3,4,8-trihydroxy-6,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one

Details

• Internal ID: 83b50050-8c64-446d-9f4f-a26098d26c53
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: 3,4,8-trihydroxy-6,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one
• SMILES (Canonical): CC1=CC2=C(C(=O)CC(C2O)O)C(=C1C)O
• SMILES (Isomeric): CC1=CC2=C(C(=O)CC(C2O)O)C(=C1C)O
• InChI: InChI=1S/C12H14O4/c1-5-3-7-10(11(15)6(5)2)8(13)4-9(14)12(7)16/h3,9,12,14-16H,4H2,1-2H3
• InChI Key: VRGDKEJODCLSBA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₄
• Molecular Weight: 222.24 g/mol
• Exact Mass: 222.08920892 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 0.90

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.87%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.53%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.06%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.62%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.51%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.54%	90.71%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	82.04%	92.68%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.24%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.87%	95.89%

Plants that contains it

• Dioscorea bulbifera

Cross-Links

• PubChem: 162897393
• LOTUS: LTS0140876
• wikiData: Q105155189