Summary

IMPPAT Phytochemical identifier: IMPHY016542

Phytochemical name: Boronal

Synonymous chemical names:
boronal

External chemical identifiers:
CID:5369997, ZINC:ZINC000003881988, FDASRS:FM3V4NH1Y6, SureChEMBL:SCHEMBL113634, MolPort-000-830-001

---

Chemical structure information

SMILES:
O=C/C(=C/CC1=C(C)CCCC1(C)C)/C

InChI:
InChI=1S/C14H22O/c1-11(10-15)7-8-13-12(2)6-5-9-14(13,3)4/h7,10H,5-6,8-9H2,1-4H3/b11-7+

InChIKey:
FJCQUJKUMKZEMH-YRNVUSSQSA-N

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

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Apocarotenoids

NP Classifier Class: Apocarotenoids (β-)

NP-Likeness score: 2.371

---

Chemical structure download