Thiazinotrienomycin B

Details

• Internal ID: 76e8504a-ac38-4a27-8be4-cb7a053a0b69
• Taxonomy: Phenylpropanoids and polyketides > Macrolactams
• IUPAC Name: [(4Z,10E,12E)-6,28-dihydroxy-16-methoxy-5,7-dimethyl-18,24-dioxo-22-thia-19,25-diazatricyclo[18.7.1.021,26]octacosa-1(27),4,10,12,14,20(28),21(26)-heptaen-8-yl] 2-(cyclohexanecarbonylamino)propanoate
• InChI: InChI=1S/C38H51N3O8S/c1-23-14-13-17-27-20-29-36(50-22-32(43)40-29)33(35(27)45)41-31(42)21-28(48-4)18-11-6-5-7-12-19-30(24(2)34(23)44)49-38(47)25(3)39-37(46)26-15-9-8-10-16-26/h5-7,11-12,14,18,20,24-26,28,30,34,44-45H,8-10,13,15-17,19,21-22H2,1-4H3,(H,39,46)(H,40,43)(H,41,42)/b6-5+,12-7+,18-11?,23-14-
• InChI Key: NRAZLFGRQJQEJK-BKOAXCBTSA-N
• Popularity: 4 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

There are no found synonyms.

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	98.97%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.77%	94.45%
CHEMBL2581	P07339	Cathepsin D	98.20%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	98.15%	89.63%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	96.56%	93.03%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.73%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.13%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.24%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	93.18%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.90%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	91.89%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.83%	97.25%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.20%	96.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.95%	93.56%
CHEMBL217	P14416	Dopamine D2 receptor	90.83%	95.62%
CHEMBL2535	P11166	Glucose transporter	89.70%	98.75%
CHEMBL2413	P32246	C-C chemokine receptor type 1	89.08%	89.50%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	88.80%	95.71%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.29%	91.07%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.10%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.08%	99.15%
CHEMBL3437	Q16853	Amine oxidase, copper containing	85.73%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.58%	95.89%
CHEMBL213	P08588	Beta-1 adrenergic receptor	84.08%	95.56%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.27%	96.90%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.96%	97.33%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.81%	93.04%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	82.65%	89.67%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.16%	91.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.89%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.22%	99.23%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.00%	92.88%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	80.95%	83.10%
CHEMBL5255	O00206	Toll-like receptor 4	80.86%	92.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583925
• LOTUS: LTS0099416
• wikiData: Q75069298