Trichorzin MA-2

Details

• Internal ID: fca92437-d3dd-4681-a745-7a2c21ea4a33
• 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]-3-hydroxypropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]-2-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-N-(1-hydroxy-3-methylbutan-2-yl)pentanediamide
• SMILES (Canonical): CCC(C)(C(=O)NC(CCC(=O)N)C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)NC(CC(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(CO)C(C)C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(C)(C)NC(=O)C
• SMILES (Isomeric): CCC(C)(C(=O)NC(CCC(=O)N)C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)NC(CC(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(CO)C(C)C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(C)(C)NC(=O)C
• InChI: InChI=1S/C81H142N20O22/c1-27-81(26,100-71(121)79(22,23)94-58(108)45(10)85-60(110)53(40-103)92-67(117)75(14,15)93-46(11)104)72(122)90-48(31-33-56(83)106)61(111)95-76(16,17)68(118)91-51(37-43(6)7)64(114)96-74(12,13)66(116)84-38-57(107)86-49(35-41(2)3)62(112)98-80(24,25)73(123)101-34-28-29-54(101)65(115)87-50(36-42(4)5)63(113)97-78(20,21)70(120)99-77(18,19)69(119)89-47(30-32-55(82)105)59(109)88-52(39-102)44(8)9/h41-45,47-54,102-103H,27-40H2,1-26H3,(H2,82,105)(H2,83,106)(H,84,116)(H,85,110)(H,86,107)(H,87,115)(H,88,109)(H,89,119)(H,90,122)(H,91,118)(H,92,117)(H,93,104)(H,94,108)(H,95,111)(H,96,114)(H,97,113)(H,98,112)(H,99,120)(H,100,121)
• InChI Key: LXIQHDLOYAJHFO-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₈₁H₁₄₂N₂₀O₂₂
• Molecular Weight: 1748.10 g/mol
• Exact Mass: 1747.06075624 g/mol
• Topological Polar Surface Area (TPSA): 642.00 Ų
• XlogP: -1.50
• Atomic LogP (AlogP): -4.13
• H-Bond Acceptor: 22
• H-Bond Donor: 21
• Rotatable Bonds: 50

