6,11-Dihydroxy-12-methoxy-3,3-dimethylchromeno[6,5-c][1,5]benzodioxepin-7-one

Details

• Internal ID: a5b2e4df-78cc-4de5-9f89-88c74a85ecee
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: 6,11-dihydroxy-12-methoxy-3,3-dimethylchromeno[6,5-c][1,5]benzodioxepin-7-one
• InChI: InChI=1S/C19H16O7/c1-19(2)7-6-9-13(26-19)8-11(21)14-15(9)25-17-12(24-18(14)22)5-4-10(20)16(17)23-3/h4-8,20-21H,1-3H3
• InChI Key: WJMAJWCJOQXJMH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₆O₇
• Molecular Weight: 356.30 g/mol
• Exact Mass: 356.08960285 g/mol
• Topological Polar Surface Area (TPSA): 94.50 Ų
• XlogP: 3.70

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	99.57%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.65%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.45%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.32%	99.15%
CHEMBL4208	P20618	Proteasome component C5	92.31%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.70%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.60%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.54%	96.09%
CHEMBL2535	P11166	Glucose transporter	87.19%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.73%	99.23%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.07%	93.99%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.26%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.23%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	83.81%	94.73%

Plants that contains it

• Rubia tinctorum

Cross-Links

• PubChem: 25112478
• NPASS: NPC134158
• LOTUS: LTS0087033
• wikiData: Q105306914