2-[2-[12-(2,3-dihydroxybutan-2-yl)-14,21,28,31-tetrahydroxy-29-(1-hydroxyethyl)-26-(methoxymethylidene)-19-propan-2-yl-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(7),3,5,8,11(38),13,15,18(37),20,22,25(36),27,30,32-pentadecaen-5-yl]-1,3-thiazol-4-yl]-N-(1-methoxy-1-oxobut-2-en-2-yl)-1,3-thiazole-4-carboximidic acid

Details

• Internal ID: 4d123237-1955-4f1a-bf89-21b98c9b3b65
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
• IUPAC Name: 2-[2-[12-(2,3-dihydroxybutan-2-yl)-14,21,28,31-tetrahydroxy-29-(1-hydroxyethyl)-26-(methoxymethylidene)-19-propan-2-yl-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(7),3,5,8,11(38),13,15,18(37),20,22,25(36),27,30,32-pentadecaen-5-yl]-1,3-thiazol-4-yl]-N-(1-methoxy-1-oxobut-2-en-2-yl)-1,3-thiazole-4-carboximidic acid
• InChI: InChI=1S/C48H48N12O11S6/c1-9-23(47(68)71-8)50-36(63)27-15-74-44(55-27)31-18-75-42(57-31)24-11-10-22-34(49-24)26-13-77-46(52-26)35(48(6,69)21(5)62)60-39(66)30-17-76-45(56-30)32(19(2)3)58-37(64)29-16-73-43(54-29)25(12-70-7)51-40(67)33(20(4)61)59-38(65)28-14-72-41(22)53-28/h9-21,32-33,35,61-62,69H,1-8H3,(H,50,63)(H,51,67)(H,58,64)(H,59,65)(H,60,66)
• InChI Key: DLESJQYHVXNXOP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₄₈N₁₂O₁₁S₆
• Molecular Weight: 1161.40 g/mol
• Exact Mass: 1160.18897744 g/mol
• Topological Polar Surface Area (TPSA): 519.00 Ų
• XlogP: 6.20

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
CHEMBL2581	P07339	Cathepsin D	96.91%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.84%	96.09%
CHEMBL284	P27487	Dipeptidyl peptidase IV	95.04%	95.69%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	93.25%	93.03%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.59%	99.15%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.12%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.85%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.82%	86.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	88.95%	96.90%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.31%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.19%	90.71%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	87.70%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	87.07%	94.73%
CHEMBL2243	O00519	Anandamide amidohydrolase	86.32%	97.53%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.26%	99.17%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.32%	97.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.51%	95.50%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.28%	89.34%
CHEMBL2535	P11166	Glucose transporter	82.27%	98.75%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	82.15%	94.97%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.79%	92.62%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	81.49%	96.47%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	81.31%	95.71%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.19%	94.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.08%	95.56%
CHEMBL213	P08588	Beta-1 adrenergic receptor	80.94%	95.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.57%	100.00%
CHEMBL5028	O14672	ADAM10	80.20%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163186139
• LOTUS: LTS0121631
• wikiData: Q103818490