(-)-(3r)-8-Hydroxy-6-methoxy-3,5-dimethyl-3,4-dihydroisocoumarin

Details

• Internal ID: 51f0aefb-5409-472c-ad9b-9d5819b7866d
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: (3R)-8-hydroxy-6-methoxy-3,5-dimethyl-3,4-dihydroisochromen-1-one
• InChI: InChI=1S/C12H14O4/c1-6-4-8-7(2)10(15-3)5-9(13)11(8)12(14)16-6/h5-6,13H,4H2,1-3H3/t6-/m1/s1
• InChI Key: OBSGEDWYLWRNBD-ZCFIWIBFSA-N
• Popularity: 2 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): 55.80 Ų
• XlogP: 2.80

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	97.35%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.80%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.22%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	89.19%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.65%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.47%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.28%	89.00%
CHEMBL2581	P07339	Cathepsin D	87.72%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.56%	99.23%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.83%	96.21%
CHEMBL2535	P11166	Glucose transporter	83.92%	98.75%
CHEMBL4208	P20618	Proteasome component C5	82.61%	90.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.38%	92.94%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.85%	93.40%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.39%	95.89%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.11%	93.99%

Plants that contains it

• Endlicheria sericea

Cross-Links

• PubChem: 124351010
• LOTUS: LTS0222189
• wikiData: Q105189141