Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003344

Phytochemical name: Laurenene

Synonymous chemical names:
laurenene, Laurenene

External chemical identifiers:
CID:CID_91747181

---

Chemical structure information

SMILES:
C[C@H]1CCC[C@]2([C@@]34C1=CC[C@@]4(C)CC([C@@H]3CC2)(C)C)C

InChI:
InChI=1S/C20H32/c1-14-7-6-10-18(4)12-9-16-17(2,3)13-19(5)11-8-15(14)20(16,18)19/h8,14,16H,6-7,9-13H2,1-5H3/t14-,16-,18+,19-,20+/m0/s1

InChIKey:
TYDFDHZTDWVUJF-ARSBKQPYSA-N

DeepSMILES:
C[C@H]CCC[C@][C@]C7=CC[C@@]5C)CC[C@@H]8CC%11)))C)C))))))))C

Functional groups:
CC=C(C)C

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC3CCC4CCC(C1)C234

Scaffold Graph/Node level:
C1CCC2CCC3CCC4CCC(C1)C243

Scaffold Graph level:
C1CCC2CCC3CCC4CCC(C1)C243

---

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: Laurane sesquiterpenoids

NP-Likeness score: 2.58

---

Chemical structure download