Summary

IMPPAT Phytochemical identifier: IMPHY011743

Phytochemical name: Acacetin-7-O-beta-D-galactopyranoside

Synonymous chemical names:
7-o-beta-d-galactopyranoside-acacetin, acacetin-7-o-beta-d-galactopyranoside

External chemical identifiers:
CID:5480899, ChEMBL:CHEMBL487994, ChEBI:65361, ZINC:ZINC000045495510, SureChEMBL:SCHEMBL4801909

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)OC)[C@@H]([C@H]([C@H]1O)O)O

InChI:
InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)15-8-14(25)18-13(24)6-12(7-16(18)31-15)30-22-21(28)20(27)19(26)17(9-23)32-22/h2-8,17,19-24,26-28H,9H2,1H3/t17-,19+,20+,21-,22-/m1/s1

InChIKey:
NLZCOTZRUWYPTP-WHCFWRGISA-N

DeepSMILES:
OC[C@H]O[C@@H]OcccO)ccc6)occc6=O)))cccccc6))OC))))))))))))))[C@@H][C@H][C@H]6O))O))O

Functional groups:
CO, c=O, cO, cOC, cO[C@@H](C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12

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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: 1.738

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Chemical structure download