6-Ethyl-4,5,7,8-tetrahydroxynaphthalene-1,2-dione

Details

• Internal ID: a8e8714e-3614-43bd-a02f-3ceb5f138fa4
• Taxonomy: Benzenoids > Naphthalenes > Naphthoquinones
• IUPAC Name: 6-ethyl-4,5,7,8-tetrahydroxynaphthalene-1,2-dione
• SMILES (Canonical): CCC1=C(C2=C(C(=C1O)O)C(=O)C(=O)C=C2O)O
• SMILES (Isomeric): CCC1=C(C2=C(C(=C1O)O)C(=O)C(=O)C=C2O)O
• InChI: InChI=1S/C12H10O6/c1-2-4-9(15)7-5(13)3-6(14)11(17)8(7)12(18)10(4)16/h3,13,15-16,18H,2H2,1H3
• InChI Key: XVZRDQGFJDGVRP-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₀O₆
• Molecular Weight: 250.20 g/mol
• Exact Mass: 250.04773803 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: 1.70

Synonyms

• 6-ethyl-4,5,7,8-tetrahydroxynaphthalene-1,2-dione
• 2-Ethyl-3,5,6,8-tetrahydroxy-[1,4]naphthoquinone
• DTXSID00573729
• AKOS015965686
• AKOS015965687
• 2,5,7,8-tetrahydroxy-3-ethyl-1,4naphthoquinone
• 1,4,5,8-tetrahydroxy-3_ethylnaphthalene2,6-dione
• 2-Ethyl-3,5,6,8-tetrahydroxynaphthalene-1,4-dione

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
CHEMBL2581	P07339	Cathepsin D	95.44%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.22%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.93%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	81.30%	94.73%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.84%	96.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15531414
• LOTUS: LTS0103728
• wikiData: Q77502626