Trichorovin-IVb

Details

• Internal ID: ce1778f1-7f66-4db4-a93f-87f7623e2d68
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 2-[(2-acetamido-2-methylpropanoyl)amino]-N-[1-[[1-[[1-[2-[[1-[[1-[[1-[2-[(1-hydroxy-3-methylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide
• InChI: InChI=1S/C57H100N12O13/c1-30(2)26-37(46(74)60-39(28-32(5)6)48(76)66-56(14,15)53(81)69-25-19-21-42(69)50(78)62-40(29-70)33(7)8)61-49(77)41-20-18-24-68(41)54(82)57(16,17)67-51(79)44(34(9)10)64-47(75)38(27-31(3)4)59-45(73)36(22-23-43(58)72)63-52(80)55(12,13)65-35(11)71/h30-34,36-42,44,70H,18-29H2,1-17H3,(H2,58,72)(H,59,73)(H,60,74)(H,61,77)(H,62,78)(H,63,80)(H,64,75)(H,65,71)(H,66,76)(H,67,79)
• InChI Key: RVUDVZBWGGCLMG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₁₀₀N₁₂O₁₃
• Molecular Weight: 1161.50 g/mol
• Exact Mass: 1160.75328129 g/mol
• Topological Polar Surface Area (TPSA): 366.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 0.29
• H-Bond Acceptor: 13
• H-Bond Donor: 11
• Rotatable Bonds: 31

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6651	66.51%
Caco-2	-	0.8602	86.02%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Lysosomes	0.6893	68.93%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8854	88.54%
OATP1B3 inhibitior	+	0.9389	93.89%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9648	96.48%
P-glycoprotein inhibitior	+	0.7434	74.34%
P-glycoprotein substrate	+	0.8365	83.65%
CYP3A4 substrate	+	0.7072	70.72%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.8494	84.94%
CYP3A4 inhibition	-	0.7131	71.31%
CYP2C9 inhibition	-	0.8937	89.37%
CYP2C19 inhibition	-	0.7830	78.30%
CYP2D6 inhibition	-	0.8903	89.03%
CYP1A2 inhibition	-	0.9182	91.82%
CYP2C8 inhibition	-	0.6151	61.51%
CYP inhibitory promiscuity	-	0.9832	98.32%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.6118	61.18%
Eye corrosion	-	0.9790	97.90%
Eye irritation	-	0.8967	89.67%
Skin irritation	-	0.7735	77.35%
Skin corrosion	-	0.8709	87.09%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6491	64.91%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.5343	53.43%
skin sensitisation	-	0.8712	87.12%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.5633	56.33%
Acute Oral Toxicity (c)	III	0.6721	67.21%
Estrogen receptor binding	+	0.6421	64.21%
Androgen receptor binding	+	0.7345	73.45%
Thyroid receptor binding	+	0.6227	62.27%
Glucocorticoid receptor binding	+	0.7361	73.61%
Aromatase binding	+	0.7238	72.38%
PPAR gamma	+	0.7941	79.41%
Honey bee toxicity	-	0.8282	82.82%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	-	0.6044	60.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3837	P07711	Cathepsin L	99.61%	96.61%
CHEMBL2581	P07339	Cathepsin D	99.42%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.83%	97.25%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	98.61%	98.94%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.48%	98.33%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	97.87%	92.38%
CHEMBL220	P22303	Acetylcholinesterase	97.64%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.59%	93.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.42%	96.09%
CHEMBL237	P41145	Kappa opioid receptor	97.38%	98.10%
CHEMBL3468	P55210	Caspase-7	96.60%	95.68%
CHEMBL259	P32245	Melanocortin receptor 4	96.03%	95.38%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	95.93%	96.03%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	95.92%	98.24%
CHEMBL4123	P30989	Neurotensin receptor 1	95.65%	96.67%
CHEMBL4801	P29466	Caspase-1	94.79%	96.85%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	94.71%	96.47%
CHEMBL2514	O95665	Neurotensin receptor 2	94.62%	100.00%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	94.03%	97.50%
CHEMBL3437	Q16853	Amine oxidase, copper containing	94.01%	94.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	93.98%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.89%	97.09%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	93.77%	97.43%
CHEMBL340	P08684	Cytochrome P450 3A4	93.62%	91.19%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	93.62%	83.14%
CHEMBL4588	P22894	Matrix metalloproteinase 8	93.26%	94.66%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	93.13%	96.67%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	93.01%	97.14%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.78%	100.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	92.58%	97.64%
CHEMBL2094135	Q96BI3	Gamma-secretase	91.54%	98.05%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.67%	82.69%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	90.50%	83.10%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	90.27%	99.77%
CHEMBL283	P08254	Matrix metalloproteinase 3	89.53%	97.29%
CHEMBL3176	O43603	Galanin receptor 2	89.40%	98.89%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	89.37%	87.16%
CHEMBL274	P51681	C-C chemokine receptor type 5	89.11%	98.77%
CHEMBL333	P08253	Matrix metalloproteinase-2	89.10%	96.31%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.53%	90.08%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.29%	90.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.19%	93.00%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	87.95%	92.80%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.86%	94.33%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	87.08%	96.28%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	86.73%	95.71%
CHEMBL1873	P00750	Tissue-type plasminogen activator	85.89%	93.33%
CHEMBL3018	Q9Y5Y6	Matriptase	85.87%	98.33%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	85.87%	81.29%
CHEMBL4072	P07858	Cathepsin B	85.85%	93.67%
CHEMBL206	P03372	Estrogen receptor alpha	85.78%	97.64%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	85.54%	82.05%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.42%	100.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	85.41%	93.10%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.22%	95.89%
CHEMBL321	P14780	Matrix metalloproteinase 9	85.06%	92.12%
CHEMBL1801	P00747	Plasminogen	85.02%	92.44%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	84.33%	97.86%
CHEMBL5028	O14672	ADAM10	84.04%	97.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.96%	91.11%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	83.62%	88.42%
CHEMBL3691	Q13822	Autotaxin	83.41%	96.39%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.25%	95.50%
CHEMBL204	P00734	Thrombin	83.19%	96.01%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.18%	97.50%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	83.02%	97.23%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	82.95%	92.50%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	82.86%	97.47%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.72%	99.17%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.37%	96.21%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.19%	98.75%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.07%	96.90%
CHEMBL4015	P41597	C-C chemokine receptor type 2	81.44%	98.57%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	81.39%	95.36%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.35%	93.04%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.35%	95.17%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	80.88%	95.27%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.67%	90.24%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.58%	93.03%
CHEMBL5203	P33316	dUTP pyrophosphatase	80.47%	99.18%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.45%	96.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.37%	92.86%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.15%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.15%	95.89%
CHEMBL2334	P42574	Caspase-3	80.11%	98.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588456
• LOTUS: LTS0098150
• wikiData: Q104196993