Thiazinotrienomycin E

Details

• Internal ID: c3b45ff9-8c43-49d2-a703-2c51a9fa8d6e
• Taxonomy: Phenylpropanoids and polyketides > Macrolactams
• IUPAC Name: [(8E,10E,16Z)-15,28-dihydroxy-5-methoxy-14,16-dimethyl-3,24-dioxo-22-thia-2,25-diazatricyclo[18.7.1.021,26]octacosa-1(27),6,8,10,16,20(28),21(26)-heptaen-13-yl] 2-(cyclohexanecarbonylamino)propanoate
• InChI: InChI=1S/C38H51N3O8S/c1-23-14-13-18-28-35(45)29(21-30-36(28)50-22-33(43)41-30)40-32(42)20-27(48-4)17-11-6-5-7-12-19-31(24(2)34(23)44)49-38(47)25(3)39-37(46)26-15-9-8-10-16-26/h5-7,11-12,14,17,21,24-27,31,34,44-45H,8-10,13,15-16,18-20,22H2,1-4H3,(H,39,46)(H,40,42)(H,41,43)/b6-5+,12-7+,17-11?,23-14-
• InChI Key: FZQITFWYBUDNRH-BCGPCUKQSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₅₁N₃O₈S
• Molecular Weight: 709.90 g/mol
• Exact Mass: 709.33968677 g/mol
• Topological Polar Surface Area (TPSA): 189.00 Ų
• XlogP: 5.30

Synonyms

• ((8E,10E,16Z)-15,28-dihydroxy-5-methoxy-14,16-dimethyl-3,24-dioxo-22-thia-2,25-diazatricyclo(18.7.1.021,26)octacosa-1(27),6,8,10,16,20(28),21(26)-heptaen-13-yl) 2-(cyclohexanecarbonylamino)propanoate
• [(8E,10E,16Z)-15,28-dihydroxy-5-methoxy-14,16-dimethyl-3,24-dioxo-22-thia-2,25-diazatricyclo[18.7.1.021,26]octacosa-1(27),6,8,10,16,20(28),21(26)-heptaen-13-yl] 2-(cyclohexanecarbonylamino)propanoate
• RefChem:189280
• CHEBI:199914

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

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	99.07%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.81%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	98.28%	89.63%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.97%	94.45%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	95.76%	93.03%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.63%	97.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.55%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.72%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	92.23%	91.19%
CHEMBL2535	P11166	Glucose transporter	91.98%	98.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.60%	93.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.49%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.46%	95.56%
CHEMBL2413	P32246	C-C chemokine receptor type 1	89.73%	89.50%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.08%	99.15%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.54%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.16%	96.47%
CHEMBL1937	Q92769	Histone deacetylase 2	86.98%	94.75%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.98%	91.07%
CHEMBL5255	O00206	Toll-like receptor 4	85.16%	92.50%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.67%	92.88%
CHEMBL3437	Q16853	Amine oxidase, copper containing	84.14%	94.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.09%	90.08%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.92%	96.90%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.33%	97.33%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	83.19%	95.71%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.84%	89.67%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.38%	89.00%
CHEMBL217	P14416	Dopamine D2 receptor	81.36%	95.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.64%	99.23%
CHEMBL213	P08588	Beta-1 adrenergic receptor	80.41%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.15%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583856
• LOTUS: LTS0193781
• wikiData: Q75068386