Summary

IMPPAT Phytochemical identifier: IMPHY013280

Phytochemical name: Unanisoflavan

Synonymous chemical names:
unanisoflavan

External chemical identifiers:
CID:15838234

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Chemical structure information

SMILES:
C=CC(c1cc(C2COc3c(C2)ccc(c3)O)c(c(c1OC)O)OC)(C)C

InChI:
InChI=1S/C22H26O5/c1-6-22(2,3)17-11-16(20(25-4)19(24)21(17)26-5)14-9-13-7-8-15(23)10-18(13)27-12-14/h6-8,10-11,14,23-24H,1,9,12H2,2-5H3

InChIKey:
VNLILVLACYXYJO-UHFFFAOYSA-N

DeepSMILES:
C=CCcccCCOccC6)cccc6)O)))))))))ccc6OC)))O))OC))))))C)C

Functional groups:
C=CC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2COc3ccccc3C2)cc1

Scaffold Graph/Node level:
C1CCC(C2COC3CCCCC3C2)CC1

Scaffold Graph level:
C1CCC(C2CCC3CCCCC3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: O-methylated isoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Pterocarpan

NP-Likeness score: 1.721

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Chemical structure download