Summary

IMPPAT Phytochemical identifier: IMPHY014898

Phytochemical name: (2S,3R)-Astilbin; NSC 245342

Synonymous chemical names:
dihydrokaempferol 3-rhamnoside

External chemical identifiers:
CID:12309470, SureChEMBL:SCHEMBL13360568

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Chemical structure information

SMILES:
Oc1ccc(cc1)C1Oc2cc(O)cc(c2C(=O)C1OC1OC(C)C(C(C1O)O)O)O

InChI:
InChI=1S/C21H22O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-25,27-28H,1H3

InChIKey:
VQUPQWGKORWZII-UHFFFAOYSA-N

DeepSMILES:
Occcccc6))COcccO)ccc6C=O)C%10OCOCC)CCC6O))O))O)))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2OC(c2ccccc2)C1OC1CCCCO1

Scaffold Graph/Node level:
OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1

Scaffold Graph level:
CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1

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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: Dihydroflavonols

NP-Likeness score: 2.422

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Chemical structure download