(3R,4R)-4-acetyl-3,6,8-trihydroxy-3-methyl-2,4-dihydronaphthalen-1-one

Details

• Internal ID: 8982b80a-44cb-46d6-a244-fef463bfb509
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: 4-acetyl-3,6,8-trihydroxy-3-methyl-2,4-dihydronaphthalen-1-one
• SMILES (Canonical): CC(=O)C1C2=C(C(=O)CC1(C)O)C(=CC(=C2)O)O
• SMILES (Isomeric): CC(=O)C1C2=C(C(=O)CC1(C)O)C(=CC(=C2)O)O
• InChI: InChI=1S/C13H14O5/c1-6(14)12-8-3-7(15)4-9(16)11(8)10(17)5-13(12,2)18/h3-4,12,15-16,18H,5H2,1-2H3
• InChI Key: QDNOAZOXGLUUEB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₅
• Molecular Weight: 250.25 g/mol
• Exact Mass: 250.08412354 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 1.00

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	99.35%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.89%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.97%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.49%	94.45%
CHEMBL4208	P20618	Proteasome component C5	89.66%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.62%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	86.18%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.13%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	85.82%	94.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.07%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.48%	99.23%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.88%	93.40%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.48%	99.15%
CHEMBL1929	P47989	Xanthine dehydrogenase	80.03%	96.12%

Plants that contains it

• Senna siamea

Cross-Links

• PubChem: 85256317
• LOTUS: LTS0236332
• wikiData: Q105218894