Summary

IMPPAT Phytochemical identifier: IMPHY007768

Phytochemical name: Cerberalignan L

Synonymous chemical names:
cerberalignan l

External chemical identifiers:
CID:101831583

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Chemical structure information

SMILES:
OC[C@@H]1Cc2cc(OC)c(cc2[C@@H]([C@H]1CO)c1cc(OC)c(c(c1)c1cc(cc(c1O)OC)[C@H]1OC[C@]([C@@H]1CO)(O)c1ccc(c(c1)OC)O)O)O

InChI:
InChI=1S/C39H44O13/c1-48-31-10-19-7-22(15-40)27(16-41)35(24(19)14-30(31)44)20-8-25(36(45)33(11-20)50-3)26-9-21(12-34(51-4)37(26)46)38-28(17-42)39(47,18-52-38)23-5-6-29(43)32(13-23)49-2/h5-6,8-14,22,27-28,35,38,40-47H,7,15-18H2,1-4H3/t22-,27-,28+,35-,38+,39-/m0/s1

InChIKey:
AGPXZLYNVBYGTK-GKJAATHNSA-N

DeepSMILES:
OC[C@@H]CcccOC))ccc6[C@@H][C@H]%10CO)))cccOC))ccc6)cccccc6O))OC))))[C@H]OC[C@][C@@H]5CO)))O)cccccc6)OC)))O)))))))))))))O))))))))O

Functional groups:
CO, COC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2COC(c3cccc(-c4cccc(C5CCCc6ccccc65)c4)c3)C2)cc1

Scaffold Graph/Node level:
C1CCC(C2COC(C3CCCC(C4CCCC(C5CCCC6CCCCC65)C4)C3)C2)CC1

Scaffold Graph level:
C1CCC(C2CCC(C3CCCC(C4CCCC(C5CCCC6CCCCC65)C4)C3)C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Aryltetralin lignans

ClassyFire Subclass: 9,9p-dihydroxyaryltetralin lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Arylnaphthalene and aryltetralin lignans, Neolignans

NP-Likeness score: 1.449

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Chemical structure download