Summary

IMPPAT Phytochemical identifier: IMPHY005410

Phytochemical name: Myricanone

Synonymous chemical names:
myricanone

External chemical identifiers:
CID:161748, ChEMBL:CHEMBL2152655, ChEBI:141540, ZINC:ZINC000005998679, SureChEMBL:SCHEMBL432252, MolPort-039-052-629

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Chemical structure information

SMILES:
COc1c2-c3cc(CCC(=O)CCCCc(c2)c(c1OC)O)ccc3O

InChI:
InChI=1S/C21H24O5/c1-25-20-17-12-14(19(24)21(20)26-2)5-3-4-6-15(22)9-7-13-8-10-18(23)16(17)11-13/h8,10-12,23-24H,3-7,9H2,1-2H3

InChIKey:
ZTSNTUQTNQSIDC-UHFFFAOYSA-N

DeepSMILES:
COcc-cccCCC=O)CCCCcc%13)cc%15OC)))O))))))))))ccc6O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCCc2cccc(c2)-c2cccc(c2)CC1

Scaffold Graph/Node level:
OC1CCCCC2CCCC(C2)C2CCCC(CC1)C2

Scaffold Graph level:
CC1CCCCC2CCCC(C2)C2CCCC(CC1)C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Diarylheptanoids

ClassyFire Subclass: Cyclic diarylheptanoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Diarylheptanoids

NP Classifier Class: Biaryl type diarylheptanoids

NP-Likeness score: 1.586

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Chemical structure download