Trichorzin HA-7

Details

• Internal ID: b5077443-1f44-47e0-ad9d-a39118bc5e43
• 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]-2-methylpropanoyl]amino]-2-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylbutanoyl]amino]-N-(1-hydroxy-4-methylpentan-2-yl)pentanediamide
• InChI: InChI=1S/C82H144N20O21/c1-27-81(25,73(121)91-50(31-33-55(83)105)62(110)88-49(41-103)36-42(3)4)101-72(120)79(21,22)97-65(113)53(38-44(7)8)90-66(114)54-30-29-35-102(54)75(123)80(23,24)98-64(112)52(37-43(5)6)89-58(108)40-86-70(118)77(17,18)99-68(116)60(46(11)12)94-67(115)59(45(9)10)93-63(111)51(32-34-56(84)106)92-74(122)82(26,28-2)100-71(119)78(19,20)96-61(109)47(13)87-57(107)39-85-69(117)76(15,16)95-48(14)104/h42-47,49-54,59-60,103H,27-41H2,1-26H3,(H2,83,105)(H2,84,106)(H,85,117)(H,86,118)(H,87,107)(H,88,110)(H,89,108)(H,90,114)(H,91,121)(H,92,122)(H,93,111)(H,94,115)(H,95,104)(H,96,109)(H,97,113)(H,98,112)(H,99,116)(H,100,119)(H,101,120)
• InChI Key: QZYFQIMEAOKPLV-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈₂H₁₄₄N₂₀O₂₁
• Molecular Weight: 1746.10 g/mol
• Exact Mass: 1745.08149168 g/mol
• Topological Polar Surface Area (TPSA): 621.00 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): -2.85
• H-Bond Acceptor: 21
• H-Bond Donor: 20
• Rotatable Bonds: 51

