Olean-12-En-3Bea,15Alpha,24-Triol
PubChem CID: 14167260
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| Compound Synonyms | CHEMBL489552, olean-12-en-3bea,15alpha,24-triol, BDBM50260252, (3S,4S,4aR,6aR,6bS,7S,8aR,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,7-diol |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 847.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | P11388 |
| Iupac Name | (3S,4S,4aR,6aR,6bS,7S,8aR,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,7-diol |
| Prediction Hob | 0.0 |
| Target Id | NPT1044 |
| Xlogp | 7.1 |
| Molecular Formula | C30H50O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DMUKCLRLPXYUKD-LICRDSFHSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.727 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.394 |
| Compound Name | Olean-12-En-3Bea,15Alpha,24-Triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 458.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.116307400000001 |
| Inchi | InChI=1S/C30H50O3/c1-25(2)14-15-26(3)17-24(33)30(7)19(20(26)16-25)8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-29(22,30)6/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21+,22+,23-,24-,26+,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)CO)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:cmaup_ingredients;npass_chem_all