Trikoningin-KA-V

Details

• Internal ID: 4a835eac-d772-4599-a96a-9c7d5fde900b
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[(2-acetamido-2-methylpropanoyl)amino]acetyl]amino]propanoylamino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-N-(1-hydroxy-4-methylpentan-2-yl)pentanediamide
• InChI: InChI=1S/C87H152N22O24/c1-27-46(9)62(71(124)95-52(32-35-58(89)114)66(119)94-51(31-34-57(88)113)65(118)93-50(41-110)38-43(3)4)101-77(130)83(17,18)106-73(126)61(45(7)8)99-70(123)56-30-29-37-109(56)80(133)87(25,26)105-69(122)54(39-44(5)6)97-67(120)55(42-111)98-75(128)84(19,20)107-79(132)86(23,24)108-78(131)85(21,22)104-68(121)53(33-36-59(90)115)96-72(125)63(47(10)28-2)100-76(129)82(15,16)103-64(117)48(11)92-60(116)40-91-74(127)81(13,14)102-49(12)112/h43-48,50-56,61-63,110-111H,27-42H2,1-26H3,(H2,88,113)(H2,89,114)(H2,90,115)(H,91,127)(H,92,116)(H,93,118)(H,94,119)(H,95,124)(H,96,125)(H,97,120)(H,98,128)(H,99,123)(H,100,129)(H,101,130)(H,102,112)(H,103,117)(H,104,121)(H,105,122)(H,106,126)(H,107,132)(H,108,131)
• InChI Key: ULADORNVGXTXBP-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈₇H₁₅₂N₂₂O₂₄
• Molecular Weight: 1890.30 g/mol
• Exact Mass: 1889.13498380 g/mol
• Topological Polar Surface Area (TPSA): 714.00 Ų
• XlogP: -2.30
• Atomic LogP (AlogP): -5.13
• H-Bond Acceptor: 24
• H-Bond Donor: 23
• Rotatable Bonds: 56

