Summary

IMPPAT Phytochemical identifier: IMPHY012371

Phytochemical name: Tanghinoside

Synonymous chemical names:
tanghinoside

External chemical identifiers:
CID:158041

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Chemical structure information

SMILES:
COC1C(OC(=O)C)C(OC2CCC3(C(C2)CC2C4(C3CCC3(C4(O)CCC3C3=CC(=O)OC3)C)O2)C)OC(C1OC1OC(COC2OC(CO)C(C(C2O)O)O)C(C(C1O)O)O)C

InChI:
InChI=1S/C44H66O20/c1-18-35(63-39-34(53)32(51)30(49)25(62-39)17-57-38-33(52)31(50)29(48)24(15-45)61-38)36(55-5)37(59-19(2)46)40(58-18)60-22-6-9-41(3)21(13-22)14-27-44(64-27)26(41)8-10-42(4)23(7-11-43(42,44)54)20-12-28(47)56-16-20/h12,18,21-27,29-40,45,48-54H,6-11,13-17H2,1-5H3

InChIKey:
MVAHEKHGGTVTDW-UHFFFAOYSA-N

DeepSMILES:
COCCOC=O)C)))COCCCCCC6)CCCC6CCCC6O)CCC5C=CC=O)OC5)))))))))C)))))O3)))))C))))))OCC6OCOCCOCOCCO))CCC6O))O))O)))))))CCC6O))O))O)))))))C

Functional groups:
CC1=CC(=O)OC1, CC1OC1(C)C, CO, COC, COC(C)=O, COC(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCC(COC7CCCCO7)O6)CO5)CC4CC4OC423)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCC(COC7CCCCO7)O6)CO5)CC4CC4OC423)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCC(CCC7CCCCC7)C6)CC5)CC4CC4CC423)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroid lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cardenolides

NP-Likeness score: 2.68

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Chemical structure download