Summary

IMPPAT Phytochemical identifier: IMPHY001239

Phytochemical name: Shinpterocarpin

Synonymous chemical names:
shinpterocarpin

External chemical identifiers:
CID:10336244, ChEMBL:CHEMBL591773, FDASRS:QNW54SFH39

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Chemical structure information

SMILES:
Oc1ccc2c(c1)O[C@@H]1[C@H]2COc2c1ccc1c2C=CC(O1)(C)C

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

InChIKey:
QGPHRCQDTPCIQI-KXBFYZLASA-N

DeepSMILES:
Occcccc6)O[C@@H][C@H]5COcc6cccc6C=CCO6)C)C

Functional groups:
cC=CC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=Cc2c(ccc3c2OCC2c4ccccc4OC32)OC1

Scaffold Graph/Node level:
C1CCC2C(C1)OC1C2COC2C3CCCOC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CC21

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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: 2.917

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Chemical structure download