Carnosaldehyde
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL2376099 | |
| PubChem: | 71712255 | |
| IUPAC: | (4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carbaldehyde | |
| Standard InChI: | InChI=1S/C20H28O3/c1-12(2)14-10-13-6-7-15-19(3,4)8-5-9-20(15,11-21)16(13)18(23)17(14)22/h10-12,15,22-23H,5-9H2,1-4H3/t15-,20+/m0/s1 | |
| Standard InChI Key: | RCVGXYUBWJMZTF-MGPUTAFESA-N | |
| SMILES: | O=C[C@@]12CCCC([C@@H]2CCc2c1c(O)c(c(c2)C(C)C)O)(C)C | |
Molecular propeties
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| AlogP: | 4.43 | |
|---|---|---|
| Hydrogen bonds acceptors: | 3 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 2 | |
| Number of rings: | 3 | |
| Molecular Weight: | 316.2 | |
| Topological polar surface area: | 57.5 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.65 | |
| Number of carbons: | 20 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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