Summary

IMPPAT Phytochemical identifier: IMPHY014166

Phytochemical name: Alpinumisoflavone dimethyl ether

Synonymous chemical names:
alpinumisoflavone dimethyl ether

External chemical identifiers:
CID:10384155, ZINC:ZINC000002578057

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Chemical structure information

SMILES:
COc1c2C=CC(Oc2cc2c1c(=O)c(co2)c1ccc(cc1)OC)(C)C

InChI:
InChI=1S/C22H20O5/c1-22(2)10-9-15-17(27-22)11-18-19(21(15)25-4)20(23)16(12-26-18)13-5-7-14(24-3)8-6-13/h5-12H,1-4H3

InChIKey:
WRINUBCCCQLTPU-UHFFFAOYSA-N

DeepSMILES:
COccC=CCOc6ccc%10c=O)cco6))cccccc6))OC)))))))))))))C)C

Functional groups:
c=O, cC=CC, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2cc3c(cc12)C=CCO3

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CC3OCCCC3CC21

Scaffold Graph level:
CC1C(C2CCCCC2)CCC2CC3CCCCC3CC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.773

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Chemical structure download