2-(3,4-Dihydroxyphenyl)-5-Hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyloxan-2-Yl]Oxymethyl]Oxan-2-Yl]Oxychromen-4-One
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL1714943 | |
| PubChem: | 10461109 | |
| IUPAC: | 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one | |
| Standard InChI: | InChI=1S/C27H30O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-7,9,18,20-30,32-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1 | |
| Standard InChI Key: | MGYBYJXAXUBTQF-FOBVWLSUSA-N | |
| SMILES: | O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)O | |
Molecular propeties
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| AlogP: | -1.39 | |
|---|---|---|
| Hydrogen bonds acceptors: | 15 | |
| Hydrogen bonds donors: | 9 | |
| Rotatable bonds: | 6 | |
| Number of rings: | 5 | |
| Molecular Weight: | 594.16 | |
| Topological polar surface area: | 245 | |
| Number of aromatic rings: | 3 | |
| Fsp3: | 0.444 | |
| Number of carbons: | 27 | |