Unk-D-Cit-D-Ser-D-Dab(1)-D-Asn(3S-OH)-D-Asn-ol.H-D-Thr-(1)

Details

• Internal ID: 9a27e779-8616-441b-b7d7-9c74dd212c4e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2S,3R)-3-[[(2R)-4-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]-2-[[(2R)-2-[[(2R)-5-(carbamoylamino)-2-[[(E)-dec-2-enoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-N'-[(2R)-4-amino-1-hydroxy-4-oxobutan-2-yl]-2-hydroxybutanediamide
• SMILES (Canonical): CCCCCCCC=CC(=O)NC(CCCNC(=O)N)C(=O)NC(CO)C(=O)NC(CCNC(=O)C(C(C)O)N)C(=O)NC(C(C(=O)N)O)C(=O)NC(CC(=O)N)CO
• SMILES (Isomeric): CCCCCCC/C=C/C(=O)N[C@H](CCCNC(=O)N)C(=O)N[C@H](CO)C(=O)N[C@H](CCNC(=O)[C@@H]([C@H](C)O)N)C(=O)N[C@H]([C@@H](C(=O)N)O)C(=O)N[C@H](CC(=O)N)CO
• InChI: InChI=1S/C35H63N11O13/c1-3-4-5-6-7-8-9-12-25(51)43-21(11-10-14-41-35(39)59)30(54)45-23(18-48)32(56)44-22(13-15-40-33(57)26(37)19(2)49)31(55)46-27(28(52)29(38)53)34(58)42-20(17-47)16-24(36)50/h9,12,19-23,26-28,47-49,52H,3-8,10-11,13-18,37H2,1-2H3,(H2,36,50)(H2,38,53)(H,40,57)(H,42,58)(H,43,51)(H,44,56)(H,45,54)(H,46,55)(H3,39,41,59)/b12-9+/t19-,20+,21+,22+,23+,26+,27+,28-/m0/s1
• InChI Key: ZLBAXRLUOZVNFP-ZLYGYSDWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₆₃N₁₁O₁₃
• Molecular Weight: 845.90 g/mol
• Exact Mass: 845.46068111 g/mol
• Topological Polar Surface Area (TPSA): 423.00 Ų
• XlogP: -5.10
• Atomic LogP (AlogP): -6.30
• H-Bond Acceptor: 14
• H-Bond Donor: 15
• Rotatable Bonds: 31

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8501	85.01%
Caco-2	-	0.8682	86.82%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6764	67.64%
OATP2B1 inhibitior	-	0.5764	57.64%
OATP1B1 inhibitior	+	0.8417	84.17%
OATP1B3 inhibitior	+	0.9328	93.28%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8088	80.88%
BSEP inhibitior	+	0.6202	62.02%
P-glycoprotein inhibitior	+	0.7363	73.63%
P-glycoprotein substrate	+	0.8069	80.69%
CYP3A4 substrate	+	0.6737	67.37%
CYP2C9 substrate	-	0.8026	80.26%
CYP2D6 substrate	-	0.8358	83.58%
CYP3A4 inhibition	-	0.7705	77.05%
CYP2C9 inhibition	-	0.8210	82.10%
CYP2C19 inhibition	-	0.8109	81.09%
CYP2D6 inhibition	-	0.8667	86.67%
CYP1A2 inhibition	-	0.7921	79.21%
CYP2C8 inhibition	+	0.5681	56.81%
CYP inhibitory promiscuity	-	0.9481	94.81%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6492	64.92%
Eye corrosion	-	0.9783	97.83%
Eye irritation	-	0.9002	90.02%
Skin irritation	-	0.7971	79.71%
Skin corrosion	-	0.9436	94.36%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	-	0.5936	59.36%
skin sensitisation	-	0.8659	86.59%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6829	68.29%
Estrogen receptor binding	+	0.7941	79.41%
Androgen receptor binding	+	0.6416	64.16%
Thyroid receptor binding	-	0.5166	51.66%
Glucocorticoid receptor binding	-	0.5500	55.00%
Aromatase binding	+	0.6531	65.31%
PPAR gamma	+	0.7020	70.20%
Honey bee toxicity	-	0.8399	83.99%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6173	61.73%
Fish aquatic toxicity	-	0.5119	51.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.46%	98.95%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	98.58%	91.81%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.37%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	97.53%	97.29%
CHEMBL221	P23219	Cyclooxygenase-1	96.22%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.90%	93.56%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	94.74%	98.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.54%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	94.46%	97.21%
CHEMBL2514	O95665	Neurotensin receptor 2	94.34%	100.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	94.28%	95.71%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	93.86%	97.23%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	93.72%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	93.28%	96.95%
CHEMBL2094135	Q96BI3	Gamma-secretase	92.94%	98.05%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	92.55%	92.86%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	92.28%	92.29%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	91.69%	98.94%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.09%	89.34%
CHEMBL2885	P07451	Carbonic anhydrase III	90.53%	87.45%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	90.34%	95.00%
CHEMBL1255126	O15151	Protein Mdm4	90.28%	90.20%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.77%	96.47%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.65%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	89.32%	96.90%
CHEMBL3776	Q14790	Caspase-8	89.29%	97.06%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	88.94%	92.08%
CHEMBL2664	P23526	Adenosylhomocysteinase	88.78%	86.67%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.35%	94.45%
CHEMBL3018	Q9Y5Y6	Matriptase	87.33%	98.33%
CHEMBL236	P41143	Delta opioid receptor	86.75%	99.35%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.09%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.96%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.18%	91.11%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.55%	94.33%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	84.00%	90.24%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.96%	93.00%
CHEMBL5979	P05186	Alkaline phosphatase, tissue-nonspecific isozyme	83.79%	85.40%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	83.59%	94.55%
CHEMBL3401	O75469	Pregnane X receptor	82.86%	94.73%
CHEMBL1781	P11387	DNA topoisomerase I	82.50%	97.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.14%	90.71%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.13%	90.08%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	81.91%	96.25%
CHEMBL4015	P41597	C-C chemokine receptor type 2	81.36%	98.57%
CHEMBL230	P35354	Cyclooxygenase-2	80.82%	89.63%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	80.51%	97.50%
CHEMBL3176	O43603	Galanin receptor 2	80.49%	98.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.19%	99.23%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.13%	92.88%
CHEMBL1795117	Q8TEK3	Histone-lysine N-methyltransferase, H3 lysine-79 specific	80.13%	93.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.08%	95.50%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 139589229
• LOTUS: LTS0130925
• wikiData: Q105289646