Summary

IMPPAT Phytochemical identifier: IMPHY007957

Phytochemical name: Chitranone

Synonymous chemical names:
1,2-dihydro-1(s),5,5'-trihydroxy-2'-3( r )-dimethyl-2( r )-propyl-3,8'-bisnaphthalene-1',4'4'-trione (chitranone), chitranone, chitranone (binapthoquinone)

External chemical identifiers:
CID:633072, ChEMBL:CHEMBL470658, ZINC:ZINC000044417732

---

Chemical structure information

SMILES:
O=C1C(=CC(=O)c2c1ccc(c2O)C1=C(C)C(=O)c2c(C1=O)c(O)ccc2)C

InChI:
InChI=1S/C22H14O6/c1-9-8-15(24)18-13(19(9)25)7-6-12(21(18)27)16-10(2)20(26)11-4-3-5-14(23)17(11)22(16)28/h3-8,23,27H,1-2H3

InChIKey:
ITGPISXKMZIRAV-UHFFFAOYSA-N

DeepSMILES:
O=CC=CC=O)cc6cccc6O))C=CC)C=O)ccC6=O))cO)ccc6))))))))))))))))C

Functional groups:
CC1=CC(=O)ccC1=O, cC1=C(C)C(=O)ccC1=O, cO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)c2cc(C3=CC(=O)c4ccccc4C3=O)ccc21

Scaffold Graph/Node level:
OC1CCC(O)C2CC(C3CC(O)C4CCCCC4C3O)CCC12

Scaffold Graph level:
CC1CCC(C)C2CC(C3CC(C)C4CCCCC4C3C)CCC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Naphthalenes

ClassyFire Subclass: Naphthoquinones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Bisnaphthalenes, Naphthoquinones

NP-Likeness score: 1.569

---

Chemical structure download