Methyl3Beta-Hydroxyolean-12-En-27-Oate
PubChem CID: 44411982
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| Compound Synonyms | methyl3beta-hydroxyolean-12-en-27-oate, CHEMBL207494, BDBM50185130, methyl (4aR,6aR,6aR,6bR,10S,12aR,14bR)-10-hydroxy-2,2,4a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylate |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 900.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | P18031 |
| Iupac Name | methyl (4aR,6aR,6aR,6bR,10S,12aR,14bR)-10-hydroxy-2,2,4a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylate |
| Prediction Hob | 0.0 |
| Target Id | NPT178 |
| Xlogp | 8.0 |
| Molecular Formula | C31H50O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HEDYWHFMTAMIIX-IPZPPPCKSA-N |
| Fcsp3 | 0.9032258064516128 |
| Logs | -6.009 |
| Rotatable Bond Count | 2.0 |
| Logd | 5.344 |
| Compound Name | Methyl3Beta-Hydroxyolean-12-En-27-Oate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 470.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.679175600000002 |
| Inchi | InChI=1S/C31H50O3/c1-26(2)15-16-28(5)17-18-31(25(33)34-8)20(21(28)19-26)9-10-23-29(6)13-12-24(32)27(3,4)22(29)11-14-30(23,31)7/h9,21-24,32H,10-19H2,1-8H3/t21-,22?,23+,24-,28+,29-,30+,31+/m0/s1 |
| Smiles | C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]1CC(CC2)(C)C)C(=O)OC |
| 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