Summary

IMPPAT Phytochemical identifier: IMPHY002978

Phytochemical name: Ceroptene

Synonymous chemical names:
steroptene

External chemical identifiers:
CID:42607662

---

Chemical structure information

SMILES:
COC1=CC(=O)/C(=C(C=Cc2ccccc2)/O)/C(=O)C1(C)C

InChI:
InChI=1S/C18H18O4/c1-18(2)15(22-3)11-14(20)16(17(18)21)13(19)10-9-12-7-5-4-6-8-12/h4-11,19H,1-3H3/b10-9+,16-13-

InChIKey:
JSBRVQBSSZUGDW-ZDHWLGKOSA-N

DeepSMILES:
COC=CC=O)/C=CC=Ccccccc6))))))))/O))/C=O)C6C)C

Functional groups:
c/C=C/C(O)=C1C(=O)C=C(OC)CC1=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC(=O)C1=CC=Cc1ccccc1

Scaffold Graph/Node level:
OC1CCCC(O)C1CCCC1CCCCC1

Scaffold Graph level:
CC1CCCC(C)C1CCCC1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 1.209

---

Chemical structure download