Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008708

Phytochemical name: Yerrinquinone

Synonymous chemical names:
yerrinquinone, Yerrinquinone

External chemical identifiers:
CID:CID_618938, ZINC:ZINC000014886769

---

Chemical structure information

SMILES:
COC1=CC(=O)c2c(C1=O)c(O)cc(c2OC)C(=O)OC

InChI:
InChI=1S/C14H12O7/c1-19-9-5-8(16)11-10(12(9)17)7(15)4-6(13(11)20-2)14(18)21-3/h4-5,15H,1-3H3

InChIKey:
IQNNCIUGIWEXCC-UHFFFAOYSA-N

DeepSMILES:
COC=CC=O)ccC6=O))cO)ccc6OC)))C=O)OC

Functional groups:
COC1=CC(=O)ccC1=O, cO, cOC, cC(=O)OC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)c2ccccc21

Scaffold Graph/Node level:
OC1CCC(O)C2CCCCC12

Scaffold Graph level:
CC1CCC(C)C2CCCCC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Naphthalenes

ClassyFire Subclass: Naphthalenecarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Naphthoquinones

NP-Likeness score: 1.601

---

Chemical structure download