Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID012541

Phytochemical name: Premnaspirodiene

Synonymous chemical names:
Premnaspirodiene, premnaspirodiene

External chemical identifiers:
CID:CID_14355861, ChEBI:CHEBI:46971

---

Chemical structure information

SMILES:
CC(=C)[C@@H]1CC[C@]2(C1)[C@H](C)CCC=C2C

InChI:
InChI=1S/C15H24/c1-11(2)14-8-9-15(10-14)12(3)6-5-7-13(15)4/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14-,15-/m1/s1

InChIKey:
WEZDOYDDKIHCLM-RBSFLKMASA-N

DeepSMILES:
CC=C)[C@@H]CC[C@]C5)[C@H]C)CCC=C6C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2(CCC1)CCCC2

Scaffold Graph/Node level:
C1CCC2(CC1)CCCC2

Scaffold Graph level:
C1CCC2(CC1)CCCC2

---

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: Spirovetivane sesquiterpenoids

NP-Likeness score: 2.896

---

Chemical structure download