Summary

IMPPAT Phytochemical identifier: IMPHY007078

Phytochemical name: cleistanthin E

Synonymous chemical names:
cleistanthin e

External chemical identifiers:
CID:86583369, ChEBI:84416, ZINC:ZINC000255272632

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Chemical structure information

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

InChI:
InChI=1S/C42H52O20/c1-47-15-27-35(50-4)38(53-7)42(59-27)60-28-16-55-41(37(52-6)36(28)51-5)62-34-26(13-43)58-40(32(45)31(34)44)61-33-20-12-24(49-3)23(48-2)11-19(20)29(30-21(33)14-54-39(30)46)18-8-9-22-25(10-18)57-17-56-22/h8-12,26-28,31-32,34-38,40-45H,13-17H2,1-7H3/t26-,27-,28-,31-,32-,34-,35+,36+,37-,38-,40+,41+,42+/m1/s1

InChIKey:
VBUYDYFOLFVYET-YSGUZRDFSA-N

DeepSMILES:
COC[C@H]O[C@H][C@@H][C@H]5OC)))OC)))O[C@@H]CO[C@H][C@@H][C@H]6OC)))OC)))O[C@@H][C@@H]CO))O[C@H][C@@H][C@H]6O))O))OccCOC=O)c5ccc9ccOC))cc6)OC)))))))cccccc6)OCO5

Functional groups:
CO, COC, CO[C@@H](C)OC, 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(OC2CCC(OC3CCCO3)CO2)CO1

Scaffold Graph/Node level:
OC1OCC2C(OC3CCC(OC4CCC(OC5CCCO5)CO4)CO3)C3CCCCC3C(C3CCC4OCOC4C3)C12

Scaffold Graph level:
CC1CCC2C(CC3CCC(CC4CCC(CC5CCCC5)CC4)CC3)C3CCCCC3C(C3CCC4CCCC4C3)C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Arylnaphthalene and aryltetralin lignans

NP-Likeness score: 1.315

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Chemical structure download