041 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7023 1.6373 2.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9094 0.8237 1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7928 -0.1961 0.8439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3732 0.4302 0.7996 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2103 1.1931 -0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 -4.2165 -0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1313 -4.1339 -0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0822 -1.8941 -1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2476 0.2117 -2.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9888 -1.1912 -3.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0021 0.0128 -2.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4120 -2.7631 -1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3082 -2.3156 -0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4214 -1.2683 1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0448 0.1515 0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2143 0.2596 3.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2194 0.7432 2.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3722 2.5316 3.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4073 2.6408 1.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2322 0.6280 2.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6658 3.3715 0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0738 4.3490 1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3806 4.0947 1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0707 3.5427 4.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3163 3.6006 3.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9830 2.3424 5.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7967 0.9521 3.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5239 2.3582 2.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8655 0.2909 1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9994 1.4845 0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8408 -0.9325 1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0028 -0.7437 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2665 1.7412 -0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0127 1.9039 -0.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 0.5040 -1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 19 18 1 0 19 20 1 0 7 6 1 0 8 9 2 0 9 3 1 0 3 5 1 0 5 6 2 0 18 14 1 0 14 15 1 6 21 7 1 0 3 4 1 0 13 12 1 0 14 16 1 0 12 10 1 0 13 37 1 1 10 8 1 0 7 31 1 1 7 8 1 0 3 2 1 6 14 13 1 0 2 1 2 3 21 20 1 0 21 22 1 6 21 13 1 0 16 17 1 0 10 11 1 0 19 46 1 0 19 47 1 0 18 44 1 0 18 45 1 0 20 48 1 0 20 49 1 0 12 35 1 0 12 36 1 0 10 33 1 1 9 32 1 0 5 29 1 0 6 30 1 0 15 38 1 0 15 39 1 0 15 40 1 0 4 26 1 0 4 27 1 0 4 28 1 0 16 41 1 0 16 42 1 0 2 25 1 0 1 23 1 0 1 24 1 0 22 50 1 0 22 51 1 0 22 52 1 0 17 43 1 0 11 34 1 0 M END PDB for NP0043428 (fokihodgin E)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 3.057 -3.625 -0.753 0.00 0.00 C+0 HETATM 2 C UNK 0 3.099 -2.318 -1.055 0.00 0.00 C+0 HETATM 3 C UNK 0 1.942 -1.323 -1.120 0.00 0.00 C+0 HETATM 4 C UNK 0 2.051 -0.530 -2.437 0.00 0.00 C+0 HETATM 5 C UNK 0 0.590 -2.013 -1.109 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.383 -1.750 -0.222 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.271 -0.712 0.877 0.00 0.00 C+0 HETATM 8 C UNK 0 1.125 -0.092 0.956 0.00 0.00 C+0 HETATM 9 C UNK 0 2.084 -0.354 0.043 0.00 0.00 C+0 HETATM 10 C UNK 0 1.296 0.841 2.132 0.00 0.00 C+0 HETATM 11 O UNK 0 2.578 1.459 2.142 0.00 0.00 O+0 HETATM 12 C UNK 0 0.231 1.941 2.138 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.190 1.341 2.079 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.338 2.372 2.393 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.357 3.602 1.463 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.190 2.946 3.837 0.00 0.00 C+0 HETATM 17 O UNK 0 -2.062 1.911 4.804 0.00 0.00 O+0 HETATM 18 C UNK 0 -3.702 1.637 2.324 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.909 0.824 1.053 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.793 -0.196 0.844 