5,12-Dibromo-schizandrin
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL3237309 | |
| PubChem: | 3001666 | |
| IUPAC: | (9S,10S)-6,13-dibromo-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-9-ol | |
| Standard InChI: | InChI=1S/C24H30Br2O7/c1-11-9-12-14(18(28-3)22(32-7)20(30-5)16(12)25)15-13(10-24(11,2)27)17(26)21(31-6)23(33-8)19(15)29-4/h11,27H,9-10H2,1-8H3/t11-,24-/m0/s1 | |
| Standard InChI Key: | KMTKKULOWMDTND-BUBHHJDNSA-N | |
| SMILES: | COc1c(OC)c2c3c(C[C@@H]([C@@](Cc2c(c1OC)Br)(C)O)C)c(Br)c(c(c3OC)OC)OC | |
Molecular propeties
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| AlogP: | 5.42 | |
|---|---|---|
| Hydrogen bonds acceptors: | 7 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 6 | |
| Number of rings: | 3 | |
| Molecular Weight: | 588.04 | |
| Topological polar surface area: | 75.6 | |
| Number of aromatic rings: | 2 | |
| Fsp3: | 0.5 | |
| Number of carbons: | 24 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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