Showing NP-Card for euolutchuol B (NP0043457)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:51:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:19:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043457 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | euolutchuol B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | euolutchuol B is found in Euonymus lutchuensis. It was first documented in 2013 (Inaba, Y., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043457 (euolutchuol B)Mrv1652306212102513D 51 53 0 0 0 0 999 V2000 -0.1371 0.7771 5.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4986 1.9148 4.4813 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3780 3.1434 4.7859 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2376 4.3242 4.2620 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4292 1.5432 3.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2973 0.4343 2.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3210 0.0601 1.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3801 0.8222 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1081 1.9319 0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1123 2.2903 2.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8215 3.4177 2.3503 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4114 0.4098 -1.2652 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7441 -0.3567 -1.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4024 1.6458 -2.2040 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3154 1.2852 -3.6784 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9022 0.4454 -3.9695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6043 0.7060 -4.9488 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1487 -0.7897 -3.0892 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6388 -1.1888 -3.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3068 -1.9491 -3.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8837 -0.4254 -1.5881 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9804 -1.6236 -0.6285 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1561 -1.1404 0.8077 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3470 1.0725 6.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7248 -0.1233 5.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9257 0.5172 5.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5475 2.1680 4.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3769 3.0454 4.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4811 3.2893 5.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3725 5.0609 4.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8638 -0.1766 3.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6950 2.5446 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3793 3.8373 3.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9156 -0.6972 -2.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5990 0.2855 -1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8156 -1.2281 -0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3056 2.2525 -2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4469 2.2932 -1.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2461 2.2080 -4.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2039 0.7496 -4.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3047 -0.3937 -2.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8906 -1.3695 -4.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8849 -2.1066 -2.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7465 -1.6945 -3.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3794 -2.8429 -3.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6507 -2.2310 -4.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7232 0.2408 -1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8273 -2.2739 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0895 -2.2561 -0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2094 -0.8698 0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9325 -1.9720 1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 2 0 0 0 0 15 16 1 0 0 0 0 5 10 1 0 0 0 0 15 14 1 0 0 0 0 10 9 2 0 0 0 0 9 8 1 0 0 0 0 16 18 1 0 0 0 0 16 17 2 0 0 0 0 12 8 1 0 0 0 0 18 19 1 1 0 0 0 21 22 1 0 0 0 0 18 20 1 0 0 0 0 22 23 1 0 0 0 0 5 2 1 0 0 0 0 23 7 1 0 0 0 0 2 3 1 0 0 0 0 18 21 1 0 0 0 0 2 1 1 0 0 0 0 12 14 1 0 0 0 0 3 4 1 0 0 0 0 8 7 2 0 0 0 0 12 13 1 1 0 0 0 12 21 1 0 0 0 0 21 47 1 1 0 0 0 7 6 1 0 0 0 0 10 11 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 6 31 1 0 0 0 0 9 32 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 2 27 1 1 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 4 30 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 11 33 1 0 0 0 0 M END 3D MOL for NP0043457 (euolutchuol B)RDKit 3D 51 53 0 0 0 0 0 0 0 0999 V2000 -0.1371 0.7771 5.