Summary

IMPPAT Phytochemical identifier: IMPHY000321

Phytochemical name: Arjunglucoside III

Synonymous chemical names:
arjunglucoside iii

External chemical identifiers:
CID:102117122

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC([C@H]([C@H]3C3=CC(=O)[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@@H](C2(C)C)O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C36H56O11/c1-31(2)10-12-36(30(45)47-29-25(42)24(41)23(40)20(16-37)46-29)13-11-34(6)17(22(36)28(31)44)14-18(38)26-33(5)15-19(39)27(43)32(3,4)21(33)8-9-35(26,34)7/h14,19-29,37,39-44H,8-13,15-16H2,1-7H3/t19-,20-,21+,22-,23-,24+,25-,26-,27+,28+,29+,33+,34-,35-,36+/m1/s1

InChIKey:
QRBQBRULJDJSSP-XTPLGFNASA-N

DeepSMILES:
OC[C@H]O[C@@H]OC=O)[C@]CCC[C@H][C@H]6C=CC=O)[C@H][C@@][C@@]6CC%14))C))C)CC[C@@H][C@]6C)C[C@H][C@@H]C6C)C))O))O)))))))))))))O))C)C)))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC(C)=CC(C)=O, CO, CO[C@H](C)OC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C(CCC3(C(=O)OC4CCCCO4)CCCCC23)C2CCC3CCCCC3C12

Scaffold Graph/Node level:
OC1CC2C(CCC3(C(O)OC4CCCCO4)CCCCC23)C2CCC3CCCCC3C12

Scaffold Graph level:
CC1CC2C(CCC3(C(C)CC4CCCCC4)CCCCC23)C2CCC3CCCCC3C12

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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: 2.928

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Chemical structure download