3Alpha,24-Dihydroxyolean-12-En-27-Oic Acid
PubChem CID: 44411959
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| Compound Synonyms | CHEMBL207657, 3alpha,24-dihydroxyolean-12-en-27-oic acid, BDBM50185120, PD181232, (4aR,6aR,6aR,6bR,9S,10R,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 907.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | P18031 |
| Iupac Name | (4aR,6aR,6aR,6bR,9S,10R,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid |
| Prediction Hob | 0.0 |
| Target Id | NPT178 |
| Xlogp | 7.0 |
| Molecular Formula | C30H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HQGWITLOHQUPBL-NFHCHMPHSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.435 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.026 |
| Compound Name | 3Alpha,24-Dihydroxyolean-12-En-27-Oic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 472.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.061402000000003 |
| Inchi | InChI=1S/C30H48O4/c1-25(2)13-14-26(3)15-16-30(24(33)34)19(20(26)17-25)7-8-22-27(4)11-10-23(32)28(5,18-31)21(27)9-12-29(22,30)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21?,22+,23+,26+,27-,28+,29+,30+/m0/s1 |
| Smiles | C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC[C@H]([C@]5(C)CO)O)C)C)[C@@H]1CC(CC2)(C)C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astilbe Koreana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all