Summary

IMPPAT Phytochemical identifier: IMPHY001085

Phytochemical name: Macelignan

Synonymous chemical names:
macelignan

External chemical identifiers:
CID:10404245, ChEMBL:CHEMBL254071, ChEBI:94153, ZINC:ZINC000013108863, FDASRS:8PP3614Z43, SureChEMBL:SCHEMBL1783132, MolPort-020-005-700

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Chemical structure information

SMILES:
COc1cc(ccc1O)C[C@@H]([C@@H](Cc1ccc2c(c1)OCO2)C)C

InChI:
InChI=1S/C20H24O4/c1-13(8-15-4-6-17(21)19(10-15)22-3)14(2)9-16-5-7-18-20(11-16)24-12-23-18/h4-7,10-11,13-14,21H,8-9,12H2,1-3H3/t13-,14+/m0/s1

InChIKey:
QDDILOVMGWUNGD-UONOGXRCSA-N

DeepSMILES:
COcccccc6O))))C[C@@H][C@@H]Ccccccc6)OCO5)))))))))C))C

Functional groups:
c1cOCO1, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CCCCc2ccc3c(c2)OCO3)cc1

Scaffold Graph/Node level:
C1CCC(CCCCC2CCC3OCOC3C2)CC1

Scaffold Graph level:
C1CCC(CCCCC2CCC3CCCC3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Dibenzylbutane lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Dibenzylbutane lignans

NP-Likeness score: 0.64

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Chemical structure download