Summary

IMPPAT Phytochemical identifier: IMPHY005708

Phytochemical name: 3-[6-[[3,5-Dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one

Synonymous chemical names:
xanthorhamnin

External chemical identifiers:
CID:56995003

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Chemical structure information

SMILES:
COc1cc(O)c2c(c1)oc(c(c2=O)OC1OC(COC2OC(C)C(C(C2O)OC2OC(C)C(C(C2O)O)O)O)C(C(C1O)O)O)c1ccc(c(c1)O)O

InChI:
InChI=1S/C34H42O20/c1-10-20(38)24(42)26(44)33(50-10)53-30-21(39)11(2)49-32(28(30)46)48-9-18-22(40)25(43)27(45)34(52-18)54-31-23(41)19-16(37)7-13(47-3)8-17(19)51-29(31)12-4-5-14(35)15(36)6-12/h4-8,10-11,18,20-22,24-28,30,32-40,42-46H,9H2,1-3H3

InChIKey:
NMGVHLDIHNFGQB-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6)occc6=O))OCOCCOCOCC)CCC6O))OCOCC)CCC6O))O))O)))))))O)))))))CCC6O))O))O)))))))cccccc6)O))O

Functional groups:
CO, COC(C)OC, c=O, cO, cOC, cOC(C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(OC2CCCC(COC3CC(OC4CCCCO4)CCO3)O2)c(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCC(COC2CC(OC3CCCCO3)CCO2)O1

Scaffold Graph level:
CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCC(CC3CCCCC3)C2)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: Flavonols

NP-Likeness score: 1.768

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Chemical structure download