Leonurusoleanolide B
PubChem CID: 70687000
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| Compound Synonyms | leonurusoleanolide B, ((1R,2R,3R,4aR,4bS,7S,8R,10aS,10bR,12aR)-3,7-dihydroxy-1-(hydroxymethyl)-1,1',1',4a,10b-pentamethylspiro(2,3,4,4b,5,7,9,10,10a,11,12,12a-dodecahydrochrysene-8,3'-cyclopentane)-2-yl) (Z)-3-(4-hydroxyphenyl)prop-2-enoate, (1S,2S,4AS,4BR,6ar,7R,8R,9R,10ar,10BR)-1,9-dihydroxy-7-(hydroxymethyl)-3',3',4a,4b,7,10a-hexamethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11-tetradecahydro-1H-spiro(chrysene-2,1'-cyclopentane)-8-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoic acid, (1S,2S,4AS,4BR,6ar,7R,8R,9R,10ar,10BR)-1,9-dihydroxy-7-(hydroxymethyl)-3',3',4a,4b,7,10a-hexamethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11-tetradecahydro-1H-spiro[chrysene-2,1'-cyclopentane]-8-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoic acid, [(1R,2R,3R,4aR,4bS,7S,8R,10aS,10bR,12aR)-3,7-dihydroxy-1-(hydroxymethyl)-1,1',1',4a,10b-pentamethylspiro[2,3,4,4b,5,7,9,10,10a,11,12,12a-dodecahydrochrysene-8,3'-cyclopentane]-2-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate, CHEMBL2088295 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1R,2R,3R,4aR,4bS,7S,8R,10aS,10bR,12aR)-3,7-dihydroxy-1-(hydroxymethyl)-1,1',1',4a,10b-pentamethylspiro[2,3,4,4b,5,7,9,10,10a,11,12,12a-dodecahydrochrysene-8,3'-cyclopentane]-2-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C37H52O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | INOPWOULITWYGE-WREYXFRTSA-N |
| Fcsp3 | 0.7027027027027027 |
| Logs | -4.345 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.522 |
| Compound Name | Leonurusoleanolide B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 592.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.376 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 592.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.522321213953491 |
| Inchi | InChI=1S/C37H52O6/c1-33(2)18-19-37(21-33)17-14-26-25(31(37)42)11-12-28-34(26,3)16-15-29-35(28,4)20-27(40)32(36(29,5)22-38)43-30(41)13-8-23-6-9-24(39)10-7-23/h6-11,13,26-29,31-32,38-40,42H,12,14-22H2,1-5H3/b13-8-/t26-,27-,28+,29-,31-,32+,34+,35-,36+,37-/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@H]2CC[C@@]5([C@@H]4O)CCC(C5)(C)C)(C[C@H]([C@@H]([C@@]3(C)CO)OC(=O)/C=C\C6=CC=C(C=C6)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all