Summary

IMPPAT Phytochemical identifier: IMPHY010045

Phytochemical name: 3,8-Dihydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylic acid

Synonymous chemical names:
1-hydroxy-6-methoxy-3-methylxanthone-8-carboxylic acid (calyxanthone), calyxanthone

External chemical identifiers:
CID:23902332, ChEMBL:CHEMBL4438577, ZINC:ZINC000013335390, MolPort-006-668-161

---

Chemical structure information

SMILES:
Oc1cc2oc3cc(C)cc(c3c(=O)c2c(c1)C(=O)O)O

InChI:
InChI=1S/C15H10O6/c1-6-2-9(17)13-10(3-6)21-11-5-7(16)4-8(15(19)20)12(11)14(13)18/h2-5,16-17H,1H3,(H,19,20)

InChIKey:
XSPSQSXYKJASKD-UHFFFAOYSA-N

DeepSMILES:
OcccocccC)ccc6c=O)c%10cc%14)C=O)O))))))O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2oc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CC2CCCCC21

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Xanthones

NP Classifier Class: Methyl xanthones

NP-Likeness score: 1.184

---

Chemical structure download