Summary

IMPPAT Phytochemical identifier: IMPHY010696

Phytochemical name: Cleistanthin D

Synonymous chemical names:
cleistanthin d

Chemical structure information

SMILES:
COC[C@H]1O[C@H]([C@@H]([C@H]1OC)OC)Oc1c2COC(=O)c2c(c2c1cc(OC)c(c2)OC)c1ccc2c(c1)OCO2

InChI:
InChI=1S/C29H30O11/c1-31-12-22-26(34-4)27(35-5)29(39-22)40-25-16-10-20(33-3)19(32-2)9-15(16)23(24-17(25)11-36-28(24)30)14-6-7-18-21(8-14)38-13-37-18/h6-10,22,26-27,29H,11-13H2,1-5H3/t22-,26+,27-,29+/m1/s1

InChIKey:
XKNYFHSUBJVWQX-YXPSQANSSA-N

DeepSMILES:
COC[C@H]O[C@H][C@@H][C@H]5OC)))OC)))OccCOC=O)c5ccc9ccOC))cc6)OC)))))))cccccc6)OCO5

Functional groups:
COC, 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)c1ccccc1c2OC1CCCO1

Scaffold Graph/Node level:
OC1OCC2C(OC3CCCO3)C3CCCCC3C(C3CCC4OCOC4C3)C12

Scaffold Graph level:
CC1CCC2C(CC3CCCC3)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: 1.175

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Chemical structure download