Summary

IMPPAT Phytochemical identifier: IMPHY015030

Phytochemical name: Oleanolic acid acetate

Synonymous chemical names:
oleanolic acid acetate

External chemical identifiers:
CID:6708573

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Chemical structure information

SMILES:
CC(=O)O[C@@H]1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CC=C2[C@@]1(C)CC[C@@]1(C2CC(C)(C)CC1)C(=O)O)C)C

InChI:
InChI=1S/C32H50O4/c1-20(33)36-25-12-13-29(6)23(28(25,4)5)11-14-31(8)24(29)10-9-21-22-19-27(2,3)15-17-32(22,26(34)35)18-16-30(21,31)7/h9,22-25H,10-19H2,1-8H3,(H,34,35)/t22?,23?,24?,25-,29+,30-,31-,32+/m1/s1

InChIKey:
RIXNFYQZWDGQAE-JMGFFJFSSA-N

DeepSMILES:
CC=O)O[C@@H]CC[C@]CC6C)C))CC[C@@]C6CC=C[C@@]6C)CC[C@@]C6CCC)C)CC6)))))C=O)O))))))))))C)))))C

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

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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: 3.217

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Chemical structure download