Methyl 4,17,19-trihydroxy-11-methyl-2,6,13-trioxo-12-oxa-6lambda4-thiatricyclo[13.4.0.03,7]nonadeca-1(15),16,18-triene-4-carboxylate

Details

• Internal ID: 2a5a4e72-1ec5-487d-83cd-2024907e7d3b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
• IUPAC Name: methyl 4,17,19-trihydroxy-11-methyl-2,6,13-trioxo-12-oxa-6lambda4-thiatricyclo[13.4.0.03,7]nonadeca-1(15),16,18-triene-4-carboxylate
• InChI: InChI=1S/C20H24O9S/c1-10-4-3-5-14-17(20(26,9-30(14)27)19(25)28-2)18(24)16-11(7-15(23)29-10)6-12(21)8-13(16)22/h6,8,10,14,17,21-22,26H,3-5,7,9H2,1-2H3
• InChI Key: NJWKUAGULZJZDD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₉S
• Molecular Weight: 440.50 g/mol
• Exact Mass: 440.11410351 g/mol
• Topological Polar Surface Area (TPSA): 167.00 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 0.59
• H-Bond Acceptor: 9
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9452	94.52%
Caco-2	-	0.5639	56.39%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.4479	44.79%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8369	83.69%
OATP1B3 inhibitior	+	0.9307	93.07%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8266	82.66%
P-glycoprotein inhibitior	-	0.6018	60.18%
P-glycoprotein substrate	-	0.6492	64.92%
CYP3A4 substrate	+	0.6737	67.37%
CYP2C9 substrate	+	0.8182	81.82%
CYP2D6 substrate	-	0.8715	87.15%
CYP3A4 inhibition	-	0.5056	50.56%
CYP2C9 inhibition	-	0.7789	77.89%
CYP2C19 inhibition	-	0.7084	70.84%
CYP2D6 inhibition	-	0.8873	88.73%
CYP1A2 inhibition	-	0.6475	64.75%
CYP2C8 inhibition	+	0.5610	56.10%
CYP inhibitory promiscuity	-	0.9228	92.28%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6900	69.00%
Carcinogenicity (trinary)	Non-required	0.6391	63.91%
Eye corrosion	-	0.9755	97.55%
Eye irritation	-	0.9036	90.36%
Skin irritation	-	0.7566	75.66%
Skin corrosion	-	0.9090	90.90%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5594	55.94%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.8215	82.15%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.5684	56.84%
Acute Oral Toxicity (c)	III	0.5500	55.00%
Estrogen receptor binding	+	0.7469	74.69%
Androgen receptor binding	+	0.8271	82.71%
Thyroid receptor binding	-	0.6231	62.31%
Glucocorticoid receptor binding	+	0.8338	83.38%
Aromatase binding	+	0.5209	52.09%
PPAR gamma	+	0.5205	52.05%
Honey bee toxicity	-	0.8556	85.56%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9816	98.16%

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	98.95%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	92.64%	96.38%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	92.35%	91.07%
CHEMBL2581	P07339	Cathepsin D	91.90%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	91.69%	91.19%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.44%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.15%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.80%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.64%	99.15%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.38%	97.09%
CHEMBL4208	P20618	Proteasome component C5	89.06%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.62%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.03%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.34%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.91%	94.00%
CHEMBL5255	O00206	Toll-like receptor 4	85.60%	92.50%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	85.55%	96.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.89%	92.62%
CHEMBL2535	P11166	Glucose transporter	82.62%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.42%	95.89%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	82.10%	85.00%
CHEMBL301	P24941	Cyclin-dependent kinase 2	82.05%	91.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.63%	90.71%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	81.19%	80.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.89%	86.92%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162816073
• LOTUS: LTS0009366
• wikiData: Q105180348