Isoneorautenol
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL1098729 | |
| PubChem: | 821442 | |
| IUPAC: | (1R,13R)-7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,5,9,14(19),15,17-heptaen-17-ol | |
| Standard InChI: | InChI=1S/C20H18O4/c1-20(2)6-5-11-7-14-15-10-22-17-8-12(21)3-4-13(17)19(15)23-18(14)9-16(11)24-20/h3-9,15,19,21H,10H2,1-2H3/t15-,19-/m0/s1 | |
| Standard InChI Key: | WTKJOOHYNMPGLE-KXBFYZLASA-N | |
| SMILES: | Oc1ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1cc1c(c2)OC(C=C1)(C)C | |
Molecular propeties
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| AlogP: | 4.19 | |
|---|---|---|
| Hydrogen bonds acceptors: | 4 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 0 | |
| Number of rings: | 5 | |
| Molecular Weight: | 322.12 | |
| Topological polar surface area: | 47.9 | |
| Number of aromatic rings: | 2 | |
| Fsp3: | 0.3 | |
| Number of carbons: | 20 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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