Summary

IMPPAT Phytochemical identifier: IMPHY011288

Phytochemical name: O-Acetyloleanolic aldehyde

Synonymous chemical names:
acetyloleanolaldehyde, acetyloleanolic aldehyde

External chemical identifiers:
CID:14829106, ChEMBL:CHEMBL487609, ZINC:ZINC000045496890

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Chemical structure information

SMILES:
O=C[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)OC(=O)C)(C)C

InChI:
InChI=1S/C32H50O3/c1-21(34)35-26-12-13-29(6)24(28(26,4)5)11-14-31(8)25(29)10-9-22-23-19-27(2,3)15-17-32(23,20-33)18-16-30(22,31)7/h9,20,23-26H,10-19H2,1-8H3/t23-,24-,25+,26-,29-,30+,31+,32+/m0/s1

InChIKey:
UPACPHKOSSOYIY-NEIIXNPVSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

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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: 3.229

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Chemical structure download