Summary

IMPPAT Phytochemical identifier: IMPHY001459

Phytochemical name: 3-Acetyl-7-O-methylaromadendrin

Synonymous chemical names:
7-o-methylaromadendrin

External chemical identifiers:
CID:15139424, ZINC:ZINC000014728243

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Chemical structure information

SMILES:
COc1cc2O[C@H](c3ccc(cc3)O)[C@H](C(=O)c2c(c1)O)OC(=O)C

InChI:
InChI=1S/C18H16O7/c1-9(19)24-18-16(22)15-13(21)7-12(23-2)8-14(15)25-17(18)10-3-5-11(20)6-4-10/h3-8,17-18,20-21H,1-2H3/t17-,18+/m1/s1

InChIKey:
MXFVIYRBYOWKKJ-MSOLQXFVSA-N

DeepSMILES:
COcccO[C@H]cccccc6))O)))))[C@H]C=O)c6cc%10)O))))OC=O)C

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: O-methylated flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Dihydroflavonols

NP-Likeness score: 1.98

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Chemical structure download