Summary

IMPPAT Phytochemical identifier: IMPHY002400

Phytochemical name: Arjunoside II

Synonymous chemical names:
arjunoside ii

Chemical structure information

SMILES:
OCC1OC(OC2C(O)CC3(C(C2(C)C)CCC2(C3CC=C3C2(C)CCC2(C3C(O)C(C)(C)CC2)C(=O)O)C)C)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O

InChI:
InChI=1S/C42H68O14/c1-19-26(45)28(47)30(49)34(53-19)55-31-29(48)27(46)22(18-43)54-35(31)56-33-21(44)17-39(6)23(38(33,4)5)11-12-41(8)24(39)10-9-20-25-32(50)37(2,3)13-15-42(25,36(51)52)16-14-40(20,41)7/h9,19,21-35,43-50H,10-18H2,1-8H3,(H,51,52)

InChIKey:
ZUQFOQQVDUAQAK-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCO)CCCC6C)C))CCCC6CC=CC6C)CCCC6CO)CC)C)CC6)))))C=O)O))))))))))C)))))C))))))CCC6O))O))OCOCC)CCC6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 2.941

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Chemical structure download