Gageopeptide C

Details

• Internal ID: e1b0ca07-1017-44ba-a47a-74d552643c49
• 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-8,10-dimethyldodecanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
• SMILES (Canonical): CCC(C)CC(C)CCCCC(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)CC(C)CCCC[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/c1-10-25(8)20-26(9)13-11-12-14-27(42)21-32(43)38-29(17-22(2)3)35(47)39-28(15-16-33(44)45)34(46)40-30(18-23(4)5)36(48)41-31(37(49)50)19-24(6)7/h22-31,42H,10-21H2,1-9H3,(H,38,43)(H,39,47)(H,40,46)(H,41,48)(H,44,45)(H,49,50)/t25?,26?,27-,28+,29+,30+,31+/m1/s1
• InChI Key: CMFPORNVNZYLRH-AUYSWKLHSA-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: 6.50
• Atomic LogP (AlogP): 4.40
• H-Bond Acceptor: 7
• H-Bond Donor: 7
• Rotatable Bonds: 27

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	-	0.8608	86.08%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7812	78.12%
OATP2B1 inhibitior	-	0.5692	56.92%
OATP1B1 inhibitior	+	0.8499	84.99%
OATP1B3 inhibitior	+	0.9182	91.82%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8572	85.72%
BSEP inhibitior	+	0.7049	70.49%
P-glycoprotein inhibitior	+	0.6993	69.93%
P-glycoprotein substrate	+	0.6395	63.95%
CYP3A4 substrate	+	0.5837	58.37%
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	-	0.7726	77.26%
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	-	0.9056	90.56%
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	-	0.6164	61.64%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	+	0.5677	56.77%
skin sensitisation	-	0.9232	92.32%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	-	0.6649	66.49%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.7094	70.94%
Acute Oral Toxicity (c)	III	0.7601	76.01%
Estrogen receptor binding	+	0.8065	80.65%
Androgen receptor binding	+	0.6008	60.08%
Thyroid receptor binding	-	0.5126	51.26%
Glucocorticoid receptor binding	+	0.6912	69.12%
Aromatase binding	+	0.6820	68.20%
PPAR gamma	+	0.6229	62.29%
Honey bee toxicity	-	0.9095	90.95%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
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	99.52%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.45%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.47%	99.17%
CHEMBL236	P41143	Delta opioid receptor	96.20%	99.35%
CHEMBL221	P23219	Cyclooxygenase-1	95.32%	90.17%
CHEMBL1255126	O15151	Protein Mdm4	93.84%	90.20%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	93.48%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.26%	96.09%
CHEMBL2334	P42574	Caspase-3	92.94%	98.25%
CHEMBL2094135	Q96BI3	Gamma-secretase	92.70%	98.05%
CHEMBL3776	Q14790	Caspase-8	91.93%	97.06%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.94%	96.00%
CHEMBL4801	P29466	Caspase-1	90.48%	96.85%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.27%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.87%	90.71%
CHEMBL237	P41145	Kappa opioid receptor	89.68%	98.10%
CHEMBL2514	O95665	Neurotensin receptor 2	87.66%	100.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.58%	97.21%
CHEMBL3468	P55210	Caspase-7	87.44%	95.68%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.04%	96.47%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	86.47%	97.23%
CHEMBL3837	P07711	Cathepsin L	86.40%	96.61%
CHEMBL340	P08684	Cytochrome P450 3A4	85.56%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.39%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.20%	89.50%
CHEMBL4662	P28074	Proteasome Macropain subunit MB1	84.78%	93.85%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.44%	97.29%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.26%	95.89%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	83.25%	98.33%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	82.69%	92.26%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.58%	96.95%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	82.38%	92.29%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.01%	96.90%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.61%	99.15%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	81.10%	98.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.73%	94.45%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	80.69%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585984
• LOTUS: LTS0228192
• wikiData: Q77496223