5,6,8-Trihydroxy-7-methylnaphthalene-1,4-dione

Details

• Internal ID: ac6aafd9-0c85-4909-9a9f-1807af9f3284
• Taxonomy: Benzenoids > Naphthalenes > Naphthoquinones
• IUPAC Name: 4,5,8-trihydroxy-3-methylnaphthalene-1,2-dione
• SMILES (Canonical): CC1=C(C2=C(C=CC(=C2C(=O)C1=O)O)O)O
• SMILES (Isomeric): CC1=C(C2=C(C=CC(=C2C(=O)C1=O)O)O)O
• InChI: InChI=1S/C11H8O5/c1-4-9(14)7-5(12)2-3-6(13)8(7)11(16)10(4)15/h2-3,12-14H,1H3
• InChI Key: RZOIAGZRNRAPBL-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₈O₅
• Molecular Weight: 220.18 g/mol
• Exact Mass: 220.03717335 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 1.60

Synonyms

• 1,4-Naphthoquinone, 3-methyl-2,5,8-trihydroxy-,
• Hydroxydroserone
• 8-Hydroxydroserone
• 5,6,8-trihydroxy-7-methylnaphthalene-1,4-dione
• SCHEMBL5810491
• CHEMBL1915218
• DTXSID00953148
• 3,5,8-trihydroxy-2methyl-1,4-naphthoquinone

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.05%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.62%	91.11%
CHEMBL2581	P07339	Cathepsin D	88.97%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	88.27%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.90%	99.15%
CHEMBL4208	P20618	Proteasome component C5	82.44%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.81%	99.23%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.77%	93.65%

Plants that contains it

• Drosera gigantea

Cross-Links

• PubChem: 135473707
• LOTUS: LTS0021809
• wikiData: Q105248488