Summary

IMPPAT Phytochemical identifier: IMPHY008443

Phytochemical name: Lupeol benzoate

Synonymous chemical names:
lupeol benzoate

External chemical identifiers:
CID:219629, ChEMBL:CHEMBL300648, ZINC:ZINC000004353151, FDASRS:RL9B2A4AF1, SureChEMBL:SCHEMBL4853929

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Chemical structure information

SMILES:
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)OC(=O)c1ccccc1)C

InChI:
InChI=1S/C37H54O2/c1-24(2)26-16-19-34(5)22-23-36(7)27(31(26)34)14-15-29-35(6)20-18-30(39-32(38)25-12-10-9-11-13-25)33(3,4)28(35)17-21-37(29,36)8/h9-13,26-31H,1,14-23H2,2-8H3/t26-,27+,28-,29+,30-,31+,34+,35-,36+,37+/m0/s1

InChIKey:
GGGPJWXHMZSCEW-WEZIXBNWSA-N

DeepSMILES:
CC=C)[C@@H]CC[C@][C@H]5[C@H]CC[C@H][C@@][C@]6C)CC%10)))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))OC=O)cccccc6)))))))))))))))))))))C

Functional groups:
C=C(C)C, cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1)C1CCCCC1

Scaffold Graph level:
CC(CC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1)C1CCCCC1

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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: Lupane triterpenoids

NP-Likeness score: 2.438

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Chemical structure download