3,4-dihydro-3,4,8-trihydroxy-1(2H)-naphthalenone

Details

• Internal ID: 2ac1ffb5-c165-4a50-b6d1-dcb8dc4bff91
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: (3S,4R)-3,4,8-trihydroxy-3,4-dihydro-2H-naphthalen-1-one
• SMILES (Canonical): C1C(C(C2=C(C1=O)C(=CC=C2)O)O)O
• SMILES (Isomeric): C1[C@@H]([C@@H](C2=C(C1=O)C(=CC=C2)O)O)O
• InChI: InChI=1S/C10H10O4/c11-6-3-1-2-5-9(6)7(12)4-8(13)10(5)14/h1-3,8,10-11,13-14H,4H2/t8-,10+/m0/s1
• InChI Key: HPIFRXWPEZBFHJ-WCBMZHEXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀O₄
• Molecular Weight: 194.18 g/mol
• Exact Mass: 194.05790880 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 0.10

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
CHEMBL2581	P07339	Cathepsin D	96.25%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.03%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.01%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.79%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.37%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.97%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	82.87%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.68%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.68%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.62%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.26%	99.15%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.41%	93.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.34%	95.89%
CHEMBL1951	P21397	Monoamine oxidase A	80.16%	91.49%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102424649
• LOTUS: LTS0221453
• wikiData: Q75056896