(2-Hydroxy-18-methyl-11,17-dioxo-5-oxa-13,14,15,16-tetrathia-10,18-diazatetracyclo[10.4.2.01,10.03,9]octadeca-3,6-dien-8-yl) 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate

Details

• Internal ID: 10be7abb-6cc6-4b89-adbf-a218ccc7323b
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylethers
• IUPAC Name: (2-hydroxy-18-methyl-11,17-dioxo-5-oxa-13,14,15,16-tetrathia-10,18-diazatetracyclo[10.4.2.01,10.03,9]octadeca-3,6-dien-8-yl) 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate
• SMILES (Canonical): CN1C2C(=O)N3C4C(C=COC=C4C(C3(C1=O)SSSS2)O)OC(=O)C5=CC(=C(C=C5)OC)OC6=C(C=CC(=C6)C=O)O
• SMILES (Isomeric): CN1C2C(=O)N3C4C(C=COC=C4C(C3(C1=O)SSSS2)O)OC(=O)C5=CC(=C(C=C5)OC)OC6=C(C=CC(=C6)C=O)O
• InChI: InChI=1S/C27H22N2O10S4/c1-28-24-23(33)29-21-15(22(32)27(29,26(28)35)41-43-42-40-24)12-37-8-7-18(21)39-25(34)14-4-6-17(36-2)20(10-14)38-19-9-13(11-30)3-5-16(19)31/h3-12,18,21-22,24,31-32H,1-2H3
• InChI Key: GGRMGMVFFCJIEH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₂₂N₂O₁₀S₄
• Molecular Weight: 662.70 g/mol
• Exact Mass: 662.01572960 g/mol
• Topological Polar Surface Area (TPSA): 253.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 3.72
• H-Bond Acceptor: 14
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6968	69.68%
Caco-2	-	0.8354	83.54%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4661	46.61%
OATP2B1 inhibitior	-	0.7119	71.19%
OATP1B1 inhibitior	+	0.8231	82.31%
OATP1B3 inhibitior	+	0.9327	93.27%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9557	95.57%
P-glycoprotein inhibitior	+	0.7984	79.84%
P-glycoprotein substrate	+	0.6828	68.28%
CYP3A4 substrate	+	0.7175	71.75%
CYP2C9 substrate	-	0.7971	79.71%
CYP2D6 substrate	-	0.8362	83.62%
CYP3A4 inhibition	-	0.7381	73.81%
CYP2C9 inhibition	-	0.5786	57.86%
CYP2C19 inhibition	-	0.5780	57.80%
CYP2D6 inhibition	-	0.8162	81.62%
CYP1A2 inhibition	-	0.6995	69.95%
CYP2C8 inhibition	+	0.7872	78.72%
CYP inhibitory promiscuity	-	0.6615	66.15%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5565	55.65%
Eye corrosion	-	0.9811	98.11%
Eye irritation	-	0.9260	92.60%
Skin irritation	-	0.7650	76.50%
Skin corrosion	-	0.9202	92.02%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5239	52.39%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.8365	83.65%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.6119	61.19%
Acute Oral Toxicity (c)	III	0.5740	57.40%
Estrogen receptor binding	+	0.8429	84.29%
Androgen receptor binding	+	0.7383	73.83%
Thyroid receptor binding	+	0.5988	59.88%
Glucocorticoid receptor binding	+	0.8055	80.55%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.8028	80.28%
Honey bee toxicity	-	0.7428	74.28%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5266	52.66%
Fish aquatic toxicity	+	0.9893	98.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.87%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.99%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	96.79%	91.49%
CHEMBL3194	P02766	Transthyretin	95.96%	90.71%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	95.28%	80.78%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.78%	96.09%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	93.03%	98.11%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.75%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.36%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.04%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.20%	99.17%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.15%	89.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.55%	96.00%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	87.54%	97.31%
CHEMBL4208	P20618	Proteasome component C5	87.47%	90.00%
CHEMBL3891	P07384	Calpain 1	84.32%	93.04%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.94%	94.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.19%	91.19%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.86%	93.40%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.09%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.52%	95.89%
CHEMBL204	P00734	Thrombin	81.46%	96.01%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.45%	99.23%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.35%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75110860
• LOTUS: LTS0219521
• wikiData: Q104167151