2,4,7-Trihydroxy-2,3-dimethyl-3,4-dihydronaphthalen-1-one

Details

• Internal ID: 1a85ed30-405b-4873-9a4a-becbd2655ff8
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: 2,4,7-trihydroxy-2,3-dimethyl-3,4-dihydronaphthalen-1-one
• SMILES (Canonical): CC1C(C2=C(C=C(C=C2)O)C(=O)C1(C)O)O
• SMILES (Isomeric): CC1C(C2=C(C=C(C=C2)O)C(=O)C1(C)O)O
• InChI: InChI=1S/C12H14O4/c1-6-10(14)8-4-3-7(13)5-9(8)11(15)12(6,2)16/h3-6,10,13-14,16H,1-2H3
• InChI Key: PJAZMXDMTZUGJC-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: 0.60

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	97.03%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.10%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.97%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.21%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.05%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.98%	89.00%
CHEMBL4040	P28482	MAP kinase ERK2	87.66%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.57%	85.14%
CHEMBL1951	P21397	Monoamine oxidase A	85.74%	91.49%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.34%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.17%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	80.05%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162971546
• LOTUS: LTS0108910
• wikiData: Q104194901