Summary

IMPPAT Phytochemical identifier: IMPHY012982

Phytochemical name: alpha-Amyrin linoleate

Synonymous chemical names:
alpha-amyrin linoleate

External chemical identifiers:
CID:9987141, SureChEMBL:SCHEMBL4421505

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Chemical structure information

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

InChI:
InChI=1S/C48H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-42(49)50-41-30-32-46(7)39(44(41,4)5)29-33-48(9)40(46)27-26-38-43-37(3)36(2)28-31-45(43,6)34-35-47(38,48)8/h14-15,17-18,26,36-37,39-41,43H,10-13,16,19-25,27-35H2,1-9H3/b15-14-,18-17-/t36-,37+,39+,40-,41+,43+,45-,46+,47-,48-/m1/s1

InChIKey:
WFLXMZSTVQZYRO-SOLHQXLDSA-N

DeepSMILES:
CCCCC/C=CC/C=CCCCCCCCC=O)O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6[C@@H]C)[C@H]C)CC6)))))C)))))))))C)))))C

Functional groups:
C/C=CC, 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: Ursane and Taraxastane triterpenoids

NP-Likeness score: 2.479

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Chemical structure download