Summary

IMPPAT Phytochemical identifier: IMPHY007336

Phytochemical name: Phaseolin

Synonymous chemical names:
(-)-phaseollin, phaseolin, phaseollin

External chemical identifiers:
CID:91572, ChEMBL:CHEMBL448350, ZINC:ZINC000000899892, FDASRS:I7OEP19ZWL, SureChEMBL:SCHEMBL33736

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Chemical structure information

SMILES:
Oc1ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1ccc1c2C=CC(O1)(C)C

InChI:
InChI=1S/C20H18O4/c1-20(2)8-7-14-16(24-20)6-5-12-15-10-22-17-9-11(21)3-4-13(17)19(15)23-18(12)14/h3-9,15,19,21H,10H2,1-2H3/t15-,19-/m0/s1

InChIKey:
LWTDZKXXJRRKDG-KXBFYZLASA-N

DeepSMILES:
Occcccc6)OC[C@@H][C@H]6Occ5cccc6C=CCO6)C)C

Functional groups:
cC=CC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=Cc2c(ccc3c2OC2c4ccccc4OCC32)OC1

Scaffold Graph/Node level:
C1CCC2C(C1)OCC1C3CCC4OCCCC4C3OC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CC2C3CCCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Furanoisoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Pterocarpan

NP-Likeness score: 2.953

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Chemical structure download