Summary

IMPPAT Phytochemical identifier: IMPHY008064

Phytochemical name: Hemileiocarpin

Synonymous chemical names:
hemileiocarpin

External chemical identifiers:
CID:629440

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Chemical structure information

SMILES:
COc1ccc2c(c1)OC1C2COc2c1ccc1c2C=CC(O1)(C)C

InChI:
InChI=1S/C21H20O4/c1-21(2)9-8-14-17(25-21)7-6-15-19(14)23-11-16-13-5-4-12(22-3)10-18(13)24-20(15)16/h4-10,16,20H,11H2,1-3H3

InChIKey:
LQTXWAQTXRQFQG-UHFFFAOYSA-N

DeepSMILES:
COcccccc6)OCC5COcc6cccc6C=CCO6)C)C

Functional groups:
cC=CC, 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: 2.46

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Chemical structure download