Summary

IMPPAT Phytochemical identifier: IMPHY014404

Phytochemical name: 6-beta-D-Glucopyranosyl-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-4H-1-benzopyran-4-one

Synonymous chemical names:
pilloin 6-c-β-d-glucoside

External chemical identifiers:
CID:44258386

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Chemical structure information

SMILES:
OCC1O[C@H](C([C@H]([C@@H]1O)O)O)c1c(OC)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)OC

InChI:
InChI=1S/C23H24O11/c1-31-12-4-3-9(5-10(12)25)13-6-11(26)17-15(33-13)7-14(32-2)18(20(17)28)23-22(30)21(29)19(27)16(8-24)34-23/h3-7,16,19,21-25,27-30H,8H2,1-2H3/t16?,19-,21+,22?,23+/m1/s1

InChIKey:
AADKXIMJEZKHCG-CBIHESCMSA-N

DeepSMILES:
OCCO[C@H]C[C@H][C@@H]6O))O))O))ccOC))cccc6O))c=O)cco6)cccccc6)O))OC

Functional groups:
CO, COC, c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccc(C3CCCCO3)cc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCC(C3CCCCO3)CC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCC(C3CCCCC3)CC12

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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: 1.796

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Chemical structure download