Necthreonin C

Details

• Internal ID: a8163d4e-7390-4e01-afb5-7ca57c863329
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]-N-[(2S)-1-[[(2S)-1-[[2-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• SMILES (Canonical): CCC(C)(C(=O)NCC(=O)NC(C(C)O)C(=O)NC(CC(C)C)CO)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(C)(C)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C
• SMILES (Isomeric): CC[C@@](C)(C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)C
• InChI: InChI=1S/C52H93N11O13/c1-18-52(17,48(75)53-25-38(67)58-40(32(11)65)45(72)56-34(26-64)22-27(2)3)62-43(70)36(24-29(6)7)57-44(71)37-20-19-21-63(37)49(76)51(15,16)61-46(73)39(30(8)9)59-41(68)31(10)54-47(74)50(13,14)60-42(69)35(23-28(4)5)55-33(12)66/h27-32,34-37,39-40,64-65H,18-26H2,1-17H3,(H,53,75)(H,54,74)(H,55,66)(H,56,72)(H,57,71)(H,58,67)(H,59,68)(H,60,69)(H,61,73)(H,62,70)/t31-,32+,34-,35-,36-,37-,39-,40-,52-/m0/s1
• InChI Key: HPYQEYSQQOWHIK-ZIEHNQADSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₉₃N₁₁O₁₃
• Molecular Weight: 1080.40 g/mol
• Exact Mass: 1079.69543206 g/mol
• Topological Polar Surface Area (TPSA): 352.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): -0.72
• H-Bond Acceptor: 13
• H-Bond Donor: 12
• Rotatable Bonds: 30

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7044	70.44%
Caco-2	-	0.8585	85.85%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5045	50.45%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8582	85.82%
OATP1B3 inhibitior	+	0.9214	92.14%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.9453	94.53%
P-glycoprotein inhibitior	+	0.7426	74.26%
P-glycoprotein substrate	+	0.8593	85.93%
CYP3A4 substrate	+	0.7281	72.81%
CYP2C9 substrate	-	0.7982	79.82%
CYP2D6 substrate	-	0.8357	83.57%
CYP3A4 inhibition	-	0.7980	79.80%
CYP2C9 inhibition	-	0.8917	89.17%
CYP2C19 inhibition	-	0.8000	80.00%
CYP2D6 inhibition	-	0.8901	89.01%
CYP1A2 inhibition	-	0.9193	91.93%
CYP2C8 inhibition	+	0.5408	54.08%
CYP inhibitory promiscuity	-	0.9307	93.07%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.6186	61.86%
Eye corrosion	-	0.9845	98.45%
Eye irritation	-	0.8974	89.74%
Skin irritation	-	0.7882	78.82%
Skin corrosion	-	0.9000	90.00%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4045	40.45%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.5657	56.57%
skin sensitisation	-	0.8802	88.02%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.4737	47.37%
Acute Oral Toxicity (c)	III	0.6426	64.26%
Estrogen receptor binding	+	0.7360	73.60%
Androgen receptor binding	+	0.7117	71.17%
Thyroid receptor binding	+	0.5786	57.86%
Glucocorticoid receptor binding	+	0.6464	64.64%
Aromatase binding	+	0.7050	70.50%
PPAR gamma	+	0.7652	76.52%
Honey bee toxicity	-	0.7823	78.23%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	-	0.6071	60.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.92%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.15%	97.25%
CHEMBL1914	P06276	Butyrylcholinesterase	99.13%	95.00%
CHEMBL220	P22303	Acetylcholinesterase	99.06%	94.45%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	98.60%	98.94%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.11%	98.33%
CHEMBL3837	P07711	Cathepsin L	97.86%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.18%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	96.48%	89.63%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.31%	93.56%
CHEMBL4588	P22894	Matrix metalloproteinase 8	96.19%	94.66%
CHEMBL321	P14780	Matrix metalloproteinase 9	95.86%	92.12%
CHEMBL237	P41145	Kappa opioid receptor	95.54%	98.10%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	95.46%	95.71%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	95.41%	100.00%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	95.36%	97.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	95.17%	97.14%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	94.88%	96.47%
CHEMBL3176	O43603	Galanin receptor 2	94.61%	98.89%
CHEMBL2514	O95665	Neurotensin receptor 2	94.09%	100.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	93.89%	93.10%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	93.71%	99.77%
CHEMBL333	P08253	Matrix metalloproteinase-2	93.34%	96.31%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.30%	97.29%
CHEMBL2664	P23526	Adenosylhomocysteinase	92.97%	86.67%
CHEMBL4227	P25090	Lipoxin A4 receptor	92.54%	100.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	92.05%	90.08%
CHEMBL259	P32245	Melanocortin receptor 4	91.45%	95.38%
CHEMBL3437	Q16853	Amine oxidase, copper containing	91.02%	94.00%
CHEMBL283	P08254	Matrix metalloproteinase 3	90.92%	97.29%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	90.90%	92.80%
CHEMBL3468	P55210	Caspase-7	90.49%	95.68%
CHEMBL340	P08684	Cytochrome P450 3A4	90.38%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.82%	97.09%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	89.58%	97.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	89.21%	96.90%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	89.06%	92.38%
CHEMBL221	P23219	Cyclooxygenase-1	88.98%	90.17%
CHEMBL4123	P30989	Neurotensin receptor 1	88.94%	96.67%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	88.83%	95.36%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.72%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.63%	94.45%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	88.35%	97.43%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	88.22%	97.47%
CHEMBL4801	P29466	Caspase-1	87.90%	96.85%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	87.89%	96.67%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	87.88%	83.14%
CHEMBL1873	P00750	Tissue-type plasminogen activator	87.72%	93.33%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	87.60%	95.52%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	87.50%	81.29%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	87.26%	88.42%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	87.24%	96.03%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.23%	94.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.15%	100.00%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	87.07%	89.33%
CHEMBL3691	Q13822	Autotaxin	86.84%	96.39%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.41%	93.04%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	86.21%	96.67%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.18%	91.24%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	86.04%	97.64%
CHEMBL236	P41143	Delta opioid receptor	86.02%	99.35%
CHEMBL255	P29275	Adenosine A2b receptor	85.99%	98.59%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.89%	98.75%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	85.21%	90.93%
CHEMBL4015	P41597	C-C chemokine receptor type 2	84.47%	98.57%
CHEMBL2094135	Q96BI3	Gamma-secretase	84.15%	98.05%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	83.97%	98.24%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	83.89%	97.23%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	83.88%	90.24%
CHEMBL1075317	P61964	WD repeat-containing protein 5	83.76%	96.33%
CHEMBL4073	P09237	Matrix metalloproteinase 7	83.50%	97.56%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	82.96%	96.37%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.80%	95.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.79%	90.71%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	82.49%	87.16%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.00%	95.83%
CHEMBL2083	P15090	Fatty acid binding protein adipocyte	81.61%	95.71%
CHEMBL332	P03956	Matrix metalloproteinase-1	81.58%	94.50%
CHEMBL3055	P50613	Cyclin-dependent kinase 7	81.17%	81.88%
CHEMBL3776	Q14790	Caspase-8	80.97%	97.06%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.71%	95.89%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.68%	82.38%
CHEMBL206	P03372	Estrogen receptor alpha	80.65%	97.64%
CHEMBL234	P35462	Dopamine D3 receptor	80.52%	90.48%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.44%	92.88%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	80.35%	82.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590863
• LOTUS: LTS0189196
• wikiData: Q105032053