Summary

IMPPAT Phytochemical identifier: IMPHY008326

Phytochemical name: Herpetetradione

Synonymous chemical names:
herpetetradione

External chemical identifiers:
CID:90477748

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Chemical structure information

SMILES:
OCC(C(=O)c1ccc(c(c1)OC)O)c1cc(cc(c1O)OC)C1OCC2C1COC2c1cc(OC)c(c(c1)C(C(=O)c1ccc(c(c1)OC)O)CO)O

InChI:
InChI=1S/C40H42O14/c1-49-31-11-19(5-7-29(31)43)35(45)25(15-41)23-9-21(13-33(51-3)37(23)47)39-27-17-54-40(28(27)18-53-39)22-10-24(38(48)34(14-22)52-4)26(16-42)36(46)20-6-8-30(44)32(12-20)50-2/h5-14,25-28,39-44,47-48H,15-18H2,1-4H3

InChIKey:
WNORFEQLNXMMPP-UHFFFAOYSA-N

DeepSMILES:
OCCC=O)cccccc6)OC)))O))))))cccccc6O))OC))))COCCC5COC5cccOC))ccc6)CC=O)cccccc6)OC)))O))))))CO))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(Cc1cccc(C2OCC3C(c4cccc(CC(=O)c5ccccc5)c4)OCC23)c1)c1ccccc1

Scaffold Graph/Node level:
OC(CC1CCCC(C2OCC3C2COC3C2CCCC(CC(O)C3CCCCC3)C2)C1)C1CCCCC1

Scaffold Graph level:
CC(CC1CCCC(C2CCC3C(C4CCCC(CC(C)C5CCCCC5)C4)CCC23)C1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Furanoid lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Furofuranoid lignans, Neolignans

NP-Likeness score: 0.643

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Chemical structure download