(4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS,E)-10-hydroxy-6a-(4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl)-2,2,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
PubChem CID: 44583700
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| Compound Synonyms | CHEMBL503336, BDBM50269160, (4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS,E)-10-hydroxy-6a-(4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl)-2,2,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | P19174 |
| Iupac Name | (4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-[(E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl]-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Target Id | NPT4581 |
| Xlogp | 8.3 |
| Molecular Formula | C40H56O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VFJODNONXFOWFG-IWFHGSTGSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.55 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.123 |
| Compound Name | (4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS,E)-10-hydroxy-6a-(4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl)-2,2,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 632.408 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 632.408 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 632.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.699690139130437 |
| Inchi | InChI=1S/C40H56O6/c1-35(2)18-19-39(34(44)45)20-21-40(23-26(41)10-8-25-9-12-29(42)30(22-25)46-7)27(28(39)24-35)11-13-32-37(5)16-15-33(43)36(3,4)31(37)14-17-38(32,40)6/h8-12,22,28,31-33,42-43H,13-21,23-24H2,1-7H3,(H,44,45)/b10-8+/t28-,31-,32+,33-,37-,38+,39-,40-/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)CC(=O)/C=C/C6=CC(=C(C=C6)O)OC)C)(C)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all