Methyl 5,14-dihydroxy-7-methyl-3-oxo-10,16-dioxa-12-thiatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4,6,8-tetraene-13-carboxylate

Details

• Internal ID: ecf1cff0-0ae9-4c14-ab8a-da3d67a4fcf3
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: methyl 5,14-dihydroxy-7-methyl-3-oxo-10,16-dioxa-12-thiatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4,6,8-tetraene-13-carboxylate
• SMILES (Canonical): CC1=CC(=C2C(=C1)OC3=C(C2=O)C4CC(C(O4)(S3)C(=O)OC)O)O
• SMILES (Isomeric): CC1=CC(=C2C(=C1)OC3=C(C2=O)C4CC(C(O4)(S3)C(=O)OC)O)O
• InChI: InChI=1S/C16H14O7S/c1-6-3-7(17)11-8(4-6)22-14-12(13(11)19)9-5-10(18)16(23-9,24-14)15(20)21-2/h3-4,9-10,17-18H,5H2,1-2H3
• InChI Key: ZAJGJRDUCPFVRJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₇S
• Molecular Weight: 350.30 g/mol
• Exact Mass: 350.04602395 g/mol
• Topological Polar Surface Area (TPSA): 128.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 1.60
• H-Bond Acceptor: 8
• 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	+	0.9072	90.72%
Caco-2	+	0.5750	57.50%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6232	62.32%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9202	92.02%
OATP1B3 inhibitior	+	0.8193	81.93%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5978	59.78%
P-glycoprotein inhibitior	-	0.7395	73.95%
P-glycoprotein substrate	-	0.6869	68.69%
CYP3A4 substrate	+	0.6594	65.94%
CYP2C9 substrate	-	0.5736	57.36%
CYP2D6 substrate	-	0.8528	85.28%
CYP3A4 inhibition	-	0.5541	55.41%
CYP2C9 inhibition	-	0.8916	89.16%
CYP2C19 inhibition	-	0.5775	57.75%
CYP2D6 inhibition	-	0.8755	87.55%
CYP1A2 inhibition	-	0.7080	70.80%
CYP2C8 inhibition	+	0.4937	49.37%
CYP inhibitory promiscuity	-	0.7844	78.44%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4655	46.55%
Eye corrosion	-	0.9851	98.51%
Eye irritation	-	0.6587	65.87%
Skin irritation	-	0.7834	78.34%
Skin corrosion	-	0.9333	93.33%
Ames mutagenesis	+	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6110	61.10%
Micronuclear	+	0.8459	84.59%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8219	82.19%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.7848	78.48%
Acute Oral Toxicity (c)	III	0.4546	45.46%
Estrogen receptor binding	+	0.6834	68.34%
Androgen receptor binding	+	0.7717	77.17%
Thyroid receptor binding	-	0.5149	51.49%
Glucocorticoid receptor binding	+	0.7716	77.16%
Aromatase binding	-	0.5453	54.53%
PPAR gamma	+	0.7487	74.87%
Honey bee toxicity	-	0.8050	80.50%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9498	94.98%

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	99.36%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.64%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.82%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.49%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	91.94%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.81%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.73%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	90.63%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.59%	94.45%
CHEMBL5408	Q9UHD2	Serine/threonine-protein kinase TBK1	87.95%	90.48%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.27%	96.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.05%	91.07%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.22%	91.24%
CHEMBL2581	P07339	Cathepsin D	85.85%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.80%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.87%	86.33%
CHEMBL4040	P28482	MAP kinase ERK2	83.70%	83.82%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.83%	92.88%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	82.08%	85.11%
CHEMBL4530	P00488	Coagulation factor XIII	82.00%	96.00%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	81.76%	94.97%
CHEMBL3401	O75469	Pregnane X receptor	81.64%	94.73%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	81.57%	95.64%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.46%	94.08%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.11%	90.71%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.41%	93.03%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	80.28%	97.53%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	80.19%	81.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162913151
• LOTUS: LTS0139948
• wikiData: Q104202244