Summary

IMPPAT Phytochemical identifier: IMPHY004141

Phytochemical name: alpha-Amyrenyl acetate

Synonymous chemical names:
alpha amyrin acetate, alpha-amyrin acetate, alpha-amyrin-acetate, amyrin acetate, α-amyrin aceate, α-amyrin acetate

External chemical identifiers:
CID:92842, ChEMBL:CHEMBL471754, ZINC:ZINC000003984053, FDASRS:266N1630AL, SureChEMBL:SCHEMBL3486683, MolPort-035-706-459

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Chemical structure information

SMILES:
CC(=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/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h10,20-21,24-27H,11-19H2,1-9H3/t20-,21+,24+,25-,26+,27+,29-,30+,31-,32-/m1/s1

InChIKey:
UDXDFWBZZQHDRO-NSTYLNEOSA-N

DeepSMILES:
CC=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:
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: 3.157

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Chemical structure download