Summary

IMPPAT Phytochemical identifier: IMPHY007904

Phytochemical name: Dianthalexin

Synonymous chemical names:
dianthalexin

External chemical identifiers:
CID:5281158, ChEBI:4491, SureChEMBL:SCHEMBL17574394

---

Chemical structure information

SMILES:
Oc1ccc2c(c1)nc(oc2=O)c1ccccc1

InChI:
InChI=1S/C14H9NO3/c16-10-6-7-11-12(8-10)15-13(18-14(11)17)9-4-2-1-3-5-9/h1-8,16H

InChIKey:
MPLDCQODSRHTBW-UHFFFAOYSA-N

DeepSMILES:
Occcccc6)ncoc6=O)))cccccc6

Functional groups:
c=O, cO, cnc, coc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc(-c2ccccc2)nc2ccccc12

Scaffold Graph/Node level:
OC1OC(C2CCCCC2)NC2CCCCC21

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzoxazines

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Isocoumarins

NP-Likeness score: -0.367

---

Chemical structure download