Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000026

Phytochemical name: (1S,2S,3S,6S)-3-ethenyl-3,7,7-trimethyl-2-prop-1-en-2-ylbicyclo[4.1.0]heptane

Synonymous chemical names:
bicycloelemene, (1S,2S,3S,6S)-3-ethenyl-3,7,7-trimethyl-2-prop-1-en-2-ylbicyclo[4.1.0]heptane

External chemical identifiers:
CID:CID_91746561, ZINC:ZINC000085850227

---

Chemical structure information

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

InChI:
InChI=1S/C15H24/c1-7-15(6)9-8-11-13(14(11,4)5)12(15)10(2)3/h7,11-13H,1-2,8-9H2,3-6H3/t11-,12+,13-,15+/m0/s1

InChIKey:
LKQMMFFQYMYQOJ-SFDCQRBFSA-N

DeepSMILES:
C=C[C@]C)CC[C@H][C@@H][C@H]6C=C)C)))C3C)C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2CC2C1

Scaffold Graph/Node level:
C1CCC2CC2C1

Scaffold Graph level:
C1CCC2CC2C1

---

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: Elemane sesquiterpenoids

NP-Likeness score: 3.076

---

Chemical structure download