Lupenyl Acetate
Representations & DB's id
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| ChEBI: | CHEBI:69744 | |
|---|---|---|
| ChEMBL: | CHEMBL453802 | |
| PubChem: | 92157 | |
| IUPAC: | [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate | |
| Standard InChI: | InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)23(27(22)29)10-11-25-30(7)16-14-26(34-21(3)33)28(4,5)24(30)13-17-32(25,31)9/h22-27H,1,10-19H2,2-9H3/t22-,23+,24-,25+,26-,27+,29+,30-,31+,32+/m0/s1 | |
| Standard InChI Key: | ODSSDTBFHAYYMD-YOJQYFTNSA-N | |
| SMILES: | CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C)C)C | |
Molecular propeties
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| AlogP: | 8.6 | |
|---|---|---|
| Hydrogen bonds acceptors: | 2 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 2 | |
| Number of rings: | 5 | |
| Molecular Weight: | 468.4 | |
| Topological polar surface area: | 26.3 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.906 | |
| Number of carbons: | 32 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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