2-((1S,6S)-3-Methyl-6-(Prop-1-En-2-Yl)Cyclohex-2-Enyl)-5-Pentylbenzene-1,3-Diol
Representations & DB's id
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| ChEBI: | None | |
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| ChEMBL: | CHEMBL3810140 | |
| PubChem: | 36688143 | |
| IUPAC: | 2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol | |
| Standard InChI: | InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18+/m1/s1 | |
| Standard InChI Key: | QHMBSVQNZZTUGM-MSOLQXFVSA-N | |
| SMILES: | CCCCCc1cc(O)c(c(c1)O)[C@H]1C=C(C)CC[C@@H]1C(=C)C | |
Molecular propeties
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| AlogP: | 5.85 | |
|---|---|---|
| Hydrogen bonds acceptors: | 2 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 6 | |
| Number of rings: | 2 | |
| Molecular Weight: | 314.22 | |
| Topological polar surface area: | 40.5 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.524 | |
| Number of carbons: | 21 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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