Summary

IMPPAT Phytochemical identifier: IMPHY006749

Phytochemical name: 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-[4-hydroxy-6-methyl-5-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]chromen-4-one

Synonymous chemical names:
maysin

External chemical identifiers:
CID:70698181, ChEBI:70206, ZINC:ZINC000096086335, FDASRS:01O8RT377Y

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Chemical structure information

SMILES:
C[C@@H]1O[C@@H]([C@H]([C@@H](C1=O)O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O

InChI:
InChI=1S/C27H28O14/c1-8-20(33)23(36)26(41-27-24(37)22(35)19(32)9(2)39-27)25(38-8)18-14(31)7-16-17(21(18)34)13(30)6-15(40-16)10-3-4-11(28)12(29)5-10/h3-9,19,22-29,31-32,34-37H,1-2H3/t8-,9+,19+,22-,23+,24-,25+,26-,27+/m0/s1

InChIKey:
GKLSYIMLZDYQBJ-CGOKOBCESA-N

DeepSMILES:
C[C@@H]O[C@@H][C@H][C@@H]C6=O))O))O[C@H]O[C@H]C)[C@H][C@@H][C@@H]6O))O))O)))))))ccO)cccc6O))c=O)cco6)cccccc6)O))O

Functional groups:
CC(C)=O, CO, COC, CO[C@H](C)OC, c=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1COC(c2ccc3oc(-c4ccccc4)cc(=O)c3c2)C(OC2CCCCO2)C1

Scaffold Graph/Node level:
OC1COC(C2CCC3OC(C4CCCCC4)CC(O)C3C2)C(OC2CCCCO2)C1

Scaffold Graph level:
CC1CCC(C2CCC3CC(C4CCCCC4)CC(C)C3C2)C(CC2CCCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.992

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Chemical structure download