Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008265

Phytochemical name: (S)-4-Methoxydalbergione

Synonymous chemical names:
dalbergenone, (s)-4- methoxydalbergione, Dalbergenone, (s)-4-methoxydalbergione

External chemical identifiers:
CID:CID_10400054, ChEMBL:CHEMBL255297

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Chemical structure information

SMILES:
COC1=CC(=O)C(=CC1=O)[C@H](c1ccccc1)C=C

InChI:
InChI=1S/C16H14O3/c1-3-12(11-7-5-4-6-8-11)13-9-15(18)16(19-2)10-14(13)17/h3-10,12H,1H2,2H3/t12-/m0/s1

InChIKey:
RGSUZUQISVAJJF-LBPRGKRZSA-N

DeepSMILES:
COC=CC=O)C=CC6=O)))[C@H]cccccc6))))))C=C

Functional groups:
COC1=CC(=O)C(C)=CC1=O, C=CC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)C(Cc2ccccc2)=C1

Scaffold Graph/Node level:
OC1CCC(O)C(CC2CCCCC2)C1

Scaffold Graph level:
CC1CCC(C)C(CC2CCCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Neoflavonoids

ClassyFire Subclass: Dalbergiones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Open-chained neoflavonoids

NP-Likeness score: 1.546

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Chemical structure download