Summary

IMPPAT Phytochemical identifier: IMPHY002435

Phytochemical name: beta-Amyrin benzoate

Synonymous chemical names:
beta amyrin benzoate, β-amyrin benzoate

External chemical identifiers:
CID:101596862

---

Chemical structure information

SMILES:
O=C(c1ccccc1)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]2CC(C)(C)CC1)C)C)C

InChI:
InChI=1S/C37H54O2/c1-32(2)20-21-34(5)22-23-36(7)26(27(34)24-32)14-15-29-35(6)18-17-30(39-31(38)25-12-10-9-11-13-25)33(3,4)28(35)16-19-37(29,36)8/h9-14,27-30H,15-24H2,1-8H3/t27-,28-,29+,30-,34+,35-,36+,37+/m0/s1

InChIKey:
FJFGMZSGRVIUSZ-WSBKESIRSA-N

DeepSMILES:
O=Ccccccc6))))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))))))C)))))C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1)C1CCCCC1

Scaffold Graph level:
CC(CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1)C1CCCCC1

---

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: 2.624

---

Chemical structure download