Summary

IMPPAT Phytochemical identifier: IMPHY006998

Phytochemical name: Cleistanthin C

Synonymous chemical names:
cleistanthin c

External chemical identifiers:
CID:86583367, ChEBI:84408, ZINC:ZINC000223075820

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2c3COC(=O)c3c(c3c2cc(OC)c(c3)OC)c2ccc3c(c2)OCO3)[C@@H]([C@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1OC)OC)O)O)O

InChI:
InChI=1S/C34H38O16/c1-40-20-8-15-16(9-21(20)41-2)28(17-11-44-32(39)25(17)24(15)14-5-6-19-22(7-14)47-13-46-19)49-33-27(38)26(37)30(23(10-35)48-33)50-34-31(43-4)29(42-3)18(36)12-45-34/h5-9,18,23,26-27,29-31,33-38H,10-13H2,1-4H3/t18-,23-,26-,27-,29+,30-,31-,33+,34+/m1/s1

InChIKey:
SOUKMFVXMWFSFB-ZQJLHNCHSA-N

DeepSMILES:
OC[C@H]O[C@@H]OccCOC=O)c5ccc9ccOC))cc6)OC)))))))cccccc6)OCO5))))))))))))))))[C@@H][C@H][C@@H]6O[C@@H]OC[C@H][C@@H][C@H]6OC)))OC)))O)))))))O))O

Functional groups:
CO, COC, CO[C@H](C)OC, c1cOCO1, cC(=O)OC, cOC, cO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCc2c1c(-c1ccc3c(c1)OCO3)c1ccccc1c2OC1CCC(OC2CCCCO2)CO1

Scaffold Graph/Node level:
OC1OCC2C(OC3CCC(OC4CCCCO4)CO3)C3CCCCC3C(C3CCC4OCOC4C3)C12

Scaffold Graph level:
CC1CCC2C(CC3CCC(CC4CCCCC4)CC3)C3CCCCC3C(C3CCC4CCCC4C3)C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Lignan glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Arylnaphthalene and aryltetralin lignans

NP-Likeness score: 1.572

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Chemical structure download