Summary

IMPPAT Phytochemical identifier: IMPHY016914

Phytochemical name: (-)-Trigoneoside XIb

Synonymous chemical names:
trigoneoside xib

External chemical identifiers:
CID:131752001

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Chemical structure information

SMILES:
OCC1OC(OC2CC3CCC4C(C3(CC2O)C)CCC2(C4CC3C2C(C(O3)(O)CCC(COC2OC(CO)C(C(C2O)O)O)C)C)C)C(C(C1O)O)OC1OCC(C(C1O)O)O

InChI:
InChI=1S/C44H74O19/c1-18(16-57-39-37(55)34(52)32(50)28(14-45)60-39)7-10-44(56)19(2)30-27(63-44)12-23-21-6-5-20-11-26(24(47)13-43(20,4)22(21)8-9-42(23,30)3)59-41-38(35(53)33(51)29(15-46)61-41)62-40-36(54)31(49)25(48)17-58-40/h18-41,45-56H,5-17H2,1-4H3

InChIKey:
RLAUJYFETVMGAO-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCCCCCCC6CC%10O)))C))CCCC6CCC5CCO5)O)CCCCOCOCCO))CCC6O))O))O)))))))C)))))C))))))C))))))))))))CCC6O))O))OCOCCCC6O))O))O

Functional groups:
CO, COC(C)(C)O, COC(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1

Scaffold Graph/Node level:
C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1

Scaffold Graph level:
C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCCCC7CC7CCCCC7)CC6CCC54)C3C2)CC1

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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: Steroidal glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Furostane steroids

NP-Likeness score: 2.334

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Chemical structure download