Necthreonin B

Details

• Internal ID: 88bb257e-a1d5-45b0-8a8a-b2b24bd7ab1f
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2S)-1-[2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]-N-[(2S)-1-[[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-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• SMILES (Canonical): CCC(C)C(C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)NC(C(C)O)C(=O)NC(CC(C)C)CO)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C
• SMILES (Isomeric): CC[C@H](C)[C@@H](C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NC(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](C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)C
• InChI: InChI=1S/C52H93N11O13/c1-18-30(8)39(59-41(68)31(9)54-48(75)51(14,15)61-42(69)35(23-28(4)5)55-33(11)66)46(73)62-52(16,17)49(76)63-21-19-20-37(63)44(71)57-36(24-29(6)7)43(70)60-50(12,13)47(74)53-25-38(67)58-40(32(10)65)45(72)56-34(26-64)22-27(2)3/h27-32,34-37,39-40,64-65H,18-26H2,1-17H3,(H,53,74)(H,54,75)(H,55,66)(H,56,72)(H,57,71)(H,58,67)(H,59,68)(H,60,70)(H,61,69)(H,62,73)/t30-,31-,32+,34-,35-,36-,37-,39-,40-/m0/s1
• InChI Key: JVWFXNQZHLAOER-ZXARFVTMSA-N
• Popularity: 1 reference 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: 1.90
• 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	+	0.6099	60.99%
Caco-2	-	0.8587	85.87%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4777	47.77%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8603	86.03%
OATP1B3 inhibitior	+	0.9270	92.70%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9184	91.84%
P-glycoprotein inhibitior	+	0.7423	74.23%
P-glycoprotein substrate	+	0.8596	85.96%
CYP3A4 substrate	+	0.7239	72.39%
CYP2C9 substrate	-	0.7982	79.82%
CYP2D6 substrate	-	0.8357	83.57%
CYP3A4 inhibition	-	0.7514	75.14%
CYP2C9 inhibition	-	0.8919	89.19%
CYP2C19 inhibition	-	0.7961	79.61%
CYP2D6 inhibition	-	0.8890	88.90%
CYP1A2 inhibition	-	0.8953	89.53%
CYP2C8 inhibition	+	0.5090	50.90%
CYP inhibitory promiscuity	-	0.9070	90.70%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.6209	62.09%
Eye corrosion	-	0.9844	98.44%
Eye irritation	-	0.8975	89.75%
Skin irritation	-	0.7881	78.81%
Skin corrosion	-	0.8997	89.97%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3859	38.59%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.5657	56.57%
skin sensitisation	-	0.8744	87.44%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.5226	52.26%
Acute Oral Toxicity (c)	III	0.6506	65.06%
Estrogen receptor binding	+	0.7255	72.55%
Androgen receptor binding	+	0.6908	69.08%
Thyroid receptor binding	+	0.5780	57.80%
Glucocorticoid receptor binding	+	0.6491	64.91%
Aromatase binding	+	0.6991	69.91%
PPAR gamma	+	0.7745	77.45%
Honey bee toxicity	-	0.7988	79.88%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6238	62.38%
Fish aquatic toxicity	-	0.7456	74.56%

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%
CHEMBL3837	P07711	Cathepsin L	99.52%	96.61%
CHEMBL230	P35354	Cyclooxygenase-2	98.90%	89.63%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	98.81%	98.94%
CHEMBL1914	P06276	Butyrylcholinesterase	98.08%	95.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	97.87%	98.33%
CHEMBL220	P22303	Acetylcholinesterase	97.80%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.75%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.72%	97.25%
CHEMBL4588	P22894	Matrix metalloproteinase 8	96.39%	94.66%
CHEMBL2514	O95665	Neurotensin receptor 2	96.19%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.12%	93.56%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	95.63%	97.50%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	95.44%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	95.34%	98.10%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	94.99%	97.14%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	94.23%	97.43%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	94.19%	99.77%
CHEMBL3176	O43603	Galanin receptor 2	93.98%	98.89%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.67%	95.17%
CHEMBL340	P08684	Cytochrome P450 3A4	93.65%	91.19%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	93.64%	97.21%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	93.58%	95.52%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.24%	97.29%
CHEMBL321	P14780	Matrix metalloproteinase 9	93.04%	92.12%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	92.93%	95.71%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.55%	96.47%
CHEMBL221	P23219	Cyclooxygenase-1	92.45%	90.17%
CHEMBL2664	P23526	Adenosylhomocysteinase	92.43%	86.67%
CHEMBL4227	P25090	Lipoxin A4 receptor	92.43%	100.00%
CHEMBL4123	P30989	Neurotensin receptor 1	91.98%	96.67%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.62%	96.95%
CHEMBL333	P08253	Matrix metalloproteinase-2	91.38%	96.31%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	90.74%	97.47%
CHEMBL3437	Q16853	Amine oxidase, copper containing	90.49%	94.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.26%	90.08%
CHEMBL259	P32245	Melanocortin receptor 4	89.97%	95.38%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	89.65%	96.67%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.58%	97.09%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	89.47%	96.03%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	89.23%	93.04%
CHEMBL283	P08254	Matrix metalloproteinase 3	89.15%	97.29%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	88.84%	83.14%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	88.66%	95.36%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	88.57%	96.90%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.41%	100.00%
CHEMBL4801	P29466	Caspase-1	88.38%	96.85%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	88.03%	97.64%
CHEMBL3055	P50613	Cyclin-dependent kinase 7	87.63%	81.88%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	87.59%	96.67%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	87.58%	88.42%
CHEMBL1873	P00750	Tissue-type plasminogen activator	87.31%	93.33%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	87.17%	93.10%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.13%	94.33%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	87.02%	97.23%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	86.83%	90.93%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	86.70%	97.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.37%	96.00%
CHEMBL3691	Q13822	Autotaxin	86.01%	96.39%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	85.81%	92.38%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.71%	92.86%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	85.66%	81.29%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	84.11%	87.16%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.85%	92.88%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.71%	98.75%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	83.25%	82.38%
CHEMBL2094135	Q96BI3	Gamma-secretase	83.16%	98.05%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	82.77%	92.80%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	82.62%	96.37%
CHEMBL1075317	P61964	WD repeat-containing protein 5	82.59%	96.33%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	82.58%	90.24%
CHEMBL255	P29275	Adenosine A2b receptor	82.37%	98.59%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	82.29%	89.33%
CHEMBL4015	P41597	C-C chemokine receptor type 2	82.23%	98.57%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.22%	99.17%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	82.08%	95.27%
CHEMBL4073	P09237	Matrix metalloproteinase 7	81.84%	97.56%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	81.54%	98.24%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	81.02%	82.05%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	80.89%	95.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.86%	90.71%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.80%	95.83%
CHEMBL5028	O14672	ADAM10	80.44%	97.50%
CHEMBL236	P41143	Delta opioid receptor	80.13%	99.35%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590862
• LOTUS: LTS0015011
• wikiData: Q105135997