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8495	84.95%
Caco-2	-	0.8587	85.87%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Lysosomes	0.6420	64.20%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8489	84.89%
OATP1B3 inhibitior	+	0.9384	93.84%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9599	95.99%
P-glycoprotein inhibitior	+	0.7421	74.21%
P-glycoprotein substrate	+	0.8700	87.00%
CYP3A4 substrate	+	0.7348	73.48%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.8494	84.94%
CYP3A4 inhibition	-	0.6717	67.17%
CYP2C9 inhibition	-	0.8930	89.30%
CYP2C19 inhibition	-	0.7785	77.85%
CYP2D6 inhibition	-	0.8905	89.05%
CYP1A2 inhibition	-	0.9260	92.60%
CYP2C8 inhibition	+	0.6606	66.06%
CYP inhibitory promiscuity	-	0.9759	97.59%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.6172	61.72%
Eye corrosion	-	0.9794	97.94%
Eye irritation	-	0.8955	89.55%
Skin irritation	-	0.7867	78.67%
Skin corrosion	-	0.8821	88.21%
Ames mutagenesis	-	0.6678	66.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.6902	69.02%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.5407	54.07%
skin sensitisation	-	0.8896	88.96%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.8250	82.50%
Acute Oral Toxicity (c)	III	0.6602	66.02%
Estrogen receptor binding	-	0.5362	53.62%
Androgen receptor binding	+	0.7594	75.94%
Thyroid receptor binding	+	0.7308	73.08%
Glucocorticoid receptor binding	+	0.8139	81.39%
Aromatase binding	+	0.7968	79.68%
PPAR gamma	+	0.8000	80.00%
Honey bee toxicity	-	0.7591	75.91%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5476	54.76%
Fish aquatic toxicity	-	0.4793	47.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.88%	98.95%
CHEMBL220	P22303	Acetylcholinesterase	99.79%	94.45%
CHEMBL3837	P07711	Cathepsin L	99.35%	96.61%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	99.09%	98.94%
CHEMBL1914	P06276	Butyrylcholinesterase	99.01%	95.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.71%	98.33%
CHEMBL236	P41143	Delta opioid receptor	98.30%	99.35%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	98.12%	92.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.77%	96.09%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	97.58%	99.77%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.36%	93.56%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	96.27%	83.14%
CHEMBL2664	P23526	Adenosylhomocysteinase	95.91%	86.67%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	95.84%	87.16%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	95.84%	95.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.71%	97.25%
CHEMBL230	P35354	Cyclooxygenase-2	95.69%	89.63%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	95.57%	95.71%
CHEMBL340	P08684	Cytochrome P450 3A4	95.48%	91.19%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	95.39%	96.47%
CHEMBL237	P41145	Kappa opioid receptor	95.30%	98.10%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	95.30%	97.43%
CHEMBL2514	O95665	Neurotensin receptor 2	95.23%	100.00%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	95.20%	96.67%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.19%	97.09%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	95.10%	100.00%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	94.41%	96.03%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	94.10%	97.50%
CHEMBL4123	P30989	Neurotensin receptor 1	94.02%	96.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.97%	91.11%
CHEMBL2094135	Q96BI3	Gamma-secretase	93.91%	98.05%
CHEMBL3176	O43603	Galanin receptor 2	93.85%	98.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	93.64%	97.14%
CHEMBL3437	Q16853	Amine oxidase, copper containing	92.80%	94.00%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	92.61%	98.24%
CHEMBL259	P32245	Melanocortin receptor 4	92.58%	95.38%
CHEMBL4227	P25090	Lipoxin A4 receptor	92.52%	100.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	92.26%	94.66%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	91.78%	96.28%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	91.18%	97.23%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	90.83%	93.10%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	89.79%	83.10%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.79%	82.69%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.70%	97.29%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.01%	93.00%
CHEMBL1873	P00750	Tissue-type plasminogen activator	88.89%	93.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.25%	99.17%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	88.09%	96.90%
CHEMBL3018	Q9Y5Y6	Matriptase	87.97%	98.33%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	87.89%	97.64%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.46%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.31%	90.71%
CHEMBL2413	P32246	C-C chemokine receptor type 1	87.24%	89.50%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.90%	90.08%
CHEMBL249	P25103	Neurokinin 1 receptor	86.76%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.62%	96.00%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	86.49%	95.36%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.16%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.15%	94.33%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	85.70%	92.50%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	85.67%	95.00%
CHEMBL3234	P08631	Tyrosine-protein kinase HCK	85.65%	88.89%
CHEMBL3691	Q13822	Autotaxin	85.22%	96.39%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	85.22%	94.05%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	85.19%	97.50%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	85.02%	97.47%
CHEMBL4801	P29466	Caspase-1	85.01%	96.85%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	85.00%	81.29%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.93%	96.38%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.61%	97.21%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	84.57%	90.24%
CHEMBL4015	P41597	C-C chemokine receptor type 2	84.55%	98.57%
CHEMBL206	P03372	Estrogen receptor alpha	84.45%	97.64%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.00%	96.95%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	83.91%	88.81%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.71%	95.50%
CHEMBL283	P08254	Matrix metalloproteinase 3	83.58%	97.29%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	83.36%	82.38%
CHEMBL1075317	P61964	WD repeat-containing protein 5	82.99%	96.33%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	82.93%	92.80%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	82.80%	95.27%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.64%	95.89%
CHEMBL255	P29275	Adenosine A2b receptor	82.56%	98.59%
CHEMBL274	P51681	C-C chemokine receptor type 5	82.56%	98.77%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	82.35%	88.42%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	81.81%	96.67%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.75%	95.89%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	81.50%	89.33%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.45%	92.86%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.33%	93.03%
CHEMBL333	P08253	Matrix metalloproteinase-2	81.16%	96.31%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.94%	96.21%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	80.83%	96.25%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.37%	95.83%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585234
• LOTUS: LTS0157484
• wikiData: Q77386450