Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017962

Phytochemical name: (E)-Labda-8(17),12-diene-15,16-dial

Synonymous chemical names:
(E)-Labda-8(17),12-diene-15,16-dial

Chemical structure information

SMILES:
O=CC/C(=C\CC1C(=C)CCC2C1(C)CCCC2(C)C)/C=O

InChI:
InChI=1S/C20H30O2/c1-15-6-9-18-19(2,3)11-5-12-20(18,4)17(15)8-7-16(14-22)10-13-21/h7,13-14,17-18H,1,5-6,8-12H2,2-4H3/b16-7+

InChIKey:
TZCSIFOYBLPUIF-FRKPEAEDSA-N

DeepSMILES:
O=CC/C=C\CCC=C)CCCC6C)CCCC6C)C)))))))))))))/C=O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CCCCC2C1

Scaffold Graph/Node level:
CC1CCC2CCCCC2C1

Scaffold Graph level:
CC1CCC2CCCCC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Labdane diterpenoids

NP-Likeness score: 3.348

---

Chemical structure download