Summary

IMPPAT Phytochemical identifier: IMPHY003558

Phytochemical name: Olean-12-en-3-one

Synonymous chemical names:
beta amyrone, beta-amyrone, olean-12-en-3-one

External chemical identifiers:
CID:6454747, SureChEMBL:SCHEMBL2453965

---

Chemical structure information

SMILES:
O=C1CC[C@]2(C(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/C30H48O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-23H,10-19H2,1-8H3/t21-,22?,23-,27-,28+,29-,30-/m1/s1

InChIKey:
LIIFBMGUDSHTOU-GCNWHLNUSA-N

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

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

---

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: 3.294

---

Chemical structure download