Thiazomycin E3

Details

• Internal ID: 61a8e0dd-c480-4cc7-8951-c06c8e7d830a
• Taxonomy: Organoheterocyclic compounds > Azoles > Thiazoles > 2,4-disubstituted thiazoles
• IUPAC Name: (2S,3S)-3-[(12S,19S,29S)-5-(4-carbamoyl-1,3-thiazol-2-yl)-4-hydroxy-29-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-26-(1-methoxyethylidene)-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2,4,6,8,11(38),15,18(37),22,25(36),32-undecaen-19-yl]-2,3-dihydroxypropanoic acid
• InChI: InChI=1S/C38H35N11O13S5/c1-11(51)21-32(59)48-22(12(2)62-3)35-44-19(10-66-35)31(58)49-25(26(53)27(54)38(60)61)37-45-17(9-67-37)29(56)40-14(5-50)34-41-15(6-64-34)23-13(33-43-18(8-63-33)30(57)47-21)4-20(52)24(46-23)36-42-16(7-65-36)28(39)55/h4,6-11,14,21,25-27,50-54H,5H2,1-3H3,(H2,39,55)(H,40,56)(H,47,57)(H,48,59)(H,49,58)(H,60,61)/t11-,14+,21+,25+,26+,27+/m1/s1
• InChI Key: JOFGHASJDDDCJI-QEIUBEKMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₃₅N₁₁O₁₃S₅
• Molecular Weight: 1014.10 g/mol
• Exact Mass: 1013.10193608 g/mol
• Topological Polar Surface Area (TPSA): 526.00 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): 0.85
• H-Bond Acceptor: 23
• H-Bond Donor: 11
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7582	75.82%
Caco-2	-	0.8607	86.07%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5895	58.95%
OATP2B1 inhibitior	+	0.5656	56.56%
OATP1B1 inhibitior	+	0.8363	83.63%
OATP1B3 inhibitior	+	0.9322	93.22%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9111	91.11%
BSEP inhibitior	+	0.9070	90.70%
P-glycoprotein inhibitior	+	0.7430	74.30%
P-glycoprotein substrate	+	0.8049	80.49%
CYP3A4 substrate	+	0.6997	69.97%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8704	87.04%
CYP3A4 inhibition	-	0.8764	87.64%
CYP2C9 inhibition	-	0.7209	72.09%
CYP2C19 inhibition	-	0.7110	71.10%
CYP2D6 inhibition	-	0.9038	90.38%
CYP1A2 inhibition	-	0.7435	74.35%
CYP2C8 inhibition	+	0.7550	75.50%
CYP inhibitory promiscuity	-	0.8387	83.87%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6022	60.22%
Eye corrosion	-	0.9847	98.47%
Eye irritation	-	0.9016	90.16%
Skin irritation	-	0.7818	78.18%
Skin corrosion	-	0.9282	92.82%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6688	66.88%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	-	0.5072	50.72%
skin sensitisation	-	0.8410	84.10%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.7230	72.30%
Acute Oral Toxicity (c)	III	0.5885	58.85%
Estrogen receptor binding	+	0.7682	76.82%
Androgen receptor binding	+	0.7458	74.58%
Thyroid receptor binding	+	0.6299	62.99%
Glucocorticoid receptor binding	+	0.6230	62.30%
Aromatase binding	+	0.6554	65.54%
PPAR gamma	+	0.7442	74.42%
Honey bee toxicity	-	0.7281	72.81%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7356	73.56%
Fish aquatic toxicity	-	0.4012	40.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.94%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.42%	91.11%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	98.17%	93.03%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.29%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.87%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	96.35%	99.15%
CHEMBL2581	P07339	Cathepsin D	96.31%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	94.68%	94.75%
CHEMBL2243	O00519	Anandamide amidohydrolase	93.47%	97.53%
CHEMBL230	P35354	Cyclooxygenase-2	93.27%	89.63%
CHEMBL213	P08588	Beta-1 adrenergic receptor	91.98%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.51%	99.23%
CHEMBL3384	Q16512	Protein kinase N1	90.55%	80.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.11%	94.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.41%	95.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.25%	90.71%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.25%	95.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.34%	86.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.85%	96.90%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.73%	99.17%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	85.27%	92.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.58%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	83.98%	91.19%
CHEMBL2094135	Q96BI3	Gamma-secretase	83.96%	98.05%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.55%	96.38%
CHEMBL2996	Q05655	Protein kinase C delta	82.03%	97.79%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.94%	100.00%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	81.08%	83.10%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.88%	97.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.78%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.46%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 136647000
• LOTUS: LTS0240065
• wikiData: Q77504257