Methylnaphthazarin

Details

• Internal ID: eb8c3371-a63e-4aa8-908a-257978ac88f2
• Taxonomy: Benzenoids > Naphthalenes > Naphthoquinones
• IUPAC Name: 5,8-dihydroxy-2-methylnaphthalene-1,4-dione
• SMILES (Canonical): CC1=CC(=O)C2=C(C=CC(=C2C1=O)O)O
• SMILES (Isomeric): CC1=CC(=O)C2=C(C=CC(=C2C1=O)O)O
• InChI: InChI=1S/C11H8O4/c1-5-4-8(14)9-6(12)2-3-7(13)10(9)11(5)15/h2-4,12-13H,1H3
• InChI Key: YKPXIWHBRBFRQM-UHFFFAOYSA-N
• Popularity: 30 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₈O₄
• Molecular Weight: 204.18 g/mol
• Exact Mass: 204.04225873 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 2.20

Synonyms

• 2-Methylnaphthazarin
• 14554-09-7
• Ramentone
• 5,8-dihydroxy-2-methylnaphthalene-1,4-dione
• MLS001048870
• 5,8-Dihydroxy-2-methyl-1,4-naphthoquinone
• SMR000387073
• NSC208732
• 1, 5,8-dihydroxy-2-methyl-
• 1,4-Naphthoquinone, 5,8-dihydroxy-2-methyl-
• SR-01000758993
• 7-Methylnaphthazarin
• 1,4-Naphthalenedione, 5,8-dihydroxy-2-methyl-
• CHEMBL11475
• cid_271296
• NAPHTHAZARIN, 2-METHYL-
• SCHEMBL10409133
• BDBM33201
• DTXSID70297223
• YKPXIWHBRBFRQM-UHFFFAOYSA-N
• NSC114764
• AKOS030502544
• NSC-114764
• NSC-208732
• 5,8-Dihydroxy-2-methylnaphthoquinone #
• 2-methyl-5,8-bis(oxidanyl)naphthalene-1,4-dione
• SR-01000758993-2
• SR-01000758993-3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1287622	Q9Y468	Lethal(3)malignant brain tumor-like protein 1	794.3 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.66%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.43%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.29%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	86.14%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.09%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.82%	99.23%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.67%	96.67%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.66%	89.00%
CHEMBL4208	P20618	Proteasome component C5	80.19%	90.00%

Plants that contains it

• Diospyros batocana
• Diospyros chamaethamnus
• Diospyros chloroxylon
• Diospyros heterotricha
• Drosera intermedia
• Nepenthes thorelii
• Plumbago zeylanica

Cross-Links

• PubChem: 271296
• LOTUS: LTS0077880
• wikiData: Q82038228