Summary

IMPPAT Phytochemical identifier: IMPHY002597

Phytochemical name: 6-[(2R,3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-1,3-benzodioxole

Synonymous chemical names:
niranthin

External chemical identifiers:
CID:13989915, ZINC:ZINC000015272057, MolPort-035-706-046

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Chemical structure information

SMILES:
COC[C@@H]([C@H](Cc1ccc(c(c1)OC)OC)COC)Cc1cc(OC)c2c(c1)OCO2

InChI:
InChI=1S/C24H32O7/c1-25-13-18(8-16-6-7-20(27-3)21(10-16)28-4)19(14-26-2)9-17-11-22(29-5)24-23(12-17)30-15-31-24/h6-7,10-12,18-19H,8-9,13-15H2,1-5H3/t18?,19-/m0/s1

InChIKey:
RCFGIEPQSDGMJJ-GGYWPGCISA-N

DeepSMILES:
COC[C@@H][C@H]Ccccccc6)OC)))OC)))))))COC))))CcccOC))ccc6)OCO5

Functional groups:
COC, c1cOCO1, 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: 0.622

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Chemical structure download