Summary

IMPPAT Phytochemical identifier: IMPHY000492

Phytochemical name: 6Beta-hydroxy-8,13-epoxy-labd-14-en-11-one

Synonymous chemical names:
6beta-hydroxy-8,13-epoxy-labd-14-en-11-one

Chemical structure information

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

InChI:
InChI=1S/C20H32O3/c1-7-18(4)11-13(21)16-19(5)10-8-9-17(2,3)15(19)14(22)12-20(16,6)23-18/h7,14-16,22H,1,8-12H2,2-6H3/t14-,15+,16-,18+,19+,20-/m1/s1

InChIKey:
QSBSWAUSLLQUDV-FCZHJMSUSA-N

DeepSMILES:
C=C[C@@]C)CC=O)[C@H][C@@]O6)C)C[C@H][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: 3.289

---

Chemical structure download