Summary

IMPPAT Phytochemical identifier: IMPHY003285

Phytochemical name: Emodic acid

Synonymous chemical names:
emodic acid

External chemical identifiers:
CID:361510, ChEMBL:CHEMBL290914, ChEBI:93655, ZINC:ZINC000003977762, SureChEMBL:SCHEMBL5073407, MolPort-001-739-339

---

Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C(=O)O

InChI:
InChI=1S/C15H8O7/c16-6-3-8-12(10(18)4-6)14(20)11-7(13(8)19)1-5(15(21)22)2-9(11)17/h1-4,16-18H,(H,21,22)

InChIKey:
ZJXVNNSMRGTDBI-UHFFFAOYSA-N

DeepSMILES:
OcccO)ccc6)C=O)ccC6=O))cO)ccc6)C=O)O

Functional groups:
cC(=O)O, cC(c)=O, cO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2C(=O)c2ccccc21

Scaffold Graph/Node level:
OC1C2CCCCC2C(O)C2CCCCC12

Scaffold Graph level:
CC1C2CCCCC2C(C)C2CCCCC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Anthracenes

ClassyFire Subclass: Anthracenecarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Polycyclic aromatic polyketides

NP Classifier Class: Anthraquinones and anthrones

NP-Likeness score: 1.201

---

Chemical structure download