(2S)-7-[4,5-Dihydroxy-6-(Hydroxymethyl)-3-(3,4,5-Trihydroxy-6-Methyloxan-2-Yl)Oxyoxan-2-Yl]Oxy-5-Hydroxy-2-(4-Hydroxyphenyl)-2,3-Dihydrochromen-4-One
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL1970019 | |
| PubChem: | 5351463 | |
| IUPAC: | (2S)-7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one | |
| Standard InChI: | InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10?,16-,18?,20?,21?,22?,23?,24?,25?,26?,27?/m0/s1 | |
| Standard InChI Key: | DFPMSGMNTNDNHN-NPDMSNFISA-N | |
| SMILES: | OCC1OC(Oc2cc(O)c3c(c2)O[C@@H](CC3=O)c2ccc(cc2)O)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O | |
Molecular propeties
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| AlogP: | -1.17 | |
|---|---|---|
| Hydrogen bonds acceptors: | 14 | |
| Hydrogen bonds donors: | 8 | |
| Rotatable bonds: | 6 | |
| Number of rings: | 5 | |
| Molecular Weight: | 580.18 | |
| Topological polar surface area: | 225 | |
| Number of aromatic rings: | 2 | |
| Fsp3: | 0.519 | |
| Number of carbons: | 27 | |
Plant sources
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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