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4986 1.9148 4.4813 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3780 3.1434 4.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2376 4.3242 4.2620 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4292 1.5432 3.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2973 0.4343 2.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3210 0.0601 1.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3801 0.8222 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1081 1.9319 0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1123 2.2903 2.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8215 3.4177 2.3503 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4114 0.4098 -1.2652 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7441 -0.3567 -1.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4024 1.6458 -2.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3154 1.2852 -3.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9022 0.4454 -3.9695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6043 0.7060 -4.9488 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1487 -0.7897 -3.0892 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6388 -1.1888 -3.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3068 -1.9491 -3.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8837 -0.4254 -1.5881 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9804 -1.6236 -0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1561 -1.1404 0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3470 1.0725 6.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7248 -0.1233 5.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9257 0.5172 5.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5475 2.1680 4.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3769 3.0454 4.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4811 3.2893 5.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3725 5.0609 4.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8638 -0.1766 3.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6950 2.5446 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3793 3.8373 3.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9156 -0.6972 -2.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5990 0.2855 -1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8156 -1.2281 -0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3056 2.2525 -2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4469 2.2932 -1.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2461 2.2080 -4.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2039 0.7496 -4.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3047 -0.3937 -2.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8906 -1.3695 -4.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8849 -2.1066 -2.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7465 -1.6945 -3.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3794 -2.8429 -3.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6507 -2.2310 -4.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7232 0.2408 -1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8273 -2.2739 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0895 -2.2561 -0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2094 -0.8698 0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9325 -1.9720 1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 2 0 15 16 1 0 5 10 1 0 15 14 1 0 10 9 2 0 9 8 1 0 16 18 1 0 16 17 2 0 12 8 1 0 18 19 1 1 21 22 1 0 18 20 1 0 22 23 1 0 5 2 1 0 23 7 1 0 2 3 1 0 18 21 1 0 2 1 1 0 12 14 1 0 3 4 1 0 8 7 2 0 12 13 1 1 12 21 1 0 21 47 1 1 7 6 1 0 10 11 1 0 15 39 1 0 15 40 1 0 14 37 1 0 14 38 1 0 22 48 1 0 22 49 1 0 23 50 1 0 23 51 1 0 6 31 1 0 9 32 1 0 19 41 1 0 19 42 1 0 19 43 1 0 20 44 1 0 20 45 1 0 20 46 1 0 2 27 1 1 3 28 1 0 3 29 1 0 1 24 1 0 1 25 1 0 1 26 1 0 4 30 1 0 13 34 1 0 13 35 1 0 13 36 1 0 11 33 1 0 M END 3D SDF for NP0043457 (euolutchuol B)Mrv1652306212102513D 51 53 0 0 0 0 999 V2000 -0.1371 0.7771 5.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4986 1.9148 4.4813 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3780 3.1434 4.7859 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2376 4.3242 4.2620 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4292 1.5432 3.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2973 0.4343 2.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3210 0.0601 1.