Trichorozin-IV

Details

• Internal ID: 460ea773-c07a-41c8-b7fd-83e554969eb1
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: 2-[(2-acetamido-2-methylpropanoyl)amino]-N-[1-[[1-[[1-[2-[[1-[[1-[[1-[2-[(1-hydroxy-4-methylpentan-2-yl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide
• InChI: InChI=1S/C59H104N12O13/c1-18-35(9)45(65-47(75)39(24-25-44(60)74)64-54(82)57(12,13)67-37(11)73)52(80)62-40(29-33(5)6)48(76)69-59(16,17)56(84)71-27-21-23-43(71)51(79)66-46(36(10)19-2)53(81)63-41(30-34(7)8)49(77)68-58(14,15)55(83)70-26-20-22-42(70)50(78)61-38(31-72)28-32(3)4/h32-36,38-43,45-46,72H,18-31H2,1-17H3,(H2,60,74)(H,61,78)(H,62,80)(H,63,81)(H,64,82)(H,65,75)(H,66,79)(H,67,73)(H,68,77)(H,69,76)
• InChI Key: IICJGRPHDDKCDK-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₁₀₄N₁₂O₁₃
• Molecular Weight: 1189.50 g/mol
• Exact Mass: 1188.78458142 g/mol
• Topological Polar Surface Area (TPSA): 366.00 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 1.07
• H-Bond Acceptor: 13
• H-Bond Donor: 11
• Rotatable Bonds: 33

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7688	76.88%
Caco-2	-	0.8603	86.03%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Lysosomes	0.6661	66.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8797	87.97%
OATP1B3 inhibitior	+	0.9386	93.86%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9533	95.33%
P-glycoprotein inhibitior	+	0.7428	74.28%
P-glycoprotein substrate	+	0.8734	87.34%
CYP3A4 substrate	+	0.7066	70.66%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.8494	84.94%
CYP3A4 inhibition	-	0.5261	52.61%
CYP2C9 inhibition	-	0.8902	89.02%
CYP2C19 inhibition	-	0.7642	76.42%
CYP2D6 inhibition	-	0.8894	88.94%
CYP1A2 inhibition	-	0.8981	89.81%
CYP2C8 inhibition	-	0.5716	57.16%
CYP inhibitory promiscuity	-	0.9754	97.54%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.6000	60.00%
Eye corrosion	-	0.9799	97.99%
Eye irritation	-	0.8964	89.64%
Skin irritation	-	0.7837	78.37%
Skin corrosion	-	0.8734	87.34%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3913	39.13%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.5532	55.32%
skin sensitisation	-	0.8785	87.85%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.4758	47.58%
Acute Oral Toxicity (c)	III	0.6627	66.27%
Estrogen receptor binding	+	0.6693	66.93%
Androgen receptor binding	+	0.7455	74.55%
Thyroid receptor binding	+	0.6088	60.88%
Glucocorticoid receptor binding	+	0.7195	71.95%
Aromatase binding	+	0.7324	73.24%
PPAR gamma	+	0.7793	77.93%
Honey bee toxicity	-	0.8318	83.18%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	-	0.6701	67.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3837	P07711	Cathepsin L	99.73%	96.61%
CHEMBL2581	P07339	Cathepsin D	99.44%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.97%	97.25%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	98.95%	98.94%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.65%	98.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.45%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.98%	93.56%
CHEMBL4123	P30989	Neurotensin receptor 1	97.79%	96.67%
CHEMBL220	P22303	Acetylcholinesterase	97.51%	94.45%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	97.10%	97.43%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	96.97%	92.38%
CHEMBL2514	O95665	Neurotensin receptor 2	96.39%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	95.72%	91.19%
CHEMBL259	P32245	Melanocortin receptor 4	95.63%	95.38%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	95.60%	96.03%
CHEMBL4801	P29466	Caspase-1	95.19%	96.85%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	94.96%	99.77%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	94.90%	96.67%
CHEMBL4227	P25090	Lipoxin A4 receptor	94.85%	100.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	94.01%	97.64%
CHEMBL3437	Q16853	Amine oxidase, copper containing	93.87%	94.00%
CHEMBL237	P41145	Kappa opioid receptor	93.79%	98.10%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.27%	97.09%
CHEMBL333	P08253	Matrix metalloproteinase-2	93.10%	96.31%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.97%	97.14%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.37%	96.47%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.34%	100.00%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	92.34%	97.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.33%	96.95%
CHEMBL321	P14780	Matrix metalloproteinase 9	91.79%	92.12%
CHEMBL4588	P22894	Matrix metalloproteinase 8	91.47%	94.66%
CHEMBL2094135	Q96BI3	Gamma-secretase	90.61%	98.05%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	90.45%	98.24%
CHEMBL3176	O43603	Galanin receptor 2	90.20%	98.89%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	89.77%	97.47%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	89.68%	83.14%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	89.11%	96.28%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.50%	94.33%
CHEMBL206	P03372	Estrogen receptor alpha	88.43%	97.64%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.28%	97.21%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.09%	96.21%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.50%	95.89%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	86.85%	97.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.01%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.96%	99.17%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.87%	96.90%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	85.40%	83.10%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.38%	93.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	85.34%	95.71%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	85.08%	99.17%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	84.77%	91.81%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	84.70%	88.42%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.48%	98.75%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.29%	89.50%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	84.22%	87.16%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.22%	100.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.90%	97.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.72%	82.69%
CHEMBL2664	P23526	Adenosylhomocysteinase	83.42%	86.67%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	83.24%	95.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.05%	95.50%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	82.92%	95.36%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	82.92%	92.50%
CHEMBL3018	Q9Y5Y6	Matriptase	82.85%	98.33%
CHEMBL3691	Q13822	Autotaxin	82.63%	96.39%
CHEMBL236	P41143	Delta opioid receptor	82.39%	99.35%
CHEMBL255	P29275	Adenosine A2b receptor	82.27%	98.59%
CHEMBL274	P51681	C-C chemokine receptor type 5	82.24%	98.77%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.09%	95.89%
CHEMBL5028	O14672	ADAM10	82.03%	97.50%
CHEMBL4461	Q9NTG7	NAD-dependent deacetylase sirtuin 3	81.69%	94.36%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	81.23%	94.05%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.53%	91.03%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.28%	96.00%
CHEMBL4015	P41597	C-C chemokine receptor type 2	80.22%	98.57%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85106437
• LOTUS: LTS0173376
• wikiData: Q77370914