Summary

IMPPAT Phytochemical identifier: IMPHY001113

Phytochemical name: 3,5,7-trihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(2,4,5-trihydroxyphenyl)chromen-4-one

Synonymous chemical names:
shamimin

External chemical identifiers:
CID:10435271, ZINC:ZINC000038851436

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Chemical structure information

SMILES:
OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)c(c(o2)c1cc(O)c(cc1O)O)O

InChI:
InChI=1S/C21H20O13/c22-4-11-14(27)17(30)19(32)21(34-11)12-9(26)3-10-13(15(12)28)16(29)18(31)20(33-10)5-1-7(24)8(25)2-6(5)23/h1-3,11,14,17,19,21-28,30-32H,4H2/t11-,14-,17+,19-,21+/m1/s1

InChIKey:
YHQOEBIHPWOMKE-DSTJRUDUSA-N

DeepSMILES:
OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cccc6O))c=O)cco6)cccO)ccc6O)))O))))))O

Functional groups:
CO, COC, c=O, cO, 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: Flavonols

NP-Likeness score: 2.121

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Chemical structure download