Summary

IMPPAT Phytochemical identifier: IMPHY007822

Phytochemical name: Cnidilide

Synonymous chemical names:
cnidilide

External chemical identifiers:
CID:160710, ChEMBL:CHEMBL2252753, ChEBI:80808, SureChEMBL:SCHEMBL11967660

---

Chemical structure information

SMILES:
CCCC[C@@H]1OC(=O)[C@H]2[C@@H]1CCC=C2

InChI:
InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,9-11H,2-4,6,8H2,1H3/t9-,10+,11-/m0/s1

InChIKey:
UXDIXFDKSPCUIX-AXFHLTTASA-N

DeepSMILES:
CCCC[C@@H]OC=O)[C@H][C@@H]5CCC=C6

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC2CCC=CC12

Scaffold Graph/Node level:
OC1OCC2CCCCC21

Scaffold Graph level:
CC1CCC2CCCCC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isobenzofurans

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Cyclic polyketides

NP Classifier Class: Phthalide derivatives

NP-Likeness score: 2.068

---

Chemical structure download