12,23-Dihydroxy-11Alpha-Methoxyurs-12-En-3-One
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL1783829 | |
| PubChem: | 44235900 | |
| IUPAC: | (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14S,14aR,14bS)-13-hydroxy-4-(hydroxymethyl)-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one | |
| Standard InChI: | InChI=1S/C31H50O4/c1-18-9-12-27(3)15-16-30(6)23(22(27)19(18)2)24(34)25(35-8)26-28(4)13-11-21(33)29(5,17-32)20(28)10-14-31(26,30)7/h18-20,22,25-26,32,34H,9-17H2,1-8H3/t18-,19+,20-,22+,25-,26-,27-,28+,29+,30-,31-/m1/s1 | |
| Standard InChI Key: | YPWRVIJLRQKSJU-MMACHFKXSA-N | |
| SMILES: | CO[C@@H]1C(=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CCC(=O)[C@@]([C@@H]1CC2)(C)CO)C)C)O | |
Molecular propeties
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| AlogP: | 6.72 | |
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| Hydrogen bonds acceptors: | 4 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 2 | |
| Number of rings: | 5 | |
| Molecular Weight: | 486.37 | |
| Topological polar surface area: | 66.8 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.935 | |
| Number of carbons: | 31 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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