Summary

IMPPAT Phytochemical identifier: IMPHY002007

Phytochemical name: Astilbin

Synonymous chemical names:
astilbin, taxifolin 3-o-rhamnoside

External chemical identifiers:
CID:119258, ChEMBL:CHEMBL486017, ChEBI:38200, ZINC:ZINC000031156118, MolPort-001-740-537

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Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)O[C@@H]([C@H](C2=O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O

InChI:
InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20-,21-/m0/s1

InChIKey:
ZROGCCBNZBKLEL-MPRHSVQHSA-N

DeepSMILES:
OcccO)ccc6)O[C@@H][C@H]C6=O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))cccccc6)O))O

Functional groups:
CO, CO[C@H](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: 2.509

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Chemical structure download