H-DL-xiThr-DL-Glu-DL-Lys-DL-xiIle-DL-Glu-DL-Ala-DL-Lys-DL-Phe-DL-Leu-DL-Leu-OH

Details

• Internal ID: 35d1547a-3665-448f-88de-c53fe07064d3
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: 2-[[2-[[2-[[6-amino-2-[2-[[2-[[2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
• SMILES (Canonical): CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)O)N
• SMILES (Isomeric): CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)O)N
• InChI: InChI=1S/C56H94N12O16/c1-9-32(6)46(68-51(78)37(20-14-16-26-58)62-50(77)39(22-24-44(72)73)63-54(81)45(59)34(8)69)55(82)64-38(21-23-43(70)71)48(75)60-33(7)47(74)61-36(19-13-15-25-57)49(76)66-41(29-35-17-11-10-12-18-35)53(80)65-40(27-30(2)3)52(79)67-42(56(83)84)28-31(4)5/h10-12,17-18,30-34,36-42,45-46,69H,9,13-16,19-29,57-59H2,1-8H3,(H,60,75)(H,61,74)(H,62,77)(H,63,81)(H,64,82)(H,65,80)(H,66,76)(H,67,79)(H,68,78)(H,70,71)(H,72,73)(H,83,84)
• InChI Key: YNUVWEVHVYFCKS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₉₄N₁₂O₁₆
• Molecular Weight: 1191.40 g/mol
• Exact Mass: 1190.69107496 g/mol
• Topological Polar Surface Area (TPSA): 472.00 Ų
• XlogP: -6.40
• Atomic LogP (AlogP): -1.47
• H-Bond Acceptor: 16
• H-Bond Donor: 16
• Rotatable Bonds: 42

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7288	72.88%
Caco-2	-	0.8667	86.67%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6733	67.33%
OATP2B1 inhibitior	-	0.8604	86.04%
OATP1B1 inhibitior	+	0.8953	89.53%
OATP1B3 inhibitior	+	0.9374	93.74%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9438	94.38%
P-glycoprotein inhibitior	+	0.7421	74.21%
P-glycoprotein substrate	+	0.8427	84.27%
CYP3A4 substrate	+	0.6476	64.76%
CYP2C9 substrate	-	0.5996	59.96%
CYP2D6 substrate	-	0.7717	77.17%
CYP3A4 inhibition	-	0.8023	80.23%
CYP2C9 inhibition	-	0.9112	91.12%
CYP2C19 inhibition	-	0.8146	81.46%
CYP2D6 inhibition	-	0.8883	88.83%
CYP1A2 inhibition	-	0.8849	88.49%
CYP2C8 inhibition	+	0.4660	46.60%
CYP inhibitory promiscuity	-	0.9512	95.12%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8111	81.11%
Carcinogenicity (trinary)	Non-required	0.6697	66.97%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.8965	89.65%
Skin irritation	-	0.8453	84.53%
Skin corrosion	-	0.9531	95.31%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6764	67.64%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.6161	61.61%
skin sensitisation	-	0.9076	90.76%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.6262	62.62%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.7233	72.33%
Acute Oral Toxicity (c)	III	0.6887	68.87%
Estrogen receptor binding	+	0.7025	70.25%
Androgen receptor binding	+	0.7324	73.24%
Thyroid receptor binding	+	0.5384	53.84%
Glucocorticoid receptor binding	+	0.6427	64.27%
Aromatase binding	+	0.7227	72.27%
PPAR gamma	+	0.7425	74.25%
Honey bee toxicity	-	0.8869	88.69%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	-	0.4681	46.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.88%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	99.60%	90.17%
CHEMBL3837	P07711	Cathepsin L	98.84%	96.61%
CHEMBL1255126	O15151	Protein Mdm4	98.40%	90.20%
CHEMBL4040	P28482	MAP kinase ERK2	98.26%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.01%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.88%	93.56%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	97.41%	98.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.10%	99.17%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	96.87%	97.23%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	96.80%	100.00%
CHEMBL2514	O95665	Neurotensin receptor 2	95.17%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.10%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.70%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.48%	95.50%
CHEMBL2094135	Q96BI3	Gamma-secretase	90.14%	98.05%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.94%	100.00%
CHEMBL230	P35354	Cyclooxygenase-2	86.50%	89.63%
CHEMBL3401	O75469	Pregnane X receptor	85.43%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.16%	90.71%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.77%	96.90%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	82.49%	98.94%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	81.32%	92.80%
CHEMBL3308	P55212	Caspase-6	80.80%	97.56%
CHEMBL3776	Q14790	Caspase-8	80.63%	97.06%
CHEMBL1781	P11387	DNA topoisomerase I	80.04%	97.00%

Plants that contains it

• Phytolacca americana

Cross-Links

• PubChem: 162996203
• LOTUS: LTS0016159
• wikiData: Q105351123