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6458	64.58%
Caco-2	-	0.8583	85.83%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Lysosomes	0.6759	67.59%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8425	84.25%
OATP1B3 inhibitior	+	0.9328	93.28%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9298	92.98%
P-glycoprotein inhibitior	+	0.7419	74.19%
P-glycoprotein substrate	+	0.8711	87.11%
CYP3A4 substrate	+	0.7360	73.60%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.8494	84.94%
CYP3A4 inhibition	-	0.8127	81.27%
CYP2C9 inhibition	-	0.8973	89.73%
CYP2C19 inhibition	-	0.8279	82.79%
CYP2D6 inhibition	-	0.8924	89.24%
CYP1A2 inhibition	-	0.8814	88.14%
CYP2C8 inhibition	+	0.6720	67.20%
CYP inhibitory promiscuity	-	0.9688	96.88%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6114	61.14%
Eye corrosion	-	0.9810	98.10%
Eye irritation	-	0.8954	89.54%
Skin irritation	-	0.7751	77.51%
Skin corrosion	-	0.9029	90.29%
Ames mutagenesis	-	0.7378	73.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7058	70.58%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.6157	61.57%
skin sensitisation	-	0.8655	86.55%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.6015	60.15%
Acute Oral Toxicity (c)	III	0.6522	65.22%
Estrogen receptor binding	-	0.5792	57.92%
Androgen receptor binding	+	0.7422	74.22%
Thyroid receptor binding	+	0.7571	75.71%
Glucocorticoid receptor binding	+	0.8259	82.59%
Aromatase binding	+	0.8079	80.79%
PPAR gamma	+	0.7974	79.74%
Honey bee toxicity	-	0.7582	75.82%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5024	50.24%
Fish aquatic toxicity	-	0.7010	70.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.87%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.80%	96.61%
CHEMBL220	P22303	Acetylcholinesterase	99.69%	94.45%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	99.42%	98.94%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.88%	98.33%
CHEMBL1914	P06276	Butyrylcholinesterase	98.72%	95.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	98.12%	93.56%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	98.07%	99.77%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	97.83%	92.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.79%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	97.65%	89.63%
CHEMBL4588	P22894	Matrix metalloproteinase 8	97.39%	94.66%
CHEMBL2514	O95665	Neurotensin receptor 2	97.24%	100.00%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	96.56%	96.67%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	96.48%	95.71%
CHEMBL340	P08684	Cytochrome P450 3A4	95.93%	91.19%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	95.92%	96.03%
CHEMBL236	P41143	Delta opioid receptor	95.82%	99.35%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	95.80%	95.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.68%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	95.28%	96.47%
CHEMBL3176	O43603	Galanin receptor 2	95.26%	98.89%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	95.26%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	95.16%	95.38%
CHEMBL4123	P30989	Neurotensin receptor 1	94.90%	96.67%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	94.78%	97.43%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.77%	97.25%
CHEMBL3437	Q16853	Amine oxidase, copper containing	94.64%	94.00%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	94.55%	83.14%
CHEMBL2094135	Q96BI3	Gamma-secretase	94.35%	98.05%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	94.16%	98.24%
CHEMBL2664	P23526	Adenosylhomocysteinase	94.12%	86.67%
CHEMBL4227	P25090	Lipoxin A4 receptor	93.89%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	93.57%	98.10%
CHEMBL4801	P29466	Caspase-1	93.56%	96.85%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	93.47%	97.14%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	93.36%	97.21%
CHEMBL333	P08253	Matrix metalloproteinase-2	93.27%	96.31%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	93.17%	96.28%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	93.05%	87.16%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	92.91%	88.42%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	92.90%	97.64%
CHEMBL321	P14780	Matrix metalloproteinase 9	92.87%	92.12%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	92.53%	83.10%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	92.23%	97.50%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	91.90%	97.47%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.40%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.40%	91.11%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.12%	97.29%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.77%	93.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.72%	96.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.52%	92.86%
CHEMBL283	P08254	Matrix metalloproteinase 3	89.19%	97.29%
CHEMBL3018	Q9Y5Y6	Matriptase	88.82%	98.33%
CHEMBL1873	P00750	Tissue-type plasminogen activator	88.75%	93.33%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	88.69%	97.23%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.21%	94.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.07%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.90%	96.90%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	87.71%	95.36%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	87.53%	97.50%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	86.14%	94.05%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.95%	96.00%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	85.55%	92.50%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	85.24%	89.33%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	85.14%	95.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.88%	90.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.74%	99.17%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	84.74%	96.67%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	84.71%	81.29%
CHEMBL3776	Q14790	Caspase-8	84.59%	97.06%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	84.18%	95.27%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	84.05%	98.46%
CHEMBL3234	P08631	Tyrosine-protein kinase HCK	83.71%	88.89%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.68%	89.50%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	82.96%	82.38%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.81%	90.71%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.79%	92.88%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	82.72%	88.81%
CHEMBL1075317	P61964	WD repeat-containing protein 5	82.53%	96.33%
CHEMBL206	P03372	Estrogen receptor alpha	82.33%	97.64%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.29%	95.89%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	82.04%	96.25%
CHEMBL5028	O14672	ADAM10	82.01%	97.50%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.74%	98.75%
CHEMBL2474	P53582	Methionine aminopeptidase 1	81.71%	97.09%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.64%	95.83%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.52%	95.50%
CHEMBL5500	Q92831	Histone acetyltransferase PCAF	81.42%	91.96%
CHEMBL274	P51681	C-C chemokine receptor type 5	81.25%	98.77%
CHEMBL4015	P41597	C-C chemokine receptor type 2	81.07%	98.57%
CHEMBL3691	Q13822	Autotaxin	80.85%	96.39%
CHEMBL221	P23219	Cyclooxygenase-1	80.62%	90.17%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.52%	96.38%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	80.51%	92.26%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	80.45%	99.00%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	80.03%	92.80%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583600
• LOTUS: LTS0114078
• wikiData: Q75064424