Chloroisosulochrin

Details

• Internal ID: e77dc021-1d0b-43ec-900f-e9bf71ce597e
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzophenones
• IUPAC Name: methyl 4-chloro-2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxy-5-methoxybenzoate
• InChI: InChI=1S/C17H15ClO7/c1-7-4-9(19)13(10(20)5-7)15(21)12-8(17(23)25-3)6-11(24-2)14(18)16(12)22/h4-6,19-20,22H,1-3H3
• InChI Key: OBRJGCZFPGAOSK-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₅ClO₇
• Molecular Weight: 366.70 g/mol
• Exact Mass: 366.0506305 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 2.79
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

• methyl 4-chloro-2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxy-5-methoxybenzoate
• RefChem:125428
• CHEBI:212829

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9535	95.35%
Caco-2	+	0.8435	84.35%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8535	85.35%
OATP2B1 inhibitior	-	0.7120	71.20%
OATP1B1 inhibitior	+	0.8715	87.15%
OATP1B3 inhibitior	-	0.3945	39.45%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5239	52.39%
P-glycoprotein inhibitior	-	0.6818	68.18%
P-glycoprotein substrate	-	0.8972	89.72%
CYP3A4 substrate	+	0.5302	53.02%
CYP2C9 substrate	-	0.8251	82.51%
CYP2D6 substrate	-	0.8622	86.22%
CYP3A4 inhibition	-	0.8940	89.40%
CYP2C9 inhibition	-	0.6563	65.63%
CYP2C19 inhibition	-	0.8031	80.31%
CYP2D6 inhibition	-	0.9020	90.20%
CYP1A2 inhibition	-	0.5946	59.46%
CYP2C8 inhibition	+	0.6026	60.26%
CYP inhibitory promiscuity	-	0.6173	61.73%
UGT catelyzed	-	0.5638	56.38%
Carcinogenicity (binary)	-	0.6364	63.64%
Carcinogenicity (trinary)	Non-required	0.4978	49.78%
Eye corrosion	-	0.9863	98.63%
Eye irritation	+	0.7757	77.57%
Skin irritation	-	0.7254	72.54%
Skin corrosion	-	0.9030	90.30%
Ames mutagenesis	-	0.7637	76.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6007	60.07%
Micronuclear	+	0.6274	62.74%
Hepatotoxicity	+	0.6940	69.40%
skin sensitisation	-	0.8792	87.92%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.6428	64.28%
Acute Oral Toxicity (c)	II	0.4685	46.85%
Estrogen receptor binding	+	0.8023	80.23%
Androgen receptor binding	+	0.6091	60.91%
Thyroid receptor binding	+	0.6199	61.99%
Glucocorticoid receptor binding	+	0.7807	78.07%
Aromatase binding	+	0.5564	55.64%
PPAR gamma	+	0.8116	81.16%
Honey bee toxicity	-	0.9354	93.54%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6434	64.34%
Fish aquatic toxicity	+	0.9964	99.64%

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	97.86%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.24%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.21%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	89.79%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.48%	95.50%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	88.40%	94.42%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.40%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	83.82%	91.19%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	83.68%	96.00%
CHEMBL3194	P02766	Transthyretin	83.66%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.50%	86.33%
CHEMBL4208	P20618	Proteasome component C5	83.34%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.82%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.93%	96.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.72%	96.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.30%	99.15%

Plants that contains it

• Rhizophora apiculata

Cross-Links

• PubChem: 11100659
• LOTUS: LTS0176385
• wikiData: Q77494899