Summary

IMPPAT Phytochemical identifier: IMPHY013873

Phytochemical name: 3-O-Acetylpinobanksin

Synonymous chemical names:
pinobanksin-3-acetate

External chemical identifiers:
CID:148556, ChEMBL:CHEMBL1094265, ChEBI:80490, ZINC:ZINC000005166457, SureChEMBL:SCHEMBL2438615, MolPort-035-705-960

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Chemical structure information

SMILES:
CC(=O)O[C@@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccccc1

InChI:
InChI=1S/C17H14O6/c1-9(18)22-17-15(21)14-12(20)7-11(19)8-13(14)23-16(17)10-5-3-2-4-6-10/h2-8,16-17,19-20H,1H3/t16-,17+/m1/s1

InChIKey:
BJYHZSNSMVEQEH-SJORKVTESA-N

DeepSMILES:
CC=O)O[C@@H][C@H]OccC6=O))cO)ccc6)O)))))))cccccc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2ccccc21

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Dihydroflavonols

NP-Likeness score: 2.148

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Chemical structure download