H-Ile-Ser-Gly-Gln-Gly-Ser-Phe-Thr-Glu-Lys-OH

Details

• Internal ID: 78d40844-0808-471a-967b-3a9099990738
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
• SMILES (Canonical): CCC(C)C(C(=O)NC(CO)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)NCC(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)O)N
• SMILES (Isomeric): CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O)N
• InChI: InChI=1S/C45H72N12O17/c1-4-23(2)36(48)43(71)56-30(21-58)39(67)50-19-33(62)51-26(13-15-32(47)61)38(66)49-20-34(63)52-31(22-59)42(70)55-29(18-25-10-6-5-7-11-25)41(69)57-37(24(3)60)44(72)53-27(14-16-35(64)65)40(68)54-28(45(73)74)12-8-9-17-46/h5-7,10-11,23-24,26-31,36-37,58-60H,4,8-9,12-22,46,48H2,1-3H3,(H2,47,61)(H,49,66)(H,50,67)(H,51,62)(H,52,63)(H,53,72)(H,54,68)(H,55,70)(H,56,71)(H,57,69)(H,64,65)(H,73,74)/t23-,24+,26-,27-,28-,29-,30-,31-,36-,37-/m0/s1
• InChI Key: PZSXGMCALXOKGN-YOQQBJOXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₂N₁₂O₁₇
• Molecular Weight: 1053.10 g/mol
• Exact Mass: 1052.51383888 g/mol
• Topological Polar Surface Area (TPSA): 492.00 Ų
• XlogP: -10.10
• Atomic LogP (AlogP): -7.06
• H-Bond Acceptor: 17
• H-Bond Donor: 17
• Rotatable Bonds: 36

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7883	78.83%
Caco-2	-	0.8650	86.50%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6976	69.76%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.8545	85.45%
OATP1B3 inhibitior	+	0.9331	93.31%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8995	89.95%
P-glycoprotein inhibitior	+	0.7411	74.11%
P-glycoprotein substrate	+	0.7857	78.57%
CYP3A4 substrate	+	0.6619	66.19%
CYP2C9 substrate	-	0.5964	59.64%
CYP2D6 substrate	-	0.8067	80.67%
CYP3A4 inhibition	-	0.7681	76.81%
CYP2C9 inhibition	-	0.9283	92.83%
CYP2C19 inhibition	-	0.8438	84.38%
CYP2D6 inhibition	-	0.8176	81.76%
CYP1A2 inhibition	-	0.9042	90.42%
CYP2C8 inhibition	+	0.5323	53.23%
CYP inhibitory promiscuity	-	0.9466	94.66%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6780	67.80%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.8976	89.76%
Skin irritation	-	0.8587	85.87%
Skin corrosion	-	0.9639	96.39%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6500	65.00%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	-	0.7166	71.66%
skin sensitisation	-	0.9196	91.96%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.7262	72.62%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.8204	82.04%
Acute Oral Toxicity (c)	III	0.6994	69.94%
Estrogen receptor binding	+	0.7702	77.02%
Androgen receptor binding	+	0.6980	69.80%
Thyroid receptor binding	-	0.5219	52.19%
Glucocorticoid receptor binding	-	0.4876	48.76%
Aromatase binding	+	0.6551	65.51%
PPAR gamma	+	0.7140	71.40%
Honey bee toxicity	-	0.8688	86.88%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	-	0.4296	42.96%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.92%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	99.76%	83.82%
CHEMBL1255126	O15151	Protein Mdm4	99.59%	90.20%
CHEMBL221	P23219	Cyclooxygenase-1	99.21%	90.17%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	98.07%	97.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.50%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.34%	96.09%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	96.79%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.18%	91.11%
CHEMBL2514	O95665	Neurotensin receptor 2	94.76%	100.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	94.54%	98.33%
CHEMBL4296013	Q5VWK5	Interleukin-23 receptor	94.29%	88.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	93.66%	95.50%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	93.52%	98.94%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.50%	96.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.63%	93.56%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	90.47%	89.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.39%	93.00%
CHEMBL236	P41143	Delta opioid receptor	89.90%	99.35%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.74%	95.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.66%	97.21%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	88.50%	96.67%
CHEMBL2885	P07451	Carbonic anhydrase III	87.02%	87.45%
CHEMBL3401	O75469	Pregnane X receptor	86.60%	94.73%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.32%	82.69%
CHEMBL4581	P52732	Kinesin-like protein 1	83.77%	93.18%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.76%	97.29%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	83.36%	96.67%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.34%	90.71%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	83.24%	88.42%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.20%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.15%	97.14%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	82.29%	96.28%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.61%	95.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.48%	82.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.04%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.38%	96.47%

Plants that contains it

• Phytolacca americana

Cross-Links

• PubChem: 162858933
• LOTUS: LTS0000254
• wikiData: Q105217105