H-Val-Ser-Glu-Ala-Ala-Arg-Phe-OH

Details

• Internal ID: 6498dd72-4259-497f-8f62-47f84d993ce5
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES (Canonical): CC(C)C(C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)O)N
• SMILES (Isomeric): C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)N
• InChI: InChI=1S/C34H54N10O11/c1-17(2)26(35)32(53)44-24(16-45)31(52)42-22(12-13-25(46)47)29(50)40-18(3)27(48)39-19(4)28(49)41-21(11-8-14-38-34(36)37)30(51)43-23(33(54)55)15-20-9-6-5-7-10-20/h5-7,9-10,17-19,21-24,26,45H,8,11-16,35H2,1-4H3,(H,39,48)(H,40,50)(H,41,49)(H,42,52)(H,43,51)(H,44,53)(H,46,47)(H,54,55)(H4,36,37,38)/t18-,19-,21-,22-,23-,24-,26-/m0/s1
• InChI Key: KZYQTXPYQPFJLX-GHHXNAGXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₅₄N₁₀O₁₁
• Molecular Weight: 778.90 g/mol
• Exact Mass: 778.39735258 g/mol
• Topological Polar Surface Area (TPSA): 360.00 Ų
• XlogP: -5.40
• Atomic LogP (AlogP): -3.84
• H-Bond Acceptor: 11
• H-Bond Donor: 12
• Rotatable Bonds: 24

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6726	67.26%
Caco-2	-	0.8781	87.81%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6913	69.13%
OATP2B1 inhibitior	-	0.5735	57.35%
OATP1B1 inhibitior	+	0.8869	88.69%
OATP1B3 inhibitior	+	0.9402	94.02%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.7180	71.80%
P-glycoprotein inhibitior	+	0.7456	74.56%
P-glycoprotein substrate	+	0.7541	75.41%
CYP3A4 substrate	+	0.6164	61.64%
CYP2C9 substrate	-	0.5964	59.64%
CYP2D6 substrate	-	0.8125	81.25%
CYP3A4 inhibition	-	0.7767	77.67%
CYP2C9 inhibition	-	0.8766	87.66%
CYP2C19 inhibition	-	0.8356	83.56%
CYP2D6 inhibition	-	0.9102	91.02%
CYP1A2 inhibition	-	0.8914	89.14%
CYP2C8 inhibition	-	0.7733	77.33%
CYP inhibitory promiscuity	-	0.9815	98.15%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6497	64.97%
Eye corrosion	-	0.9874	98.74%
Eye irritation	-	0.9094	90.94%
Skin irritation	-	0.7962	79.62%
Skin corrosion	-	0.9370	93.70%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	-	0.7328	73.28%
skin sensitisation	-	0.8570	85.70%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6376	63.76%
Estrogen receptor binding	+	0.8143	81.43%
Androgen receptor binding	+	0.6485	64.85%
Thyroid receptor binding	+	0.5451	54.51%
Glucocorticoid receptor binding	-	0.4839	48.39%
Aromatase binding	+	0.6312	63.12%
PPAR gamma	+	0.7388	73.88%
Honey bee toxicity	-	0.9046	90.46%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	-	0.7628	76.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.73%	83.82%
CHEMBL2581	P07339	Cathepsin D	99.63%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	98.73%	90.17%
CHEMBL1255126	O15151	Protein Mdm4	98.72%	90.20%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.87%	96.09%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	96.77%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.71%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.79%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.13%	93.56%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	93.06%	98.33%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	92.98%	97.88%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	91.12%	97.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.89%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.83%	96.00%
CHEMBL2514	O95665	Neurotensin receptor 2	88.81%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.15%	95.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.48%	93.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	85.84%	91.81%
CHEMBL259	P32245	Melanocortin receptor 4	85.53%	95.38%
CHEMBL2327	P21452	Neurokinin 2 receptor	85.44%	98.89%
CHEMBL230	P35354	Cyclooxygenase-2	84.58%	89.63%
CHEMBL3837	P07711	Cathepsin L	84.47%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.18%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.04%	90.71%
CHEMBL5028	O14672	ADAM10	81.97%	97.50%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	81.45%	100.00%
CHEMBL3308	P55212	Caspase-6	81.29%	97.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.25%	96.47%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.60%	100.00%

Plants that contains it

• Phytolacca americana

Cross-Links

• PubChem: 163194003
• LOTUS: LTS0067942
• wikiData: Q105148512