Summary

IMPPAT Phytochemical identifier: IMPHY013057

Phytochemical name: Calopocarpin

Synonymous chemical names:
calopocarpin

External chemical identifiers:
CID:11709595, ChEMBL:CHEMBL1096407, ZINC:ZINC000015115178, MolPort-005-945-433

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Chemical structure information

SMILES:
CC(=CCc1cc2c(cc1O)OC[C@@H]1[C@H]2Oc2c1ccc(c2)O)C

InChI:
InChI=1S/C20H20O4/c1-11(2)3-4-12-7-15-18(9-17(12)22)23-10-16-14-6-5-13(21)8-19(14)24-20(15)16/h3,5-9,16,20-22H,4,10H2,1-2H3/t16-,20-/m0/s1

InChIKey:
CYXCYFYWIZXENQ-JXFKEZNVSA-N

DeepSMILES:
CC=CCcccccc6O)))OC[C@@H][C@H]6Occ5cccc6)O)))))))))))))))))C

Functional groups:
CC=C(C)C, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)OC1c3ccccc3OCC21

Scaffold Graph/Node level:
C1CCC2C(C1)OC1C3CCCCC3OCC21

Scaffold Graph level:
C1CCC2C(C1)CC1C3CCCCC3CCC21

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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: 2.657

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Chemical structure download