Summary

IMPPAT Phytochemical identifier: IMPHY001583

Phytochemical name: Ishwarone

Synonymous chemical names:
ishwarone

External chemical identifiers:
CID:15559789, ZINC:ZINC000143256845

---

Chemical structure information

SMILES:
C[C@@H]1CCC(=O)[C@@]23[C@@]1(C)C[C@H]1[C@@H](C2)[C@]1(C3)C

InChI:
InChI=1S/C15H22O/c1-9-4-5-12(16)15-7-11-10(6-14(9,15)3)13(11,2)8-15/h9-11H,4-8H2,1-3H3/t9-,10+,11-,13+,14+,15-/m1/s1

InChIKey:
FADPMTSJYFTYLF-COPIHEOBSA-N

DeepSMILES:
C[C@@H]CCC=O)[C@@][C@@]6C)C[C@H][C@@H]C6)[C@]3C7)C

Functional groups:
CC(C)=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC2CC3C4CC12CC34

Scaffold Graph/Node level:
OC1CCCC2CC3C4CC12CC34

Scaffold Graph level:
CC1CCCC2CC3C4CC12CC34

---

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: Ishwarane sesquiterpenoids

NP-Likeness score: 2.581

---

Chemical structure download