Summary

IMPPAT Phytochemical identifier: IMPHY009662

Phytochemical name: Trigofoenoside F

Synonymous chemical names:
trigofoenoside f

External chemical identifiers:
CID:131752407

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Chemical structure information

SMILES:
OCC1OC(OCC2OC(OC3CCC4(C(=CCC5C4CCC4(C5CC5C4C(C)C(O5)(O)CCC(COC4OC(CO)C(C(C4O)O)O)C)C)C3)C)C(C(C2O)O)O)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O

InChI:
InChI=1S/C51H84O23/c1-20(18-66-45-41(62)38(59)34(55)29(16-52)70-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)69-47-43(64)39(60)36(57)31(72-47)19-67-48-44(40(61)35(56)30(17-53)71-48)73-46-42(63)37(58)33(54)22(3)68-46/h6,20-22,24-48,52-65H,7-19H2,1-5H3

InChIKey:
BHXVNJJNKMZPQB-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCOCOCCCCC=CCCC6CCCC6CCC5CC)CO5)O)CCCCOCOCCO))CCC6O))O))O)))))))C))))))))))C))))))))C6))C))))))CCC6O))O))O)))))))CCC6O))O))OCOCC)CCC6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CC(OC3CCCC(COC4OCCCC4OC4CCCCO4)O3)CCC2C2CCC3C4CC(CCCCOC5CCCCO5)OC4CC3C2C1

Scaffold Graph/Node level:
C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CCCC(COC6OCCCC6OC6CCCCO6)O5)CC4CCC23)O1)COC1CCCCO1

Scaffold Graph level:
C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCCC(CCC8CCCCC8CC8CCCCC8)C7)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: 2.147

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Chemical structure download