Summary

IMPPAT Phytochemical identifier: IMPHY001975

Phytochemical name: Cleistanthin B

Synonymous chemical names:
cleistanthin b

External chemical identifiers:
CID:119458, ChEMBL:CHEMBL601587, ChEBI:84407

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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)O)O

InChI:
InChI=1S/C27H26O12/c1-33-16-6-12-13(7-17(16)34-2)25(39-27-24(31)23(30)22(29)19(8-28)38-27)14-9-35-26(32)21(14)20(12)11-3-4-15-18(5-11)37-10-36-15/h3-7,19,22-24,27-31H,8-10H2,1-2H3/t19-,22-,23+,24-,27+/m1/s1

InChIKey:
BJGIWVGXMRUMNA-WBYCZGBQSA-N

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

Functional groups:
CO, 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: 1.477

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Chemical structure download