(4R)-5,8-dihydroxy-4-methoxy-3,4-dihydro-2H-naphthalen-1-one

Details

• Internal ID: ec509d29-4a22-4928-8cf2-e2ce10b18bd4
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: (4R)-5,8-dihydroxy-4-methoxy-3,4-dihydro-2H-naphthalen-1-one
• SMILES (Canonical): COC1CCC(=O)C2=C(C=CC(=C12)O)O
• SMILES (Isomeric): CO[C@@H]1CCC(=O)C2=C(C=CC(=C12)O)O
• InChI: InChI=1S/C11H12O4/c1-15-9-5-4-7(13)10-6(12)2-3-8(14)11(9)10/h2-3,9,12,14H,4-5H2,1H3/t9-/m1/s1
• InChI Key: JDFAAKGOCYRYTJ-SECBINFHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₄
• Molecular Weight: 208.21 g/mol
• Exact Mass: 208.07355886 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.30

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	97.90%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.03%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.15%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.98%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.27%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	85.50%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.91%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.91%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.37%	92.94%

Plants that contains it

• Juglans mandshurica
• Juglans regia

Cross-Links

• PubChem: 11171801
• LOTUS: LTS0157086
• wikiData: Q105125413