H-Leu-Arg-Arg-Asn-Asn-Leu-Tyr-Val-Met-OH

Details

• Internal ID: 1046abbb-3abe-4415-80fe-76ba80334231
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES (Canonical): CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)C)C(=O)NC(CCSC)C(=O)O)N
• SMILES (Isomeric): CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCSC)C(=O)O)N
• InChI: InChI=1S/C51H87N17O13S/c1-25(2)20-30(52)41(72)61-31(10-8-17-59-50(55)56)42(73)62-32(11-9-18-60-51(57)58)43(74)66-36(23-38(53)70)46(77)67-37(24-39(54)71)45(76)64-34(21-26(3)4)44(75)65-35(22-28-12-14-29(69)15-13-28)47(78)68-40(27(5)6)48(79)63-33(49(80)81)16-19-82-7/h12-15,25-27,30-37,40,69H,8-11,16-24,52H2,1-7H3,(H2,53,70)(H2,54,71)(H,61,72)(H,62,73)(H,63,79)(H,64,76)(H,65,75)(H,66,74)(H,67,77)(H,68,78)(H,80,81)(H4,55,56,59)(H4,57,58,60)/t30-,31-,32-,33-,34-,35-,36-,37-,40-/m0/s1
• InChI Key: UGNKGBSJHBNKEX-UMMSRAONSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₇N₁₇O₁₃S
• Molecular Weight: 1178.40 g/mol
• Exact Mass: 1177.63899707 g/mol
• Topological Polar Surface Area (TPSA): 557.00 Ų
• XlogP: -5.00
• Atomic LogP (AlogP): -4.42
• H-Bond Acceptor: 16
• H-Bond Donor: 17
• Rotatable Bonds: 39

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7239	72.39%
Caco-2	-	0.8677	86.77%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.6885	68.85%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.8564	85.64%
OATP1B3 inhibitior	+	0.9406	94.06%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9822	98.22%
P-glycoprotein inhibitior	+	0.7430	74.30%
P-glycoprotein substrate	+	0.8676	86.76%
CYP3A4 substrate	+	0.6851	68.51%
CYP2C9 substrate	-	0.5970	59.70%
CYP2D6 substrate	-	0.8196	81.96%
CYP3A4 inhibition	-	0.9531	95.31%
CYP2C9 inhibition	-	0.8166	81.66%
CYP2C19 inhibition	-	0.7777	77.77%
CYP2D6 inhibition	-	0.8971	89.71%
CYP1A2 inhibition	-	0.8306	83.06%
CYP2C8 inhibition	+	0.6221	62.21%
CYP inhibitory promiscuity	-	0.9853	98.53%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7811	78.11%
Carcinogenicity (trinary)	Non-required	0.6841	68.41%
Eye corrosion	-	0.9855	98.55%
Eye irritation	-	0.8970	89.70%
Skin irritation	-	0.7852	78.52%
Skin corrosion	-	0.9284	92.84%
Ames mutagenesis	-	0.6570	65.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6831	68.31%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.6448	64.48%
skin sensitisation	-	0.8357	83.57%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.5835	58.35%
Acute Oral Toxicity (c)	III	0.6219	62.19%
Estrogen receptor binding	+	0.7225	72.25%
Androgen receptor binding	+	0.7026	70.26%
Thyroid receptor binding	+	0.5860	58.60%
Glucocorticoid receptor binding	+	0.6177	61.77%
Aromatase binding	+	0.7399	73.99%
PPAR gamma	+	0.7102	71.02%
Honey bee toxicity	-	0.8176	81.76%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	-	0.4077	40.77%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.78%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	98.95%	93.56%
CHEMBL4040	P28482	MAP kinase ERK2	98.41%	83.82%
CHEMBL236	P41143	Delta opioid receptor	97.70%	99.35%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	97.58%	93.10%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.27%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.17%	99.17%
CHEMBL2514	O95665	Neurotensin receptor 2	97.12%	100.00%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	96.64%	96.67%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	96.53%	92.80%
CHEMBL1255126	O15151	Protein Mdm4	96.45%	90.20%
CHEMBL4072	P07858	Cathepsin B	96.34%	93.67%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	96.09%	100.00%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	95.90%	97.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.16%	94.45%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	94.79%	97.88%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.48%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.20%	90.71%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	93.10%	92.29%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	92.81%	98.94%
CHEMBL221	P23219	Cyclooxygenase-1	92.15%	90.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.82%	93.00%
CHEMBL259	P32245	Melanocortin receptor 4	91.50%	95.38%
CHEMBL3837	P07711	Cathepsin L	91.31%	96.61%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	89.28%	98.33%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	89.24%	85.00%
CHEMBL3891	P07384	Calpain 1	87.88%	93.04%
CHEMBL2535	P11166	Glucose transporter	87.69%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.59%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.33%	95.56%
CHEMBL2163183	Q9NXA8	NAD-dependent protein deacylase sirtuin-5, mitochondrial	86.80%	96.53%
CHEMBL2094135	Q96BI3	Gamma-secretase	86.31%	98.05%
CHEMBL4123	P30989	Neurotensin receptor 1	86.24%	96.67%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.86%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.82%	100.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.64%	97.21%
CHEMBL4444	P04070	Vitamin K-dependent protein C	82.98%	93.89%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.35%	99.15%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.23%	95.50%
CHEMBL249	P25103	Neurokinin 1 receptor	81.94%	99.17%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	81.89%	100.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	81.59%	85.31%
CHEMBL242	Q92731	Estrogen receptor beta	80.77%	98.35%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.58%	95.17%

Plants that contains it

• Phytolacca americana

Cross-Links

• PubChem: 163087839
• LOTUS: LTS0047909
• wikiData: Q105272458