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7714	77.14%
Caco-2	-	0.8584	85.84%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Lysosomes	0.7018	70.18%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8554	85.54%
OATP1B3 inhibitior	+	0.9252	92.52%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9519	95.19%
P-glycoprotein inhibitior	+	0.7420	74.20%
P-glycoprotein substrate	+	0.8508	85.08%
CYP3A4 substrate	+	0.7302	73.02%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.8494	84.94%
CYP3A4 inhibition	-	0.8528	85.28%
CYP2C9 inhibition	-	0.8818	88.18%
CYP2C19 inhibition	-	0.8395	83.95%
CYP2D6 inhibition	-	0.8880	88.80%
CYP1A2 inhibition	-	0.9096	90.96%
CYP2C8 inhibition	+	0.6472	64.72%
CYP inhibitory promiscuity	-	0.9755	97.55%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6205	62.05%
Eye corrosion	-	0.9807	98.07%
Eye irritation	-	0.8954	89.54%
Skin irritation	-	0.7707	77.07%
Skin corrosion	-	0.8996	89.96%
Ames mutagenesis	-	0.6578	65.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7022	70.22%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.5105	51.05%
skin sensitisation	-	0.8663	86.63%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.7764	77.64%
Acute Oral Toxicity (c)	III	0.6688	66.88%
Estrogen receptor binding	-	0.5144	51.44%
Androgen receptor binding	+	0.7441	74.41%
Thyroid receptor binding	+	0.7283	72.83%
Glucocorticoid receptor binding	+	0.8058	80.58%
Aromatase binding	+	0.8010	80.10%
PPAR gamma	+	0.7941	79.41%
Honey bee toxicity	-	0.7565	75.65%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5676	56.76%
Fish aquatic toxicity	-	0.3792	37.92%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL220	P22303	Acetylcholinesterase	99.94%	94.45%
CHEMBL2581	P07339	Cathepsin D	99.87%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.52%	96.61%
CHEMBL230	P35354	Cyclooxygenase-2	98.82%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.33%	96.09%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	98.25%	98.94%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	97.98%	98.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.41%	93.56%
CHEMBL236	P41143	Delta opioid receptor	97.04%	99.35%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	96.73%	98.24%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	96.48%	99.77%
CHEMBL259	P32245	Melanocortin receptor 4	95.89%	95.38%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	95.51%	96.47%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	95.50%	92.38%
CHEMBL340	P08684	Cytochrome P450 3A4	95.48%	91.19%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	95.18%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	95.13%	98.10%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.10%	97.09%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	95.08%	83.14%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	94.78%	97.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.71%	82.69%
CHEMBL1914	P06276	Butyrylcholinesterase	94.43%	95.00%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	94.38%	96.03%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.32%	95.17%
CHEMBL4588	P22894	Matrix metalloproteinase 8	94.29%	94.66%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.10%	91.11%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	94.05%	95.71%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	93.15%	97.50%
CHEMBL2514	O95665	Neurotensin receptor 2	93.12%	100.00%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	93.10%	87.16%
CHEMBL3176	O43603	Galanin receptor 2	93.02%	98.89%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	92.94%	93.10%
CHEMBL4227	P25090	Lipoxin A4 receptor	92.76%	100.00%
CHEMBL1873	P00750	Tissue-type plasminogen activator	92.39%	93.33%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	92.21%	96.67%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	91.76%	97.43%
CHEMBL2094135	Q96BI3	Gamma-secretase	91.69%	98.05%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.67%	97.29%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	90.61%	83.10%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	90.55%	97.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.08%	90.71%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	89.93%	94.05%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	89.76%	95.36%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.61%	96.00%
CHEMBL2664	P23526	Adenosylhomocysteinase	89.10%	86.67%
CHEMBL4123	P30989	Neurotensin receptor 1	88.23%	96.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.19%	99.17%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	88.14%	97.64%
CHEMBL3437	Q16853	Amine oxidase, copper containing	87.47%	94.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.12%	100.00%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	87.01%	96.28%
CHEMBL3018	Q9Y5Y6	Matriptase	86.96%	98.33%
CHEMBL4801	P29466	Caspase-1	86.76%	96.85%
CHEMBL1075317	P61964	WD repeat-containing protein 5	86.49%	96.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.43%	93.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.51%	94.33%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	85.47%	92.50%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	85.45%	90.24%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	85.33%	89.33%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	85.25%	97.50%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	84.95%	96.67%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.78%	89.50%
CHEMBL249	P25103	Neurokinin 1 receptor	84.53%	99.17%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	84.52%	95.27%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.30%	95.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.29%	96.90%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	84.17%	82.38%
CHEMBL4015	P41597	C-C chemokine receptor type 2	84.08%	98.57%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	84.04%	88.81%
CHEMBL3234	P08631	Tyrosine-protein kinase HCK	83.95%	88.89%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	83.85%	81.29%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.17%	97.25%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	83.09%	92.80%
CHEMBL206	P03372	Estrogen receptor alpha	82.97%	97.64%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.59%	95.89%
CHEMBL5203	P33316	dUTP pyrophosphatase	82.43%	99.18%
CHEMBL321	P14780	Matrix metalloproteinase 9	82.00%	92.12%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.85%	92.86%
CHEMBL283	P08254	Matrix metalloproteinase 3	81.79%	97.29%
CHEMBL5255	O00206	Toll-like receptor 4	81.63%	92.50%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	81.62%	82.05%
CHEMBL333	P08253	Matrix metalloproteinase-2	81.51%	96.31%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.24%	89.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.18%	93.04%
CHEMBL3691	Q13822	Autotaxin	81.15%	96.39%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.15%	95.89%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.14%	96.38%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.10%	93.03%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.00%	95.83%
CHEMBL274	P51681	C-C chemokine receptor type 5	80.96%	98.77%
CHEMBL3474	P14555	Phospholipase A2 group IIA	80.48%	94.05%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.47%	96.95%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	80.46%	95.00%
CHEMBL4073	P09237	Matrix metalloproteinase 7	80.09%	97.56%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	80.05%	91.81%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586262
• LOTUS: LTS0272631
• wikiData: Q77502562