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3801 0.8222 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1081 1.9319 0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1123 2.2903 2.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8215 3.4177 2.3503 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4114 0.4098 -1.2652 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7441 -0.3567 -1.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4024 1.6458 -2.2040 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3154 1.2852 -3.6784 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9022 0.4454 -3.9695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6043 0.7060 -4.9488 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1487 -0.7897 -3.0892 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6388 -1.1888 -3.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3068 -1.9491 -3.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8837 -0.4254 -1.5881 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9804 -1.6236 -0.6285 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1561 -1.1404 0.8077 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3470 1.0725 6.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7248 -0.1233 5.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9257 0.5172 5.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5475 2.1680 4.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3769 3.0454 4.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4811 3.2893 5.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3725 5.0609 4.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8638 -0.1766 3.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6950 2.5446 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3793 3.8373 3.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9156 -0.6972 -2.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5990 0.2855 -1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8156 -1.2281 -0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3056 2.2525 -2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4469 2.2932 -1.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2461 2.2080 -4.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2039 0.7496 -4.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3047 -0.3937 -2.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8906 -1.3695 -4.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8849 -2.1066 -2.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7465 -1.6945 -3.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3794 -2.8429 -3.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6507 -2.2310 -4.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7232 0.2408 -1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8273 -2.2739 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0895 -2.2561 -0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2094 -0.8698 0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9325 -1.9720 1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 2 0 0 0 0 15 16 1 0 0 0 0 5 10 1 0 0 0 0 15 14 1 0 0 0 0 10 9 2 0 0 0 0 9 8 1 0 0 0 0 16 18 1 0 0 0 0 16 17 2 0 0 0 0 12 8 1 0 0 0 0 18 19 1 1 0 0 0 21 22 1 0 0 0 0 18 20 1 0 0 0 0 22 23 1 0 0 0 0 5 2 1 0 0 0 0 23 7 1 0 0 0 0 2 3 1 0 0 0 0 18 21 1 0 0 0 0 2 1 1 0 0 0 0 12 14 1 0 0 0 0 3 4 1 0 0 0 0 8 7 2 0 0 0 0 12 13 1 1 0 0 0 12 21 1 0 0 0 0 21 47 1 1 0 0 0 7 6 1 0 0 0 0 10 11 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 6 31 1 0 0 0 0 9 32 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 2 27 1 1 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 4 30 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 11 33 1 0 0 0 0 M END > <DATABASE_ID> NP0043457 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C2=C(C([H])=C1[C@@]([H])(C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])[C@@]1([H])C(C(=O)C([H])([H])C([H])([H])[C@]21C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C20H28O3/c1-12(11-21)14-9-13-5-6-17-19(2,3)18(23)7-8-20(17,4)15(13)10-16(14)22/h9-10,12,17,21-22H,5-8,11H2,1-4H3/t12-,17-,20+/m0/s1 > <INCHI_KEY> VDYIVCZMMUWJGH-CYFODOTGSA-N > <FORMULA> C20H28O3 > <MOLECULAR_WEIGHT> 316.441 > <EXACT_MASS> 316.203844762 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 51 > <JCHEM_AVERAGE_POLARIZABILITY> 36.84392519395773 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (4aS,10aR)-6-hydroxy-7-[(2R)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-2-one > <ALOGPS_LOGP> 4.09 > <JCHEM_LOGP> 4.227498559333333 > <ALOGPS_LOGS> -4.43 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 15.432025941485065 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.093080725343164 > <JCHEM_PKA_STRONGEST_BASIC> -2.6596414166407056 > <JCHEM_POLAR_SURFACE_AREA> 57.53 > <JCHEM_REFRACTIVITY> 92.25259999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.17e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (4aS,10aR)-6-hydroxy-7-[(2R)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043457 (euolutchuol B)RDKit 3D 51 53 0 0 0 0 0 0 0 0999 V2000 -0.1371 0.7771 5.