Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007217

Phytochemical name: Coixinden B

Synonymous chemical names:
coixinden b

External chemical identifiers:
CID:CID_9845244, ChEBI:CHEBI:81380, SureChEMBL:SCHEMBL9066332

---

Chemical structure information

SMILES:
COC1=CC(c2c1cc(OC)cc2)(O)C(=O)C

InChI:
InChI=1S/C13H14O4/c1-8(14)13(15)7-12(17-3)10-6-9(16-2)4-5-11(10)13/h4-7,15H,1-3H3

InChIKey:
BIUULCNWWFDCPG-UHFFFAOYSA-N

DeepSMILES:
COC=CCcc5ccOC))cc6))))))O)C=O)C

Functional groups:
cC(OC)=CC, cOC, CO, CC(C)=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=Cc2ccccc2C1

Scaffold Graph/Node level:
C1CCC2CCCC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Indenes and isoindenes

NP-Likeness score: 0.885

---

Chemical structure download