Summary

IMPPAT Phytochemical identifier: IMPHY014289

Phytochemical name: (+)-alpha-Barbatene

Synonymous chemical names:
α-barbatene

External chemical identifiers:
CID:14037349, ChEBI:61690, ZINC:ZINC000064634153

---

Chemical structure information

SMILES:
CC1=CC[C@@]2(C[C@H]1[C@]1(C)CCC[C@]21C)C

InChI:
InChI=1S/C15H24/c1-11-6-9-13(2)10-12(11)14(3)7-5-8-15(13,14)4/h6,12H,5,7-10H2,1-4H3/t12-,13-,14+,15-/m1/s1

InChIKey:
RMKQBFUAKZOVPQ-APIJFGDWSA-N

DeepSMILES:
CC=CC[C@@]C[C@H]6[C@]C)CCC[C@]85C))))))))C

Functional groups:
CC=C(C)C

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC(C1)C1CCCC21

Scaffold Graph/Node level:
C1CC2CC(C1)C1CCCC21

Scaffold Graph level:
C1CC2CC(C1)C1CCCC21

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Hydrocarbons

ClassyFire Class: Unsaturated hydrocarbons

ClassyFire Subclass: Branched unsaturated hydrocarbons

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Gymnomitrane sesquiterpenoids

NP-Likeness score: 2.897

---

Chemical structure download