H-DL-Ala-DL-Glu-DL-xiThr-DL-xiThr-DL-Ser-DL-Phe-DL-Ser-DL-Leu-DL-xiThr-DL-Lys-DL-Phe-DL-Val-DL-Pro-DL-Asp-DL-Glu-DL-Leu-OH

Details

• Internal ID: 252e1084-e081-4abc-a266-3509674459a8
• Taxonomy: Organic acids and derivatives > Peptidomimetics
• IUPAC Name: 2-[[2-[[2-[[1-[2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
• SMILES (Canonical): CC(C)CC(C(=O)NC(C(C)O)C(=O)NC(CCCCN)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)C)C(=O)N2CCCC2C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CO)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)N
• SMILES (Isomeric): CC(C)CC(C(=O)NC(C(C)O)C(=O)NC(CCCCN)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)C)C(=O)N2CCCC2C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CO)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)N
• InChI: InChI=1S/C81H125N17O28/c1-39(2)32-51(87-74(118)56(37-99)92-70(114)52(34-46-20-13-11-14-21-46)89-75(119)57(38-100)93-78(122)64(44(9)102)97-79(123)65(45(10)103)95-69(113)50(27-29-60(106)107)84-66(110)42(7)83)72(116)96-63(43(8)101)77(121)86-48(24-17-18-30-82)67(111)88-53(35-47-22-15-12-16-23-47)73(117)94-62(41(5)6)80(124)98-31-19-25-58(98)76(120)90-54(36-61(108)109)71(115)85-49(26-28-59(104)105)68(112)91-55(81(125)126)33-40(3)4/h11-16,20-23,39-45,48-58,62-65,99-103H,17-19,24-38,82-83H2,1-10H3,(H,84,110)(H,85,115)(H,86,121)(H,87,118)(H,88,111)(H,89,119)(H,90,120)(H,91,112)(H,92,114)(H,93,122)(H,94,117)(H,95,113)(H,96,116)(H,97,123)(H,104,105)(H,106,107)(H,108,109)(H,125,126)
• InChI Key: DHKZHXVJZLGNRL-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₈₁H₁₂₅N₁₇O₂₈
• Molecular Weight: 1785.00 g/mol
• Exact Mass: 1783.88799640 g/mol
• Topological Polar Surface Area (TPSA): 730.00 Ų
• XlogP: -8.10
• Atomic LogP (AlogP): -7.11
• H-Bond Acceptor: 26
• H-Bond Donor: 25
• Rotatable Bonds: 56

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5866	58.66%
Caco-2	-	0.8618	86.18%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5223	52.23%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8702	87.02%
OATP1B3 inhibitior	+	0.9345	93.45%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9707	97.07%
P-glycoprotein inhibitior	+	0.7417	74.17%
P-glycoprotein substrate	+	0.8473	84.73%
CYP3A4 substrate	+	0.7257	72.57%
CYP2C9 substrate	-	0.7984	79.84%
CYP2D6 substrate	-	0.8047	80.47%
CYP3A4 inhibition	-	0.5917	59.17%
CYP2C9 inhibition	-	0.9028	90.28%
CYP2C19 inhibition	-	0.7265	72.65%
CYP2D6 inhibition	-	0.8857	88.57%
CYP1A2 inhibition	-	0.9278	92.78%
CYP2C8 inhibition	+	0.5285	52.85%
CYP inhibitory promiscuity	-	0.8318	83.18%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6385	63.85%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.8954	89.54%
Skin irritation	-	0.8068	80.68%
Skin corrosion	-	0.9367	93.67%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7162	71.62%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.5023	50.23%
skin sensitisation	-	0.8992	89.92%
Respiratory toxicity	+	0.9222	92.22%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.6528	65.28%
Acute Oral Toxicity (c)	III	0.6475	64.75%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	+	0.7031	70.31%
Thyroid receptor binding	+	0.7766	77.66%
Glucocorticoid receptor binding	+	0.8293	82.93%
Aromatase binding	+	0.7812	78.12%
PPAR gamma	+	0.7941	79.41%
Honey bee toxicity	-	0.8101	81.01%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.7494	74.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.94%	98.95%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	99.75%	98.33%
CHEMBL3837	P07711	Cathepsin L	99.63%	96.61%
CHEMBL221	P23219	Cyclooxygenase-1	99.57%	90.17%
CHEMBL4040	P28482	MAP kinase ERK2	99.22%	83.82%
CHEMBL237	P41145	Kappa opioid receptor	99.06%	98.10%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.97%	96.09%
CHEMBL2514	O95665	Neurotensin receptor 2	98.35%	100.00%
CHEMBL1255126	O15151	Protein Mdm4	97.92%	90.20%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.80%	93.56%
CHEMBL4801	P29466	Caspase-1	97.76%	96.85%
CHEMBL4123	P30989	Neurotensin receptor 1	97.32%	96.67%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	95.50%	98.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.44%	97.09%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	95.41%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	95.25%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.80%	99.17%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	94.68%	96.67%
CHEMBL3468	P55210	Caspase-7	94.19%	95.68%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.86%	95.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.85%	97.64%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.51%	91.11%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	92.95%	93.00%
CHEMBL230	P35354	Cyclooxygenase-2	92.56%	89.63%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	92.52%	88.42%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	91.87%	97.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.72%	96.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	91.31%	97.14%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	91.14%	98.24%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.11%	96.47%
CHEMBL3176	O43603	Galanin receptor 2	91.08%	98.89%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	90.83%	96.03%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	90.60%	93.10%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	89.55%	92.80%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	88.79%	99.77%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	88.68%	97.43%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	88.12%	97.23%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	87.44%	82.38%
CHEMBL5028	O14672	ADAM10	86.73%	97.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.41%	95.89%
CHEMBL3776	Q14790	Caspase-8	86.21%	97.06%
CHEMBL4581	P52732	Kinesin-like protein 1	86.11%	93.18%
CHEMBL1873	P00750	Tissue-type plasminogen activator	85.69%	93.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.46%	90.71%
CHEMBL340	P08684	Cytochrome P450 3A4	85.30%	91.19%
CHEMBL4071	P08311	Cathepsin G	84.98%	94.64%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.97%	95.89%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	84.62%	95.52%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	83.58%	96.37%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	82.13%	97.86%
CHEMBL5805	Q9NR97	Toll-like receptor 8	81.82%	96.25%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.42%	90.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.30%	94.45%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.17%	95.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	80.97%	94.66%
CHEMBL2319	P06870	Kallikrein 1	80.23%	90.95%

Plants that contains it

• Phaseolus acutifolius

Cross-Links

• PubChem: 75290577
• LOTUS: LTS0132494
• wikiData: Q104980316