2Alpha,19Alpha-Dihydroxy-3-Oxo-12-Ursen-28-Oic Acid
Representations & DB's id
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| ChEBI: | CHEBI:65783 | |
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| ChEMBL: | CHEMBL459413 | |
| PubChem: | 637229 | |
| IUPAC: | (1R,2R,4aS,6aR,6aS,6bR,8aR,11R,12aR,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid | |
| Standard InChI: | InChI=1S/C30H46O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-22,31,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20+,21-,22-,26+,27-,28-,29-,30+/m1/s1 | |
| Standard InChI Key: | LJORXTIGOHMBOS-OTRVPSFMSA-N | |
| SMILES: | O[C@@H]1C[C@@]2(C)[C@H](C(C1=O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@H](C)CC1)C(=O)O)C | |
Molecular propeties
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| AlogP: | 5.38 | |
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| Hydrogen bonds acceptors: | 4 | |
| Hydrogen bonds donors: | 3 | |
| Rotatable bonds: | 1 | |
| Number of rings: | 5 | |
| Molecular Weight: | 486.33 | |
| Topological polar surface area: | 94.8 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.867 | |
| Number of carbons: | 30 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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