3Beta,27-Dihydroxy-12-Ursen-28-Oic Acid
Representations & DB's id
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| ChEBI: | None | |
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| ChEMBL: | CHEMBL524080 | |
| PubChem: | 44583858 | |
| IUPAC: | (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-(hydroxymethyl)-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid | |
| Standard InChI: | InChI=1S/C30H48O4/c1-18-9-14-29(25(33)34)15-16-30(17-31)20(24(29)19(18)2)7-8-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,30)6/h7,18-19,21-24,31-32H,8-17H2,1-6H3,(H,33,34)/t18-,19+,21+,22-,23+,24+,27+,28-,29+,30+/m1/s1 | |
| Standard InChI Key: | YBQHMGFOAOJZCG-PDGODTHUSA-N | |
| SMILES: | OC[C@@]12CC[C@@]3([C@H](C1=CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)[C@@H](C)[C@@H](CC3)C)C(=O)O | |
Molecular propeties
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| AlogP: | 6.06 | |
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| Hydrogen bonds acceptors: | 3 | |
| Hydrogen bonds donors: | 3 | |
| Rotatable bonds: | 2 | |
| Number of rings: | 5 | |
| Molecular Weight: | 472.36 | |
| Topological polar surface area: | 77.8 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.9 | |
| Number of carbons: | 30 | |
Plant sources
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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