Trichovirin II 3a

Details

• Internal ID: 6f9e5e3b-13c7-4c71-993a-a196ae2beaea
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[(2-acetamido-2-methylpropanoyl)amino]acetyl]amino]propanoylamino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-N-(1-hydroxy-4-methylpentan-2-yl)pentanediamide
• SMILES (Canonical): CCC(C)(C(=O)NC(C(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)CO)NC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)CNC(=O)C(C)(C)NC(=O)C
• SMILES (Isomeric): CCC(C)(C(=O)NC(C(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)CO)NC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)CNC(=O)C(C)(C)NC(=O)C
• InChI: InChI=1S/C80H140N20O21/c1-27-80(26,97-60(109)49(31-33-54(82)104)90-67(116)75(16,17)94-61(110)50(36-42(4)5)87-58(107)45(10)85-55(105)38-83-65(114)73(12,13)92-46(11)102)71(120)91-57(44(8)9)64(113)96-74(14,15)66(115)84-39-56(106)93-77(20,21)69(118)99-79(24,25)72(121)100-34-28-29-52(100)63(112)88-51(37-43(6)7)62(111)95-78(22,23)70(119)98-76(18,19)68(117)89-48(30-32-53(81)103)59(108)86-47(40-101)35-41(2)3/h41-45,47-52,57,101H,27-40H2,1-26H3,(H2,81,103)(H2,82,104)(H,83,114)(H,84,115)(H,85,105)(H,86,108)(H,87,107)(H,88,112)(H,89,117)(H,90,116)(H,91,120)(H,92,102)(H,93,106)(H,94,110)(H,95,111)(H,96,113)(H,97,109)(H,98,119)(H,99,118)
• InChI Key: ZXDDOBWNYWMQMH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈₀H₁₄₀N₂₀O₂₁
• Molecular Weight: 1718.10 g/mol
• Exact Mass: 1717.05019156 g/mol
• Topological Polar Surface Area (TPSA): 621.00 Ų
• XlogP: -0.90
• Atomic LogP (AlogP): -3.49
• 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	-	0.8585	85.85%
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	+	0.8422	84.22%
OATP1B3 inhibitior	+	0.9413	94.13%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9599	95.99%
P-glycoprotein inhibitior	+	0.7422	74.22%
P-glycoprotein substrate	+	0.8686	86.86%
CYP3A4 substrate	+	0.7397	73.97%
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	+	0.6683	66.83%
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	-	0.8955	89.55%
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	+	0.6942	69.42%
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	-	0.6820	68.20%
Acute Oral Toxicity (c)	III	0.6629	66.29%
Estrogen receptor binding	-	0.5223	52.23%
Androgen receptor binding	+	0.7567	75.67%
Thyroid receptor binding	+	0.7276	72.76%
Glucocorticoid receptor binding	+	0.8094	80.94%
Aromatase binding	+	0.7963	79.63%
PPAR gamma	+	0.7978	79.78%
Honey bee toxicity	-	0.7378	73.78%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5224	52.24%
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	99.83%	98.95%
CHEMBL220	P22303	Acetylcholinesterase	99.78%	94.45%
CHEMBL3837	P07711	Cathepsin L	99.64%	96.61%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	99.18%	98.94%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.85%	98.33%
CHEMBL1914	P06276	Butyrylcholinesterase	98.84%	95.00%
CHEMBL236	P41143	Delta opioid receptor	98.52%	99.35%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.75%	96.09%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	97.60%	92.38%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.58%	93.56%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	97.54%	99.77%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.26%	97.25%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	97.01%	96.67%
CHEMBL237	P41145	Kappa opioid receptor	96.44%	98.10%
CHEMBL2514	O95665	Neurotensin receptor 2	96.29%	100.00%
CHEMBL230	P35354	Cyclooxygenase-2	96.20%	89.63%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.07%	97.09%
CHEMBL2094135	Q96BI3	Gamma-secretase	96.00%	98.05%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	95.99%	100.00%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	95.87%	98.24%
CHEMBL259	P32245	Melanocortin receptor 4	95.75%	95.38%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	95.35%	96.47%
CHEMBL4588	P22894	Matrix metalloproteinase 8	95.15%	94.66%
CHEMBL3176	O43603	Galanin receptor 2	94.87%	98.89%
CHEMBL340	P08684	Cytochrome P450 3A4	94.72%	91.19%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	94.62%	96.03%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	94.46%	97.43%
CHEMBL3437	Q16853	Amine oxidase, copper containing	94.24%	94.00%
CHEMBL4123	P30989	Neurotensin receptor 1	94.22%	96.67%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	94.08%	95.71%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	93.98%	97.14%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.82%	97.29%
CHEMBL4227	P25090	Lipoxin A4 receptor	93.79%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.78%	82.69%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.62%	97.64%
CHEMBL2664	P23526	Adenosylhomocysteinase	93.59%	86.67%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	93.57%	83.14%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	93.14%	96.28%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.94%	95.17%
CHEMBL5103	Q969S8	Histone deacetylase 10	92.85%	90.08%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	92.53%	97.47%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	91.84%	87.16%
CHEMBL4801	P29466	Caspase-1	91.44%	96.85%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	91.38%	83.10%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	91.25%	93.10%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	91.09%	97.50%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	91.04%	97.23%
CHEMBL206	P03372	Estrogen receptor alpha	90.61%	97.64%
CHEMBL283	P08254	Matrix metalloproteinase 3	90.10%	97.29%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	90.05%	88.42%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.53%	100.00%
CHEMBL3018	Q9Y5Y6	Matriptase	89.42%	98.33%
CHEMBL333	P08253	Matrix metalloproteinase-2	88.96%	96.31%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	88.91%	97.50%
CHEMBL1873	P00750	Tissue-type plasminogen activator	88.73%	93.33%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	88.69%	95.36%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.53%	91.11%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	88.28%	96.90%
CHEMBL321	P14780	Matrix metalloproteinase 9	87.93%	92.12%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.76%	94.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.21%	93.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.80%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.71%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.50%	96.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	86.11%	91.81%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	85.79%	95.27%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.78%	92.86%
CHEMBL274	P51681	C-C chemokine receptor type 5	85.65%	98.77%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	85.25%	94.05%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.17%	99.17%
CHEMBL1075317	P61964	WD repeat-containing protein 5	84.96%	96.33%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	84.90%	92.80%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	84.50%	88.81%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	84.00%	95.00%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	83.36%	98.46%
CHEMBL3468	P55210	Caspase-7	83.31%	95.68%
CHEMBL249	P25103	Neurokinin 1 receptor	83.05%	99.17%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	82.96%	82.38%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.90%	98.75%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	82.72%	96.25%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.65%	95.50%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.17%	89.50%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.15%	92.88%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	81.92%	96.67%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	81.84%	89.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.79%	95.89%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.52%	95.83%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	81.27%	99.00%
CHEMBL3691	Q13822	Autotaxin	80.90%	96.39%
CHEMBL3776	Q14790	Caspase-8	80.88%	97.06%

Plants that contains it

• Ginkgo biloba

Cross-Links

• PubChem: 139585512
• LOTUS: LTS0245245
• wikiData: Q105100810