Summary

IMPPAT Phytochemical identifier: IMPHY011667

Phytochemical name: alpha-Gurjunene

Synonymous chemical names:
(-)-α-gurjunene, a-gurjunene, agurjunene, alpha gurjunene, alpha-gurjunene, gurjunenc, α-, gurjunene, a., gurjunene, alpha, gurjunene,alpha-, α- gurjunene, α-gurjunene, α-gurjunene*, α.gurjunene

External chemical identifiers:
CID:15560276, ChEBI:61699, ZINC:ZINC000059200506, SureChEMBL:SCHEMBL309916

---

Chemical structure information

SMILES:
C[C@@H]1CC[C@@H]2[C@H](C3=C(CC[C@H]13)C)C2(C)C

InChI:
InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-12,14H,5-8H2,1-4H3/t9-,11-,12-,14-/m1/s1

InChIKey:
SPCXZDDGSGTVAW-XIDUGBJDSA-N

DeepSMILES:
C[C@@H]CC[C@@H][C@H]C=CCC[C@H]%105)))C)))C3C)C

Functional groups:
CC(C)=C(C)C

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C(CC1)CCCC1CC21

Scaffold Graph/Node level:
C1CC2CCCC2C2CC2C1

Scaffold Graph level:
C1CC2CCCC2C2CC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Aromadendrane sesquiterpenoids

NP-Likeness score: 2.686

---

Chemical structure download