Gageopeptide A

Details

• Internal ID: 73b56627-2d94-4e3b-92d4-57cdce3e62c6
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(3R)-3-hydroxy-11-methyltridecanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
• SMILES (Canonical): CCC(C)CCCCCCCC(CC(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)O)O
• SMILES (Isomeric): CCC(C)CCCCCCC[C@H](CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O)O
• InChI: InChI=1S/C37H68N4O9/c1-9-26(8)15-13-11-10-12-14-16-27(42)22-32(43)38-29(19-23(2)3)35(47)39-28(17-18-33(44)45)34(46)40-30(20-24(4)5)36(48)41-31(37(49)50)21-25(6)7/h23-31,42H,9-22H2,1-8H3,(H,38,43)(H,39,47)(H,40,46)(H,41,48)(H,44,45)(H,49,50)/t26?,27-,28+,29+,30+,31+/m1/s1
• InChI Key: CTFOSVADXQTVMM-REVKYEQOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₆₈N₄O₉
• Molecular Weight: 713.00 g/mol
• Exact Mass: 712.49862976 g/mol
• Topological Polar Surface Area (TPSA): 211.00 Ų
• XlogP: 6.80
• Atomic LogP (AlogP): 4.54
• H-Bond Acceptor: 7
• H-Bond Donor: 7
• Rotatable Bonds: 28

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7128	71.28%
Caco-2	-	0.8609	86.09%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.7812	78.12%
OATP2B1 inhibitior	-	0.5684	56.84%
OATP1B1 inhibitior	+	0.8801	88.01%
OATP1B3 inhibitior	+	0.9182	91.82%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8572	85.72%
BSEP inhibitior	+	0.6869	68.69%
P-glycoprotein inhibitior	+	0.7063	70.63%
P-glycoprotein substrate	+	0.6135	61.35%
CYP3A4 substrate	+	0.5809	58.09%
CYP2C9 substrate	+	0.6182	61.82%
CYP2D6 substrate	-	0.8562	85.62%
CYP3A4 inhibition	-	0.7766	77.66%
CYP2C9 inhibition	-	0.8472	84.72%
CYP2C19 inhibition	-	0.8696	86.96%
CYP2D6 inhibition	-	0.9018	90.18%
CYP1A2 inhibition	-	0.8896	88.96%
CYP2C8 inhibition	-	0.8024	80.24%
CYP inhibitory promiscuity	-	0.9181	91.81%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6834	68.34%
Eye corrosion	-	0.9797	97.97%
Eye irritation	-	0.9018	90.18%
Skin irritation	-	0.8612	86.12%
Skin corrosion	-	0.9676	96.76%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6466	64.66%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	+	0.5302	53.02%
skin sensitisation	-	0.9232	92.32%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	-	0.6649	66.49%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.6855	68.55%
Acute Oral Toxicity (c)	III	0.7601	76.01%
Estrogen receptor binding	+	0.7900	79.00%
Androgen receptor binding	+	0.5854	58.54%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6773	67.73%
Aromatase binding	+	0.6575	65.75%
PPAR gamma	+	0.6334	63.34%
Honey bee toxicity	-	0.9146	91.46%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.8323	83.23%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.48%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.23%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.88%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	96.79%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.80%	96.09%
CHEMBL3837	P07711	Cathepsin L	94.20%	96.61%
CHEMBL236	P41143	Delta opioid receptor	93.66%	99.35%
CHEMBL2334	P42574	Caspase-3	93.65%	98.25%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	93.30%	100.00%
CHEMBL1255126	O15151	Protein Mdm4	93.20%	90.20%
CHEMBL3776	Q14790	Caspase-8	92.89%	97.06%
CHEMBL4801	P29466	Caspase-1	92.50%	96.85%
CHEMBL2094135	Q96BI3	Gamma-secretase	91.87%	98.05%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.47%	96.00%
CHEMBL3468	P55210	Caspase-7	91.46%	95.68%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.54%	90.71%
CHEMBL237	P41145	Kappa opioid receptor	89.30%	98.10%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.63%	96.47%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.78%	97.29%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	87.66%	92.26%
CHEMBL4662	P28074	Proteasome Macropain subunit MB1	87.17%	93.85%
CHEMBL2514	O95665	Neurotensin receptor 2	86.69%	100.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	86.17%	98.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.02%	97.21%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.81%	100.00%
CHEMBL3629	P68400	Casein kinase II alpha	85.01%	98.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.94%	91.11%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.45%	89.50%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	84.36%	97.23%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	84.18%	98.94%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.90%	96.90%
CHEMBL340	P08684	Cytochrome P450 3A4	83.04%	91.19%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.99%	93.00%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	80.39%	92.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.31%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587083
• LOTUS: LTS0001776
• wikiData: Q77521162