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.373 0.430 0.800 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.210 1.193 -0.542 0.00 0.00 C+0 HETATM 23 H UNK 0 3.967 -4.216 -0.733 0.00 0.00 H+0 HETATM 24 H UNK 0 2.131 -4.134 -0.504 0.00 0.00 H+0 HETATM 25 H UNK 0 4.082 -1.894 -1.263 0.00 0.00 H+0 HETATM 26 H UNK 0 1.248 0.212 -2.528 0.00 0.00 H+0 HETATM 27 H UNK 0 1.989 -1.191 -3.310 0.00 0.00 H+0 HETATM 28 H UNK 0 3.002 0.013 -2.506 0.00 0.00 H+0 HETATM 29 H UNK 0 0.412 -2.763 -1.876 0.00 0.00 H+0 HETATM 30 H UNK 0 -1.308 -2.316 -0.283 0.00 0.00 H+0 HETATM 31 H UNK 0 -0.421 -1.268 1.815 0.00 0.00 H+0 HETATM 32 H UNK 0 3.045 0.152 0.113 0.00 0.00 H+0 HETATM 33 H UNK 0 1.214 0.260 3.059 0.00 0.00 H+0 HETATM 34 H UNK 0 3.219 0.743 2.289 0.00 0.00 H+0 HETATM 35 H UNK 0 0.372 2.532 3.050 0.00 0.00 H+0 HETATM 36 H UNK 0 0.407 2.641 1.313 0.00 0.00 H+0 HETATM 37 H UNK 0 -1.232 0.628 2.918 0.00 0.00 H+0 HETATM 38 H UNK 0 -2.666 3.372 0.445 0.00 0.00 H+0 HETATM 39 H UNK 0 -3.074 4.349 1.826 0.00 0.00 H+0 HETATM 40 H UNK 0 -1.381 4.095 1.420 0.00 0.00 H+0 HETATM 41 H UNK 0 -3.071 3.543 4.104 0.00 0.00 H+0 HETATM 42 H UNK 0 -1.316 3.601 3.920 0.00 0.00 H+0 HETATM 43 H UNK 0 -1.983 2.342 5.672 0.00 0.00 H+0 HETATM 44 H UNK 0 -3.797 0.952 3.177 0.00 0.00 H+0 HETATM 45 H UNK 0 -4.524 2.358 2.424 0.00 0.00 H+0 HETATM 46 H UNK 0 -4.865 0.291 1.126 0.00 0.00 H+0 HETATM 47 H UNK 0 -3.999 1.484 0.186 0.00 0.00 H+0 HETATM 48 H UNK 0 -2.841 -0.933 1.657 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.003 -0.744 -0.083 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.267 1.741 -0.604 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.013 1.904 -0.729 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.238 0.504 -1.393 0.00 0.00 H+0 CONECT 1 2 23 24 CONECT 2 3 1 25 CONECT 3 9 5 4 2 CONECT 4 3 26 27 28 CONECT 5 3 6 29 CONECT 6 7 5 30 CONECT 7 6 21 31 8 CONECT 8 9 10 7 CONECT 9 8 3 32 CONECT 10 12 8 11 33 CONECT 11 10 34 CONECT 12 13 10 35 36 CONECT 13 12 37 14 21 CONECT 14 18 15 16 13 CONECT 15 14 38 39 40 CONECT 16 14 17 41 42 CONECT 17 16 43 CONECT 18 19 14 44 45 CONECT 19 18 20 46 47 CONECT 20 19 21 48 49 CONECT 21 7 20 22 13 CONECT 22 21 50 51 52 CONECT 23 1 CONECT 24 1 CONECT 25 2 CONECT 26 4 CONECT 27 4 CONECT 28 4 CONECT 29 5 CONECT 30 6 CONECT 31 7 CONECT 32 9 CONECT 33 10 CONECT 34 11 CONECT 35 12 CONECT 36 12 CONECT 37 13 CONECT 38 15 CONECT 39 15 CONECT 40 15 CONECT 41 16 CONECT 42 16 CONECT 43 17 CONECT 44 18 CONECT 45 18 CONECT 46 19 CONECT 47 19 CONECT 48 20 CONECT 49 20 CONECT 50 22 CONECT 51 22 CONECT 52 22 MASTER 0 0 0 0 0 0 0 0 52 0 108 0 END SMILES for NP0043428 (fokihodgin E)[H]OC([H])([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]3([H])C([H])=C([H])[C@](C([H])=C([H])[H])(C([H])=C3[C@@]([H])(O[H])C([H])([H])[C@@]12[H])C([H])([H])[H] INCHI for NP0043428 (fokihodgin E)InChI=1S/C20H30O2/c1-5-18(2)10-7-15-14(12-18)16(22)11-17-19(3,13-21)8-6-9-20(15,17)4/h5,7,10,12,15-17,21-22H,1,6,8-9,11,13H2,2-4H3/t15-,16-,17-,18-,19-,20+/m0/s1 3D Structure for NP0043428 (fokihodgin E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C20H30O2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 302.4580 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 302.22458 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,4aS,4bR,7S,9S,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-1,2,3,4,4a,4b,7,9,10,10a-decahydrophenanthren-9-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,4aS,4bR,7S,9S,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,9,10,10a-hexahydro-2H-phenanthren-9-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC([H])([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]3([H])C([H])=C([H])[C@](C([H])=C([H])[H])(C([H])=C3[C@@]([H])(O[H])C([H])([H])[C@@]12[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C20H30O2/c1-5-18(2)10-7-15-14(12-18)16(22)11-17-19(3,13-21)8-6-9-20(15,17)4/h5,7,10,12,15-17,21-22H,1,6,8-9,11,13H2,2-4H3/t15-,16-,17-,18-,19-,20+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | PWHHPARZCOJWOT-RPZLJYRGSA-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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