Obaberine
Representations & DB's id
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| ChEBI: | CHEBI:7712 | |
|---|---|---|
| ChEMBL: | CHEMBL464525 | |
| PubChem: | 100231 | |
| IUPAC: | (1R,14S)-6,20,21,25-tetramethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene | |
| Standard InChI: | InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)18-24-9-12-31(41-3)33(19-24)45-27-10-7-23(8-11-27)17-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30+/m1/s1 | |
| Standard InChI Key: | FBCXFKWMGIWMJQ-IHLOFXLRSA-N | |
| SMILES: | COc1cc2CCN([C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc(c1OC)OC)C | |
Molecular propeties
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| AlogP: | 7.16 | |
|---|---|---|
| Hydrogen bonds acceptors: | 8 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 4 | |
| Number of rings: | 8 | |
| Molecular Weight: | 622.3 | |
| Topological polar surface area: | 61.9 | |
| Number of aromatic rings: | 4 | |
| Fsp3: | 0.368 | |
| Number of carbons: | 38 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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