Summary

IMPPAT Phytochemical identifier: IMPHY009457

Phytochemical name: Sitoindoside IV

Synonymous chemical names:
sitoindoside 4, sitoindoside iv, sitoindosides iv

External chemical identifiers:
CID:127197

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCC(=O)OC1C(OCC2OC(OC3CCC4(C(=CCC5C4CCC4(C5CCC4C(CCC(C(C)C)CC)C)C)C3)C)C(C(C2O)O)O)C(O)C(C(C1O)O)O

InChI:
InChI=1S/C57H100O12/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(58)69-54-51(64)49(62)48(61)50(63)53(54)66-34-44-46(59)47(60)52(65)55(68-44)67-39-29-31-56(6)38(33-39)25-26-40-42-28-27-41(57(42,7)32-30-43(40)56)36(5)23-24-37(9-2)35(3)4/h25,35-37,39-44,46-55,59-65H,8-24,26-34H2,1-7H3

InChIKey:
IWPRSBXDWFAINE-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCC=O)OCCOCCOCOCCCCC=CCCC6CCCC6CCC5CCCCCC)C))CC)))))C))))))C))))))))C6))C))))))CCC6O))O))O)))))))CO)CCC6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CC(OC3CCCC(COC4CCCCC4)O3)CCC2C2CCC3CCCC3C2C1

Scaffold Graph/Node level:
C1CCC(OCC2CCCC(OC3CCC4C(CCC5C6CCCC6CCC45)C3)O2)CC1

Scaffold Graph level:
C1CCC(CCC2CCCC(CC3CCC4C(CCC5C6CCCC6CCC45)C3)C2)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: Stigmastanes and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Stigmastane steroids

NP-Likeness score: 1.839

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Chemical structure download