Summary

IMPPAT Phytochemical identifier: IMPHY003246

Phytochemical name: Phyllanthin

Synonymous chemical names:
phyllanthin

External chemical identifiers:
CID:358901, ChEMBL:CHEMBL1253999, ChEBI:8177, ZINC:ZINC000004098857, FDASRS:75O1TFF47Z, MolPort-035-706-045

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Chemical structure information

SMILES:
COC[C@H]([C@H](Cc1ccc(c(c1)OC)OC)COC)Cc1ccc(c(c1)OC)OC

InChI:
InChI=1S/C24H34O6/c1-25-15-19(11-17-7-9-21(27-3)23(13-17)29-5)20(16-26-2)12-18-8-10-22(28-4)24(14-18)30-6/h7-10,13-14,19-20H,11-12,15-16H2,1-6H3/t19-,20-/m1/s1

InChIKey:
KFLQGJQSLUYUBF-WOJBJXKFSA-N

DeepSMILES:
COC[C@H][C@H]Ccccccc6)OC)))OC)))))))COC))))Ccccccc6)OC)))OC

Functional groups:
COC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CCCCc2ccccc2)cc1

Scaffold Graph/Node level:
C1CCC(CCCCC2CCCCC2)CC1

Scaffold Graph level:
C1CCC(CCCCC2CCCCC2)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: 0.338

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Chemical structure download