Summary

IMPPAT Phytochemical identifier: IMPHY012337

Phytochemical name: Heterotropan

Synonymous chemical names:
acoradin, heterotropan

External chemical identifiers:
CID:126324

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Chemical structure information

SMILES:
COc1cc(OC)c(cc1C1C(C)C(C1c1cc(OC)c(cc1OC)OC)C)OC

InChI:
InChI=1S/C24H32O6/c1-13-14(2)24(16-10-20(28-6)22(30-8)12-18(16)26-4)23(13)15-9-19(27-5)21(29-7)11-17(15)25-3/h9-14,23-24H,1-8H3

InChIKey:
WCERJEZPIONOJU-UHFFFAOYSA-N

DeepSMILES:
COcccOC))ccc6CCC)CC4cccOC))ccc6OC))))OC)))))))C))))))OC

Functional groups:
cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CCC2c2ccccc2)cc1

Scaffold Graph/Node level:
C1CCC(C2CCC2C2CCCCC2)CC1

Scaffold Graph level:
C1CCC(C2CCC2C2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Cyclobutane lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Minor lignans, Neolignans

NP-Likeness score: 0.412

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Chemical structure download