Summary

IMPPAT Phytochemical identifier: IMPHY016584

Phytochemical name: Cuparenal

Synonymous chemical names:
cuparenal

External chemical identifiers:
CID:122403897

---

Chemical structure information

SMILES:
O=CC1CC([C@@H](C1C)C)c1ccc(cc1)C

InChI:
InChI=1S/C15H20O/c1-10-4-6-13(7-5-10)15-8-14(9-16)11(2)12(15)3/h4-7,9,11-12,14-15H,8H2,1-3H3/t11?,12-,14?,15?/m1/s1

InChIKey:
URCWBFBCOKIMME-ISELTILSSA-N

DeepSMILES:
O=CCCC[C@@H]C5C))C))cccccc6))C

Functional groups:
CC=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CCCC2)cc1

Scaffold Graph/Node level:
C1CCC(C2CCCC2)CC1

Scaffold Graph level:
C1CCC(C2CCCC2)CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Toluenes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Laurane sesquiterpenoids

NP-Likeness score: 0.626

---

Chemical structure download