Summary

IMPPAT Phytochemical identifier: IMPHY010552

Phytochemical name: Cleistanthin A

Synonymous chemical names:
cleistanthin, cleistanthin a

External chemical identifiers:
CID:44563408, ChEMBL:CHEMBL514923, ChEBI:3737, ZINC:ZINC000004098753, SureChEMBL:SCHEMBL515786

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Chemical structure information

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

InChI:
InChI=1S/C28H28O11/c1-31-18-8-14-15(9-19(18)32-2)25(39-28-24(29)26(34-4)21(33-3)11-36-28)16-10-35-27(30)23(16)22(14)13-5-6-17-20(7-13)38-12-37-17/h5-9,21,24,26,28-29H,10-12H2,1-4H3/t21-,24-,26+,28+/m1/s1

InChIKey:
FCOQWUOWHWHTJP-DZXBDMBVSA-N

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

Functional groups:
CO, 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)c1ccccc1c2OC1CCCCO1

Scaffold Graph/Node level:
OC1OCC2C(OC3CCCCO3)C3CCCCC3C(C3CCC4OCOC4C3)C12

Scaffold Graph level:
CC1CCC2C(CC3CCCCC3)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: 1.334

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Chemical structure download