Cypellocarpin B
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL520205 | |
| PubChem: | 10506563 | |
| IUPAC: | [(2R,3S,4S,5R,6S)-6-[(2,5-dihydroxy-2-methyl-4-oxo-3H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate | |
| Standard InChI: | InChI=1S/C26H34O12/c1-25(2,33)13-6-4-12(5-7-13)23(32)35-11-18-20(29)21(30)22(31)24(37-18)36-14-8-15(27)19-16(28)10-26(3,34)38-17(19)9-14/h4,8-9,13,18,20-22,24,27,29-31,33-34H,5-7,10-11H2,1-3H3/t13-,18+,20+,21-,22+,24+,26?/m0/s1 | |
| Standard InChI Key: | BNOXWGIIFHBMQJ-UOCJQAADSA-N | |
| SMILES: | O[C@H]1[C@H](O)[C@@H](COC(=O)C2=CC[C@@H](CC2)C(O)(C)C)O[C@H]([C@@H]1O)Oc1cc(O)c2c(c1)OC(CC2=O)(C)O | |
Molecular propeties
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| AlogP: | 0.29 | |
|---|---|---|
| Hydrogen bonds acceptors: | 12 | |
| Hydrogen bonds donors: | 6 | |
| Rotatable bonds: | 6 | |
| Number of rings: | 4 | |
| Molecular Weight: | 538.21 | |
| Topological polar surface area: | 192 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.615 | |
| Number of carbons: | 26 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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