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4986 1.9148 4.4813 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3780 3.1434 4.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2376 4.3242 4.2620 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4292 1.5432 3.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2973 0.4343 2.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3210 0.0601 1.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3801 0.8222 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1081 1.9319 0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1123 2.2903 2.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8215 3.4177 2.3503 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4114 0.4098 -1.2652 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7441 -0.3567 -1.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4024 1.6458 -2.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3154 1.2852 -3.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9022 0.4454 -3.9695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6043 0.7060 -4.9488 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1487 -0.7897 -3.0892 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6388 -1.1888 -3.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3068 -1.9491 -3.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8837 -0.4254 -1.5881 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9804 -1.6236 -0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1561 -1.1404 0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3470 1.0725 6.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7248 -0.1233 5.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9257 0.5172 5.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5475 2.1680 4.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3769 3.0454 4.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4811 3.2893 5.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3725 5.0609 4.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8638 -0.1766 3.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6950 2.5446 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3793 3.8373 3.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9156 -0.6972 -2.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5990 0.2855 -1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8156 -1.2281 -0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3056 2.2525 -2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4469 2.2932 -1.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2461 2.2080 -4.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2039 0.7496 -4.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3047 -0.3937 -2.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8906 -1.3695 -4.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8849 -2.1066 -2.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7465 -1.6945 -3.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3794 -2.8429 -3.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6507 -2.2310 -4.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7232 0.2408 -1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8273 -2.2739 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0895 -2.2561 -0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2094 -0.8698 0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9325 -1.9720 1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 2 0 15 16 1 0 5 10 1 0 15 14 1 0 10 9 2 0 9 8 1 0 16 18 1 0 16 17 2 0 12 8 1 0 18 19 1 1 21 22 1 0 18 20 1 0 22 23 1 0 5 2 1 0 23 7 1 0 2 3 1 0 18 21 1 0 2 1 1 0 12 14 1 0 3 4 1 0 8 7 2 0 12 13 1 1 12 21 1 0 21 47 1 1 7 6 1 0 10 11 1 0 15 39 1 0 15 40 1 0 14 37 1 0 14 38 1 0 22 48 1 0 22 49 1 0 23 50 1 0 23 51 1 0 6 31 1 0 9 32 1 0 19 41 1 0 19 42 1 0 19 43 1 0 20 44 1 0 20 45 1 0 20 46 1 0 2 27 1 1 3 28 1 0 3 29 1 0 1 24 1 0 1 25 1 0 1 26 1 0 4 30 1 0 13 34 1 0 13 35 1 0 13 36 1 0 11 33 1 0 M END PDB for NP0043457 (euolutchuol B)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 -0.137 0.777 5.445 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.499 1.915 4.481 0.00 0.00 C+0 HETATM 3 C UNK 0 0.378 3.143 4.786 0.00 0.00 C+0 HETATM 4 O UNK 0 -0.238 