Trichovirin II 1a

Details

• Internal ID: 40e42754-b259-46c3-bb35-69da5d9076f9
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 2-[2-[[2-[2-[[2-[(2-acetamido-2-methylpropanoyl)amino]acetyl]amino]propanoylamino]-4-methylpentanoyl]amino]propanoylamino]-N-[1-[[1-[[1-[[2-[[1-[[1-[2-[[1-[[1-[[1-[[5-amino-1-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxobutan-2-yl]pentanediamide
• InChI: InChI=1S/C79H138N20O21/c1-26-79(25,96-62(110)49(30-32-54(81)103)87-59(107)45(11)85-61(109)50(35-41(4)5)88-58(106)44(10)84-55(104)37-82-66(114)73(13,14)92-46(12)101)71(119)91-57(43(8)9)65(113)95-74(15,16)67(115)83-38-56(105)93-76(19,20)69(117)98-78(23,24)72(120)99-33-27-28-52(99)64(112)89-51(36-42(6)7)63(111)94-77(21,22)70(118)97-75(17,18)68(116)90-48(29-31-53(80)102)60(108)86-47(39-100)34-40(2)3/h40-45,47-52,57,100H,26-39H2,1-25H3,(H2,80,102)(H2,81,103)(H,82,114)(H,83,115)(H,84,104)(H,85,109)(H,86,108)(H,87,107)(H,88,106)(H,89,112)(H,90,116)(H,91,119)(H,92,101)(H,93,105)(H,94,111)(H,95,113)(H,96,110)(H,97,118)(H,98,117)
• InChI Key: FGLKWUFRMRITAZ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₉H₁₃₈N₂₀O₂₁
• Molecular Weight: 1704.10 g/mol
• Exact Mass: 1703.03454149 g/mol
• Topological Polar Surface Area (TPSA): 621.00 Ų
• XlogP: -1.10
• Atomic LogP (AlogP): -3.88
• H-Bond Acceptor: 21
• H-Bond Donor: 20
• Rotatable Bonds: 49

