Trichorzin PAu 4

Details

• Internal ID: 1ca8c47f-847d-4078-b727-fa65970d8e26
• 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-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]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-methylpropanoyl]amino]-N-[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]pentanediamide
• InChI: InChI=1S/C83H138N20O23/c1-42(2)36-52(64(115)99-83(23,24)75(126)103-35-25-26-55(103)66(117)90-53(37-43(3)4)65(116)98-82(21,22)74(125)102-79(15,16)70(121)91-50(31-33-56(84)108)61(112)88-48(40-104)38-47-27-29-49(107)30-28-47)89-58(110)39-86-68(119)76(9,10)100-67(118)59(44(5)6)94-72(123)78(13,14)97-63(114)51(32-34-57(85)109)92-71(122)80(17,18)101-73(124)81(19,20)96-60(111)45(7)87-62(113)54(41-105)93-69(120)77(11,12)95-46(8)106/h27-30,42-45,48,50-55,59,104-105,107H,25-26,31-41H2,1-24H3,(H2,84,108)(H2,85,109)(H,86,119)(H,87,113)(H,88,112)(H,89,110)(H,90,117)(H,91,121)(H,92,122)(H,93,120)(H,94,123)(H,95,106)(H,96,111)(H,97,114)(H,98,116)(H,99,115)(H,100,118)(H,101,124)(H,102,125)
• InChI Key: MMHGWPWSPHZCQC-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₈₃H₁₃₈N₂₀O₂₃
• Molecular Weight: 1784.10 g/mol
• Exact Mass: 1783.02437073 g/mol
• Topological Polar Surface Area (TPSA): 662.00 Ų
• XlogP: -2.10
• Atomic LogP (AlogP): -4.62
• H-Bond Acceptor: 23
• H-Bond Donor: 22
• Rotatable Bonds: 49

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8020	80.20%
Caco-2	-	0.8595	85.95%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5068	50.68%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8361	83.61%
OATP1B3 inhibitior	+	0.9334	93.34%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9548	95.48%
P-glycoprotein inhibitior	+	0.7419	74.19%
P-glycoprotein substrate	+	0.8757	87.57%
CYP3A4 substrate	+	0.7442	74.42%
CYP2C9 substrate	-	0.7904	79.04%
CYP2D6 substrate	-	0.8206	82.06%
CYP3A4 inhibition	-	0.8285	82.85%
CYP2C9 inhibition	-	0.9035	90.35%
CYP2C19 inhibition	-	0.8411	84.11%
CYP2D6 inhibition	-	0.8602	86.02%
CYP1A2 inhibition	-	0.9390	93.90%
CYP2C8 inhibition	+	0.7407	74.07%
CYP inhibitory promiscuity	-	0.9503	95.03%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6238	62.38%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.8954	89.54%
Skin irritation	-	0.7759	77.59%
Skin corrosion	-	0.9159	91.59%
Ames mutagenesis	-	0.7278	72.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7220	72.20%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.5282	52.82%
skin sensitisation	-	0.8749	87.49%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.7584	75.84%
Acute Oral Toxicity (c)	III	0.6229	62.29%
Estrogen receptor binding	-	0.6030	60.30%
Androgen receptor binding	+	0.7508	75.08%
Thyroid receptor binding	+	0.7744	77.44%
Glucocorticoid receptor binding	+	0.8348	83.48%
Aromatase binding	+	0.8138	81.38%
PPAR gamma	+	0.7865	78.65%
Honey bee toxicity	-	0.7405	74.05%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5024	50.24%
Fish aquatic toxicity	-	0.4176	41.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.97%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.79%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.59%	96.09%
CHEMBL220	P22303	Acetylcholinesterase	97.58%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.21%	91.11%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	97.13%	83.14%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	97.07%	93.10%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	97.04%	97.23%
CHEMBL2514	O95665	Neurotensin receptor 2	96.37%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.17%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	95.97%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.83%	97.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	95.53%	95.17%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	95.36%	98.94%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	95.35%	98.33%
CHEMBL259	P32245	Melanocortin receptor 4	94.72%	95.38%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	94.54%	100.00%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	94.42%	83.10%
CHEMBL236	P41143	Delta opioid receptor	93.68%	99.35%
CHEMBL3437	Q16853	Amine oxidase, copper containing	93.49%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	93.45%	97.14%
CHEMBL249	P25103	Neurokinin 1 receptor	93.44%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.90%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.38%	99.17%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	92.14%	96.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.12%	95.89%
CHEMBL1873	P00750	Tissue-type plasminogen activator	90.85%	93.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.96%	93.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.89%	90.71%
CHEMBL3176	O43603	Galanin receptor 2	89.78%	98.89%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	89.57%	96.67%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.54%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.26%	94.45%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.09%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.88%	82.69%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	88.59%	97.43%
CHEMBL2535	P11166	Glucose transporter	88.39%	98.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.25%	95.89%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	87.97%	82.86%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	87.96%	92.80%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	87.78%	89.33%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	87.65%	96.28%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.39%	96.95%
CHEMBL4123	P30989	Neurotensin receptor 1	87.31%	96.67%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	86.84%	98.24%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.77%	96.90%
CHEMBL230	P35354	Cyclooxygenase-2	85.43%	89.63%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	85.20%	97.64%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.70%	96.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	84.30%	98.05%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	83.51%	96.67%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	83.44%	82.38%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.20%	95.83%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	82.93%	90.93%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.99%	85.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.87%	89.00%
CHEMBL2163183	Q9NXA8	NAD-dependent protein deacylase sirtuin-5, mitochondrial	81.83%	96.53%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	81.49%	97.50%
CHEMBL2664	P23526	Adenosylhomocysteinase	81.41%	86.67%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.84%	96.47%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.63%	95.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.20%	90.08%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585378
• LOTUS: LTS0254301
• wikiData: Q77421170