Summary

IMPPAT Phytochemical identifier: IMPHY008637

Phytochemical name: 5-Hydroxy-8-(4-hydroxy-7-methyl-5,8-dioxonaphthalen-1-yl)-2-methylnaphthalene-1,4-dione

Synonymous chemical names:
maritinone

External chemical identifiers:
CID:633024, ChEMBL:CHEMBL512154, SureChEMBL:SCHEMBL15661147

---

Chemical structure information

SMILES:
CC1=CC(=O)c2c(C1=O)c(ccc2O)c1ccc(c2c1C(=O)C(=CC2=O)C)O

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

InChIKey:
XCRMWTKECYDCOD-UHFFFAOYSA-N

DeepSMILES:
CC=CC=O)ccC6=O))cccc6O))))cccccc6C=O)C=CC6=O)))C)))))O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)c2c1cccc2-c1cccc2c1C(=O)C=CC2=O

Scaffold Graph/Node level:
OC1CCC(O)C2C1CCCC2C1CCCC2C(O)CCC(O)C21

Scaffold Graph level:
CC1CCC(C)C2C1CCCC2C1CCCC2C(C)CCC(C)C21

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Biphenols

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Naphthoquinones

NP-Likeness score: 1.033

---

Chemical structure download