Methyl 2,8-dichloro-10-formyl-3,9-dihydroxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylate

Details

• Internal ID: a9b02385-d1fb-46d9-835c-81a8ab87aab0
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: methyl 2,8-dichloro-10-formyl-3,9-dihydroxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylate
• InChI: InChI=1S/C18H12Cl2O8/c1-5-8-15(7(4-21)13(23)10(5)19)27-16-9(17(24)26-3)11(20)12(22)6(2)14(16)28-18(8)25/h4,22-23H,1-3H3
• InChI Key: CPGKTNCLJSKTKH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₂Cl₂O₈
• Molecular Weight: 427.20 g/mol
• Exact Mass: 425.9909227 g/mol
• Topological Polar Surface Area (TPSA): 119.00 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.95
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9620	96.20%
Caco-2	+	0.6193	61.93%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5127	51.27%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	-	0.5626	56.26%
OATP1B3 inhibitior	-	0.6153	61.53%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6791	67.91%
P-glycoprotein inhibitior	-	0.7609	76.09%
P-glycoprotein substrate	-	0.8723	87.23%
CYP3A4 substrate	+	0.6162	61.62%
CYP2C9 substrate	-	0.5815	58.15%
CYP2D6 substrate	-	0.8731	87.31%
CYP3A4 inhibition	-	0.8309	83.09%
CYP2C9 inhibition	-	0.7865	78.65%
CYP2C19 inhibition	-	0.8200	82.00%
CYP2D6 inhibition	-	0.8840	88.40%
CYP1A2 inhibition	-	0.8155	81.55%
CYP2C8 inhibition	+	0.7072	70.72%
CYP inhibitory promiscuity	-	0.7585	75.85%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Danger	0.6241	62.41%
Eye corrosion	-	0.9828	98.28%
Eye irritation	-	0.4823	48.23%
Skin irritation	-	0.7290	72.90%
Skin corrosion	-	0.9473	94.73%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4708	47.08%
Micronuclear	+	0.7474	74.74%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.8797	87.97%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.6400	64.00%
Acute Oral Toxicity (c)	II	0.4026	40.26%
Estrogen receptor binding	+	0.8809	88.09%
Androgen receptor binding	-	0.5096	50.96%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.7782	77.82%
Aromatase binding	-	0.5098	50.98%
PPAR gamma	+	0.7087	70.87%
Honey bee toxicity	-	0.8568	85.68%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9904	99.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	96.37%	98.11%
CHEMBL3401	O75469	Pregnane X receptor	96.27%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.20%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.06%	95.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.79%	95.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.49%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.14%	94.00%
CHEMBL2581	P07339	Cathepsin D	81.97%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.04%	86.92%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.04%	94.42%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14825966
• LOTUS: LTS0266068
• wikiData: Q104967529