Summary

IMPPAT Phytochemical identifier: IMPHY014816

Phytochemical name: Arctignan E

Synonymous chemical names:
arctignan e

External chemical identifiers:
CID:73425494, FDASRS:98Y1GGN1XX

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Chemical structure information

SMILES:
COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2cc(OC)c3c(c2)[C@H](CO)[C@H](O3)c2ccc(c(c2)OC)O)cc(c1O)C(C(c1ccc(c(c1)OC)O)O)CO

InChI:
InChI=1S/C40H44O13/c1-48-32-15-22(5-7-30(32)43)36(45)28(17-41)26-11-21(13-34(50-3)37(26)46)10-25-24(19-52-40(25)47)9-20-12-27-29(18-42)38(53-39(27)35(14-20)51-4)23-6-8-31(44)33(16-23)49-2/h5-8,11-16,24-25,28-29,36,38,41-46H,9-10,17-19H2,1-4H3/t24-,25+,28?,29-,36?,38+/m0/s1

InChIKey:
BQAUNBCJFDCZFB-FGEPHIOBSA-N

DeepSMILES:
COcccC[C@H]C=O)OC[C@@H]5CcccOC))ccc6)[C@H]CO))[C@H]O5)cccccc6)OC)))O)))))))))))))))))))ccc6O))CCcccccc6)OC)))O)))))O))CO

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC(Cc2ccc3c(c2)CC(c2ccccc2)O3)C1Cc1cccc(CCc2ccccc2)c1

Scaffold Graph/Node level:
OC1OCC(CC2CCC3OC(C4CCCCC4)CC3C2)C1CC1CCCC(CCC2CCCCC2)C1

Scaffold Graph level:
CC1CCC(CC2CCC3CC(C4CCCCC4)CC3C2)C1CC1CCCC(CCC2CCCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: 2-arylbenzofuran flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Dibenzylbutyrolactone lignans, Neolignans

NP-Likeness score: 1.67

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Chemical structure download