Summary

IMPPAT Phytochemical identifier: IMPHY010302

Phytochemical name: Arctignan A

Synonymous chemical names:
arctignan a

External chemical identifiers:
CID:73425485, FDASRS:I4VE1O81QJ

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Chemical structure information

SMILES:
COc1cc(ccc1OC(C(c1ccc(c(c1)OC)O)O)CO)C[C@H]1C(=O)OC[C@@H]1Cc1ccc(c(c1)OC)O

InChI:
InChI=1S/C30H34O10/c1-36-25-12-17(4-7-22(25)32)10-20-16-39-30(35)21(20)11-18-5-9-24(27(13-18)38-3)40-28(15-31)29(34)19-6-8-23(33)26(14-19)37-2/h4-9,12-14,20-21,28-29,31-34H,10-11,15-16H2,1-3H3/t20-,21+,28?,29?/m0/s1

InChIKey:
OPORLFDQDFWPDD-KWCNVUSUSA-N

DeepSMILES:
COcccccc6OCCcccccc6)OC)))O)))))O))CO)))))))C[C@H]C=O)OC[C@@H]5Ccccccc6)OC)))O

Functional groups:
CO, COC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC(Cc2ccccc2)C1Cc1ccc(OCCc2ccccc2)cc1

Scaffold Graph/Node level:
OC1OCC(CC2CCCCC2)C1CC1CCC(OCCC2CCCCC2)CC1

Scaffold Graph level:
CC1CCC(CC2CCCCC2)C1CC1CCC(CCCC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Furanoid lignans

ClassyFire Subclass: Tetrahydrofuran lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Dibenzylbutyrolactone lignans, Neolignans

NP-Likeness score: 1.336

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Chemical structure download