5,6-Dihydroxy-2-methyl-2,3-dihydronaphthalene-1,4-dione

Details

• Internal ID: 5fdbe96d-1f5b-4ed5-99bd-4c3f03bbdc73
• Taxonomy: Benzenoids > Naphthalenes > Naphthoquinones
• IUPAC Name: 5,6-dihydroxy-2-methyl-2,3-dihydronaphthalene-1,4-dione
• SMILES (Canonical): CC1CC(=O)C2=C(C1=O)C=CC(=C2O)O
• SMILES (Isomeric): CC1CC(=O)C2=C(C1=O)C=CC(=C2O)O
• InChI: InChI=1S/C11H10O4/c1-5-4-8(13)9-6(10(5)14)2-3-7(12)11(9)15/h2-3,5,12,15H,4H2,1H3
• InChI Key: DWVCJBRRSSLKBZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₀O₄
• Molecular Weight: 206.19 g/mol
• Exact Mass: 206.05790880 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 1.50

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	98.46%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.57%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.54%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.77%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.18%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.32%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.94%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.19%	95.89%

Plants that contains it

• Plumbago indica

Cross-Links

• PubChem: 100947534
• LOTUS: LTS0082297
• wikiData: Q104990772