4.324 4.262 0.00 0.00 O+0 HETATM 5 C UNK 0 -0.429 1.543 3.001 0.00 0.00 C+0 HETATM 6 C UNK 0 0.297 0.434 2.541 0.00 0.00 C+0 HETATM 7 C UNK 0 0.321 0.060 1.179 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.380 0.822 0.225 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.108 1.932 0.687 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.112 2.290 2.035 0.00 0.00 C+0 HETATM 11 O UNK 0 -1.821 3.418 2.350 0.00 0.00 O+0 HETATM 12 C UNK 0 -0.411 0.410 -1.265 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.744 -0.357 -1.440 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.402 1.646 -2.204 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.315 1.285 -3.678 0.00 0.00 C+0 HETATM 16 C UNK 0 0.902 0.445 -3.970 0.00 0.00 C+0 HETATM 17 O UNK 0 1.604 0.706 -4.949 0.00 0.00 O+0 HETATM 18 C UNK 0 1.149 -0.790 -3.089 0.00 0.00 C+0 HETATM 19 C UNK 0 2.639 -1.189 -3.257 0.00 0.00 C+0 HETATM 20 C UNK 0 0.307 -1.949 -3.641 0.00 0.00 C+0 HETATM 21 C UNK 0 0.884 -0.425 -1.588 0.00 0.00 C+0 HETATM 22 C UNK 0 0.980 -1.624 -0.629 0.00 0.00 C+0 HETATM 23 C UNK 0 1.156 -1.140 0.808 0.00 0.00 C+0 HETATM 24 H UNK 0 -0.347 1.073 6.479 0.00 0.00 H+0 HETATM 25 H UNK 0 -0.725 -0.123 5.235 0.00 0.00 H+0 HETATM 26 H UNK 0 0.926 0.517 5.390 0.00 0.00 H+0 HETATM 27 H UNK 0 -1.548 2.168 4.691 0.00 0.00 H+0 HETATM 28 H UNK 0 1.377 3.045 4.347 0.00 0.00 H+0 HETATM 29 H UNK 0 0.481 3.289 5.866 0.00 0.00 H+0 HETATM 30 H UNK 0 0.373 5.061 4.455 0.00 0.00 H+0 HETATM 31 H UNK 0 0.864 -0.177 3.241 0.00 0.00 H+0 HETATM 32 H UNK 0 -1.695 2.545 0.009 0.00 0.00 H+0 HETATM 33 H UNK 0 -1.379 3.837 3.121 0.00 0.00 H+0 HETATM 34 H UNK 0 -1.916 -0.697 -2.459 0.00 0.00 H+0 HETATM 35 H UNK 0 -2.599 0.286 -1.191 0.00 0.00 H+0 HETATM 36 H UNK 0 -1.816 -1.228 -0.781 0.00 0.00 H+0 HETATM 37 H UNK 0 -1.306 2.252 -2.071 0.00 0.00 H+0 HETATM 38 H UNK 0 0.447 2.293 -1.945 0.00 0.00 H+0 HETATM 39 H UNK 0 -0.246 2.208 -4.266 0.00 0.00 H+0 HETATM 40 H UNK 0 -1.204 0.750 -4.024 0.00 0.00 H+0 HETATM 41 H UNK 0 3.305 -0.394 -2.903 0.00 0.00 H+0 HETATM 42 H UNK 0 2.891 -1.369 -4.310 0.00 0.00 H+0 HETATM 43 H UNK 0 2.885 -2.107 -2.715 0.00 0.00 H+0 HETATM 44 H UNK 0 -0.747 -1.694 -3.758 0.00 0.00 H+0 HETATM 45 H UNK 0 0.379 -2.843 -3.014 0.00 0.00 H+0 HETATM 46 H UNK 0 0.651 -2.231 -4.645 0.00 0.00 H+0 HETATM 47 H UNK 0 1.723 0.241 -1.322 0.00 0.00 H+0 HETATM 48 H UNK 0 1.827 -2.274 -0.867 0.00 0.00 H+0 HETATM 49 H UNK 0 0.090 -2.256 -0.702 0.00 0.00 H+0 HETATM 50 H UNK 0 2.209 -0.870 0.959 0.00 0.00 H+0 HETATM 51 H UNK 0 0.933 -1.972 1.487 0.00 0.00 H+0 CONECT 1 2 24 25 26 CONECT 2 5 3 1 27 CONECT 3 2 4 28 29 CONECT 4 3 30 CONECT 5 6 10 2 CONECT 6 5 7 31 CONECT 7 23 8 6 CONECT 8 9 12 7 CONECT 9 10 8 32 CONECT 10 5 9 11 CONECT 11 10 33 CONECT 12 8 14 13 21 CONECT 13 12 34 35 36 CONECT 14 15 12 37 38 CONECT 15 16 14 39 40 CONECT 16 15 18 17 CONECT 17 16 CONECT 18 16 19 20 21 CONECT 19 18 41 42 43 CONECT 20 18 44 45 46 CONECT 21 22 18 12 47 CONECT 22 21 23 48 49 CONECT 23 22 7 50 51 CONECT 24 1 CONECT 25 1 CONECT 26 1 CONECT 27 2 CONECT 28 3 CONECT 29 3 CONECT 30 4 CONECT 31 6 CONECT 32 9 CONECT 33 11 CONECT 34 13 CONECT 35 13 CONECT 36 13 CONECT 37 14 CONECT 38 14 CONECT 39 15 CONECT 40 15 CONECT 41 19 CONECT 42 19 CONECT 43 19 CONECT 44 20 CONECT 45 20 CONECT 46 20 CONECT 47 21 CONECT 48 22 CONECT 49 22 CONECT 50 23 CONECT 51 23 MASTER 0 0 0 0 0 0 0 0 51 0 106 0 END SMILES for NP0043457 (euolutchuol B)[H]OC1=C([H])C2=C(C([H])=C1[C@@]([H])(C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])[C@@]1([H])C(C(=O)C([H])([H])C([H])([H])[C@]21C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0043457 (euolutchuol B)InChI=1S/C20H28O3/c1-12(11-21)14-9-13-5-6-17-19(2,3)18(23)7-8-20(17,4)15(13)10-16(14)22/h9-10,12,17,21-22H,5-8,11H2,1-4H3/t12-,17-,20+/m0/s1 3D Structure for NP0043457 (euolutchuol B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C20H28O3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 316.4410 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 316.20384 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (4aS,10aR)-6-hydroxy-7-[(2R)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (4aS,10aR)-6-hydroxy-7-[(2R)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C([H])C2=C(C([H])=C1[C@@]([H])(C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])[C@@]1([H])C(C(=O)C([H])([H])C([H])([H])[C@]21C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C20H28O3/c1-12(11-21)14-9-13-5-6-17-19(2,3)18(23)7-8-20(17,4)15(13)10-16(14)22/h9-10,12,17,21-22H,5-8,11H2,1-4H3/t12-,17-,20+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | VDYIVCZMMUWJGH-CYFODOTGSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|