Summary

IMPPAT Phytochemical identifier: IMPHY010417

Phytochemical name: 9alpha-Hydroxy-8,13-epoxy-labd-14-EN-11-one

Synonymous chemical names:
coleol

External chemical identifiers:
CID:14219437, ZINC:ZINC000015165164, SureChEMBL:SCHEMBL16056250

---

Chemical structure information

SMILES:
C=C[C@@]1(C)CC(=O)[C@]2([C@@](O1)(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)O

InChI:
InChI=1S/C20H32O3/c1-7-17(4)13-15(21)20(22)18(5)11-8-10-16(2,3)14(18)9-12-19(20,6)23-17/h7,14,22H,1,8-13H2,2-6H3/t14-,17-,18-,19+,20-/m0/s1

InChIKey:
NDROUXDZPPPVIM-UPWFSPPHSA-N

DeepSMILES:
C=C[C@@]C)CC=O)[C@][C@@]O6)C)CC[C@@H][C@]6C)CCCC6C)C))))))))))O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCOC2CCC3CCCCC3C12

Scaffold Graph/Node level:
OC1CCOC2CCC3CCCCC3C12

Scaffold Graph level:
CC1CCCC2CCC3CCCCC3C12

---

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: Diterpenoids

NP Classifier Class: Labdane diterpenoids

NP-Likeness score: 2.656

---

Chemical structure download