Summary

IMPPAT Phytochemical identifier: IMPHY006121

Phytochemical name: Alpinumisoflavone

Synonymous chemical names:
alpinum, alpinum isoflavone, alpinumisoflavone

External chemical identifiers:
CID:5490139, ChEMBL:CHEMBL238628, ChEBI:69746, ZINC:ZINC000014417338, FDASRS:6Q33HOF94Z, SureChEMBL:SCHEMBL571695, MolPort-003-804-185

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Chemical structure information

SMILES:
Oc1ccc(cc1)c1coc2c(c1=O)c(O)c1c(c2)OC(C=C1)(C)C

InChI:
InChI=1S/C20H16O5/c1-20(2)8-7-13-15(25-20)9-16-17(18(13)22)19(23)14(10-24-16)11-3-5-12(21)6-4-11/h3-10,21-22H,1-2H3

InChIKey:
RQAMSFTXEFSBPK-UHFFFAOYSA-N

DeepSMILES:
Occcccc6))ccoccc6=O))cO)ccc6)OCC=C6))C)C

Functional groups:
c=O, cC=CC, cO, 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: Isoflavanones, Isoflavones

NP-Likeness score: 2.258

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Chemical structure download