Olean-12-En-3Beta,15Alpha-Diol
PubChem CID: 15601738
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| Compound Synonyms | Olean-12-en-3beta,15alpha-diol, CHEMBL491188, BDBM50260250, (3S,4aR,6aR,6bS,7S,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,7-diol |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 825.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | P11388 |
| Iupac Name | (3S,4aR,6aR,6bS,7S,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,7-diol |
| Prediction Hob | 1.0 |
| Target Id | NPT1044 |
| Xlogp | 7.8 |
| Molecular Formula | C30H50O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XVKHGUQJCRRKSC-WXIGGWTCSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -5.814 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.322 |
| Compound Name | Olean-12-En-3Beta,15Alpha-Diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.381 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 442.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.505213600000001 |
| Inchi | InChI=1S/C30H50O2/c1-25(2)15-16-27(5)18-24(32)30(8)19(20(27)17-25)9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-29(22,30)7/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21-,22+,23-,24-,27+,28-,29+,30-/m0/s1 |
| Smiles | C[C@]12CCC(C[C@H]1C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3([C@H](C2)O)C)C)(C)C)O)C)(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Flexuosus (Plant) Rel Props:Source_db:npass_chem_all