Cinobufagin-3-hemisuccinate
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL2069015 | |
| PubChem: | 11969464 | |
| IUPAC: | 4-[[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-4-oxobutanoic acid | |
| Standard InChI: | InChI=1S/C30H38O9/c1-16(31)37-26-25(17-4-8-23(34)36-15-17)29(3)13-11-20-21(30(29)27(26)39-30)6-5-18-14-19(10-12-28(18,20)2)38-24(35)9-7-22(32)33/h4,8,15,18-21,25-27H,5-7,9-14H2,1-3H3,(H,32,33)/t18-,19+,20+,21-,25+,26-,27-,28+,29-,30-/m1/s1 | |
| Standard InChI Key: | GFKJGXMLXPRSOS-PZEZGBRNSA-N | |
| SMILES: | O=C(O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3[C@@H]([C@@H]2c1ccc(=O)oc1)OC(=O)C)C)C)CCC(=O)O | |
Molecular propeties
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| AlogP: | 4.22 | |
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| Hydrogen bonds acceptors: | 8 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 6 | |
| Number of rings: | 6 | |
| Molecular Weight: | 542.25 | |
| Topological polar surface area: | 129 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.733 | |
| Number of carbons: | 30 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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