Amythiamicin C

Details

• Internal ID: f3a37cb9-87f7-4d57-84a2-3623291e2ddb
• Taxonomy: Phenylpropanoids and polyketides > Macrolactams
• IUPAC Name: (1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl)methyl 2-[21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25,35-di(propan-2-yl)-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxylate
• InChI: InChI=1S/C50H50N14O9S6/c1-20(2)35-47-59-30(18-78-47)45-56-27(15-75-45)38-23(9-10-24(53-38)44-60-31(19-76-44)50(72)73-14-26-49(71)64-11-7-8-32(64)41(69)55-26)43-57-29(17-74-43)40(68)54-25(12-33(65)51-6)46-63-37(22(5)79-46)42(70)62-36(21(3)4)48-58-28(16-77-48)39(67)52-13-34(66)61-35/h9-10,15-21,25-26,32,35-36H,7-8,11-14H2,1-6H3,(H,51,65)(H,52,67)(H,54,68)(H,55,69)(H,61,66)(H,62,70)
• InChI Key: RVTQSVRTXQTCKX-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₅₀N₁₄O₉S₆
• Molecular Weight: 1183.40 g/mol
• Exact Mass: 1182.22094627 g/mol
• Topological Polar Surface Area (TPSA): 481.00 Ų
• XlogP: 4.40

Synonyms

• 156620-47-2

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
CHEMBL2581	P07339	Cathepsin D	99.48%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.12%	96.09%
CHEMBL3524	P56524	Histone deacetylase 4	99.04%	92.97%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	96.85%	93.03%
CHEMBL2094135	Q96BI3	Gamma-secretase	94.45%	98.05%
CHEMBL213	P08588	Beta-1 adrenergic receptor	93.49%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.75%	99.23%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	91.70%	95.34%
CHEMBL255	P29275	Adenosine A2b receptor	91.10%	98.59%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.76%	93.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.51%	90.71%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	90.49%	96.90%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	90.17%	96.39%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	89.50%	96.67%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.27%	94.00%
CHEMBL284	P27487	Dipeptidyl peptidase IV	89.12%	95.69%
CHEMBL2443	P49862	Kallikrein 7	87.74%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.24%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.04%	91.11%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	86.85%	97.64%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.80%	90.08%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.67%	91.24%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.67%	99.15%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	86.13%	98.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.10%	95.17%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.07%	89.62%
CHEMBL4208	P20618	Proteasome component C5	85.22%	90.00%
CHEMBL226	P30542	Adenosine A1 receptor	84.95%	95.93%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	84.59%	82.38%
CHEMBL3384	Q16512	Protein kinase N1	83.34%	80.71%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.31%	97.33%
CHEMBL1801	P00747	Plasminogen	82.86%	92.44%
CHEMBL3012	Q13946	Phosphodiesterase 7A	82.58%	99.29%
CHEMBL2243	O00519	Anandamide amidohydrolase	82.28%	97.53%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	81.92%	97.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.75%	95.89%
CHEMBL4073	P09237	Matrix metalloproteinase 7	81.24%	97.56%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.86%	96.38%
CHEMBL3691	Q13822	Autotaxin	80.71%	96.39%
CHEMBL5028	O14672	ADAM10	80.64%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 198794
• LOTUS: LTS0018583
• wikiData: Q75069076