Cypellocarpin A
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL486175 | |
| PubChem: | 10696653 | |
| IUPAC: | 3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxymethyl]oxan-2-yl]oxybenzoic acid | |
| Standard InChI: | InChI=1S/C23H30O12/c1-23(2,32)12-5-3-10(4-6-12)21(31)33-9-15-17(26)18(27)19(28)22(35-15)34-14-8-11(20(29)30)7-13(24)16(14)25/h3,7-8,12,15,17-19,22,24-28,32H,4-6,9H2,1-2H3,(H,29,30)/t12-,15+,17+,18-,19+,22+/m0/s1 | |
| Standard InChI Key: | QIYRQEHCCPTEPY-VJOHEAABSA-N | |
| SMILES: | O[C@@H]1[C@@H](COC(=O)C2=CC[C@@H](CC2)C(O)(C)C)O[C@H]([C@@H]([C@H]1O)O)Oc1cc(cc(c1O)O)C(=O)O | |
Molecular propeties
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| AlogP: | 0.02 | |
|---|---|---|
| Hydrogen bonds acceptors: | 11 | |
| Hydrogen bonds donors: | 7 | |
| Rotatable bonds: | 7 | |
| Number of rings: | 3 | |
| Molecular Weight: | 498.17 | |
| Topological polar surface area: | 203 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.565 | |
| Number of carbons: | 23 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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