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

Details

• Internal ID: 28eff522-99c4-4305-8fbc-3dacf5318bf0
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: methyl 8,10-dichloro-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate
• InChI: InChI=1S/C17H12Cl2O7/c1-5-10-15(12(19)13(21)11(5)18)26-14-6(2)9(16(22)24-3)7(20)4-8(14)25-17(10)23/h4,20-21H,1-3H3
• InChI Key: RZYQLUPPJFXCIZ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₂Cl₂O₇
• Molecular Weight: 399.20 g/mol
• Exact Mass: 397.9960081 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 4.13
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 1

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	+	0.6451	64.51%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5127	51.27%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	-	0.7066	70.66%
OATP1B3 inhibitior	-	0.6153	61.53%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6339	63.39%
P-glycoprotein inhibitior	-	0.8234	82.34%
P-glycoprotein substrate	-	0.8951	89.51%
CYP3A4 substrate	+	0.6232	62.32%
CYP2C9 substrate	-	0.5773	57.73%
CYP2D6 substrate	-	0.8787	87.87%
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	+	0.7399	73.99%
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	+	0.6521	65.21%
Skin irritation	-	0.7290	72.90%
Skin corrosion	-	0.9473	94.73%
Ames mutagenesis	-	0.6577	65.77%
Human Ether-a-go-go-Related Gene inhibition	-	0.4596	45.96%
Micronuclear	+	0.7474	74.74%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.8797	87.97%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.5869	58.69%
Acute Oral Toxicity (c)	II	0.4026	40.26%
Estrogen receptor binding	+	0.8839	88.39%
Androgen receptor binding	+	0.5274	52.74%
Thyroid receptor binding	-	0.5371	53.71%
Glucocorticoid receptor binding	+	0.7594	75.94%
Aromatase binding	+	0.5340	53.40%
PPAR gamma	+	0.7449	74.49%
Honey bee toxicity	-	0.9333	93.33%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.12%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	95.04%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.72%	94.45%
CHEMBL2581	P07339	Cathepsin D	91.12%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.15%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.14%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.22%	86.33%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	86.24%	90.93%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	85.91%	94.80%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	83.09%	94.42%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	80.55%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163067530
• LOTUS: LTS0180414
• wikiData: Q104389309