Isocoronarin D
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL1099267 | |
| PubChem: | 46871816 | |
| IUPAC: | (3E,4R)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one | |
| Standard InChI: | InChI=1S/C20H30O3/c1-13-6-9-17-19(2,3)10-5-11-20(17,4)15(13)8-7-14-16(21)12-23-18(14)22/h7,15-17,21H,1,5-6,8-12H2,2-4H3/b14-7+/t15-,16-,17-,20+/m0/s1 | |
| Standard InChI Key: | WCYYIFXENZTEHA-HBSPNOSKSA-N | |
| SMILES: | C=C1CC[C@@H]2[C@]([C@H]1C/C=C/1[C@@H](O)COC1=O)(C)CCCC2(C)C | |
Molecular propeties
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| AlogP: | 4.02 | |
|---|---|---|
| Hydrogen bonds acceptors: | 3 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 2 | |
| Number of rings: | 3 | |
| Molecular Weight: | 318.22 | |
| Topological polar surface area: | 46.5 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.75 | |
| Number of carbons: | 20 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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