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7878	78.78%
Caco-2	-	0.8586	85.86%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Lysosomes	0.6588	65.88%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8429	84.29%
OATP1B3 inhibitior	+	0.9413	94.13%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9543	95.43%
P-glycoprotein inhibitior	+	0.7422	74.22%
P-glycoprotein substrate	+	0.8719	87.19%
CYP3A4 substrate	+	0.7406	74.06%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.8494	84.94%
CYP3A4 inhibition	-	0.6096	60.96%
CYP2C9 inhibition	-	0.8953	89.53%
CYP2C19 inhibition	-	0.7752	77.52%
CYP2D6 inhibition	-	0.8874	88.74%
CYP1A2 inhibition	-	0.8923	89.23%
CYP2C8 inhibition	+	0.6789	67.89%
CYP inhibitory promiscuity	-	0.9687	96.87%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.6171	61.71%
Eye corrosion	-	0.9793	97.93%
Eye irritation	-	0.8956	89.56%
Skin irritation	-	0.7851	78.51%
Skin corrosion	-	0.8809	88.09%
Ames mutagenesis	-	0.6678	66.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.6979	69.79%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	+	0.5032	50.32%
skin sensitisation	-	0.8834	88.34%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.6881	68.81%
Acute Oral Toxicity (c)	III	0.6629	66.29%
Estrogen receptor binding	-	0.5111	51.11%
Androgen receptor binding	+	0.7592	75.92%
Thyroid receptor binding	+	0.7164	71.64%
Glucocorticoid receptor binding	+	0.8054	80.54%
Aromatase binding	+	0.7936	79.36%
PPAR gamma	+	0.7967	79.67%
Honey bee toxicity	-	0.7336	73.36%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5024	50.24%
Fish aquatic toxicity	-	0.6399	63.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.84%	98.95%
CHEMBL220	P22303	Acetylcholinesterase	99.78%	94.45%
CHEMBL3837	P07711	Cathepsin L	99.63%	96.61%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	99.19%	98.94%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.88%	98.33%
CHEMBL236	P41143	Delta opioid receptor	98.58%	99.35%
CHEMBL1914	P06276	Butyrylcholinesterase	98.50%	95.00%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	97.84%	99.77%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.75%	96.09%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	97.73%	92.38%
CHEMBL230	P35354	Cyclooxygenase-2	97.62%	89.63%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.58%	93.56%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	96.88%	96.67%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.71%	97.25%
CHEMBL2514	O95665	Neurotensin receptor 2	96.34%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.19%	97.09%
CHEMBL237	P41145	Kappa opioid receptor	96.10%	98.10%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	96.09%	100.00%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	95.99%	98.24%
CHEMBL259	P32245	Melanocortin receptor 4	95.83%	95.38%
CHEMBL2094135	Q96BI3	Gamma-secretase	95.70%	98.05%
CHEMBL3176	O43603	Galanin receptor 2	95.40%	98.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	95.35%	96.47%
CHEMBL340	P08684	Cytochrome P450 3A4	95.32%	91.19%
CHEMBL4588	P22894	Matrix metalloproteinase 8	95.15%	94.66%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	94.62%	96.03%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	94.52%	83.14%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	94.11%	95.71%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	93.98%	97.14%
CHEMBL4123	P30989	Neurotensin receptor 1	93.97%	96.67%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	93.82%	97.43%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.82%	97.29%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.80%	97.64%
CHEMBL4227	P25090	Lipoxin A4 receptor	93.79%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.78%	82.69%
CHEMBL3437	Q16853	Amine oxidase, copper containing	93.73%	94.00%
CHEMBL2664	P23526	Adenosylhomocysteinase	93.59%	86.67%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	93.17%	97.47%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.92%	95.17%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	92.43%	96.28%
CHEMBL4801	P29466	Caspase-1	92.33%	96.85%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	92.16%	93.10%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	92.04%	97.23%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.93%	90.08%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	91.31%	87.16%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	90.83%	97.50%
CHEMBL206	P03372	Estrogen receptor alpha	90.48%	97.64%
CHEMBL1873	P00750	Tissue-type plasminogen activator	90.23%	93.33%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	90.05%	97.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.72%	96.00%
CHEMBL3018	Q9Y5Y6	Matriptase	89.68%	98.33%
CHEMBL283	P08254	Matrix metalloproteinase 3	89.67%	97.29%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.53%	100.00%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	89.26%	88.42%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	89.02%	96.90%
CHEMBL333	P08253	Matrix metalloproteinase-2	88.72%	96.31%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	88.69%	95.36%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	88.48%	83.10%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.42%	91.11%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.76%	94.33%
CHEMBL274	P51681	C-C chemokine receptor type 5	87.40%	98.77%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.37%	93.00%
CHEMBL321	P14780	Matrix metalloproteinase 9	87.07%	92.12%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.85%	92.86%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.80%	90.71%
CHEMBL1075317	P61964	WD repeat-containing protein 5	86.80%	96.33%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	86.63%	91.81%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	86.37%	82.38%
CHEMBL249	P25103	Neurokinin 1 receptor	86.15%	99.17%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	85.25%	94.05%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.17%	99.17%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	85.17%	95.27%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	84.99%	92.80%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.57%	95.50%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	83.88%	95.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.74%	95.83%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	83.29%	98.46%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	82.94%	96.25%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.90%	98.75%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	82.90%	88.81%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	82.69%	95.52%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.17%	89.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.98%	95.89%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	81.50%	81.29%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	81.27%	99.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.20%	92.88%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	81.15%	96.67%
CHEMBL5979	P05186	Alkaline phosphatase, tissue-nonspecific isozyme	80.86%	85.40%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	80.09%	94.01%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586675
• LOTUS: LTS0128409
• wikiData: Q77511850