Trichorovin-XIIa

Details

• Internal ID: 0a155e14-6f20-4203-a291-8cd9d96e7038
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 2-[(2-acetamido-2-methylpropanoyl)amino]-N-[1-[[1-[[1-[2-[[1-[[1-[[1-[2-[(1-hydroxy-3-methylpentan-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-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]butanediamide
• InChI: InChI=1S/C58H102N12O13/c1-18-33(8)40(30-71)62-50(78)42-24-22-26-70(42)54(82)57(14,15)67-48(76)38(28-32(6)7)60-46(74)37(27-31(4)5)61-49(77)41-23-21-25-69(41)55(83)58(16,17)68-52(80)45(35(10)20-3)65-51(79)44(34(9)19-2)64-47(75)39(29-43(59)73)63-53(81)56(12,13)66-36(11)72/h31-35,37-42,44-45,71H,18-30H2,1-17H3,(H2,59,73)(H,60,74)(H,61,77)(H,62,78)(H,63,81)(H,64,75)(H,65,79)(H,66,72)(H,67,76)(H,68,80)
• InChI Key: DPGFXJOCNWNJAL-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₁₀₂N₁₂O₁₃
• Molecular Weight: 1175.50 g/mol
• Exact Mass: 1174.76893135 g/mol
• Topological Polar Surface Area (TPSA): 366.00 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 0.68
• H-Bond Acceptor: 13
• H-Bond Donor: 11
• Rotatable Bonds: 32

Synonyms

• TV-XIIa peptide
• RefChem:191259
• 2-((2-acetamido-2-methylpropanoyl)amino)-N-(1-((1-((1-(2-((1-((1-((1-(2-((1-hydroxy-3-methylpentan-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-oxopentan-2-yl)amino)-3-methyl-1-oxopentan-2-yl)butanediamide
• CHEBI:201032

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6817	68.17%
Caco-2	-	0.8605	86.05%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.7119	71.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8710	87.10%
OATP1B3 inhibitior	+	0.9311	93.11%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9356	93.56%
P-glycoprotein inhibitior	+	0.7427	74.27%
P-glycoprotein substrate	+	0.8271	82.71%
CYP3A4 substrate	+	0.7052	70.52%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.8494	84.94%
CYP3A4 inhibition	-	0.7102	71.02%
CYP2C9 inhibition	-	0.8546	85.46%
CYP2C19 inhibition	-	0.8039	80.39%
CYP2D6 inhibition	-	0.8831	88.31%
CYP1A2 inhibition	-	0.8923	89.23%
CYP2C8 inhibition	+	0.4916	49.16%
CYP inhibitory promiscuity	-	0.9676	96.76%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.6363	63.63%
Eye corrosion	-	0.9801	98.01%
Eye irritation	-	0.8966	89.66%
Skin irritation	-	0.7703	77.03%
Skin corrosion	-	0.8892	88.92%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3814	38.14%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.6782	67.82%
skin sensitisation	-	0.8516	85.16%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.5337	53.37%
Acute Oral Toxicity (c)	III	0.6518	65.18%
Estrogen receptor binding	+	0.6758	67.58%
Androgen receptor binding	+	0.7519	75.19%
Thyroid receptor binding	+	0.5932	59.32%
Glucocorticoid receptor binding	+	0.6957	69.57%
Aromatase binding	+	0.7278	72.78%
PPAR gamma	+	0.7786	77.86%
Honey bee toxicity	-	0.8441	84.41%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	-	0.5082	50.82%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3837	P07711	Cathepsin L	99.69%	96.61%
CHEMBL2581	P07339	Cathepsin D	99.62%	98.95%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	98.64%	98.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.13%	96.09%
CHEMBL4801	P29466	Caspase-1	97.96%	96.85%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.92%	97.25%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	97.78%	98.33%
CHEMBL4123	P30989	Neurotensin receptor 1	97.55%	96.67%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.46%	93.56%
CHEMBL3468	P55210	Caspase-7	96.94%	95.68%
CHEMBL2514	O95665	Neurotensin receptor 2	96.88%	100.00%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	96.76%	97.43%
CHEMBL237	P41145	Kappa opioid receptor	96.60%	98.10%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	96.45%	96.95%
CHEMBL4588	P22894	Matrix metalloproteinase 8	95.29%	94.66%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	94.86%	97.50%
CHEMBL204	P00734	Thrombin	94.45%	96.01%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	94.41%	92.38%
CHEMBL340	P08684	Cytochrome P450 3A4	94.09%	91.19%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.99%	97.64%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	93.88%	100.00%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	93.81%	96.03%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	93.79%	98.24%
CHEMBL3437	Q16853	Amine oxidase, copper containing	93.31%	94.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	93.10%	100.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.83%	97.21%
CHEMBL259	P32245	Melanocortin receptor 4	92.78%	95.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.77%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.21%	96.47%
CHEMBL321	P14780	Matrix metalloproteinase 9	92.07%	92.12%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.04%	97.14%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	91.92%	99.77%
CHEMBL333	P08253	Matrix metalloproteinase-2	91.91%	96.31%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	91.84%	96.67%
CHEMBL3176	O43603	Galanin receptor 2	91.33%	98.89%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	90.32%	97.47%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	89.67%	83.14%
CHEMBL4461	Q9NTG7	NAD-dependent deacetylase sirtuin 3	88.39%	94.36%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	88.26%	83.10%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	88.02%	88.42%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.47%	92.86%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.44%	94.33%
CHEMBL2334	P42574	Caspase-3	87.43%	98.25%
CHEMBL2094135	Q96BI3	Gamma-secretase	87.43%	98.05%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	86.86%	90.24%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	86.83%	95.52%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.59%	93.04%
CHEMBL283	P08254	Matrix metalloproteinase 3	86.35%	97.29%
CHEMBL1873	P00750	Tissue-type plasminogen activator	85.64%	93.33%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	85.53%	90.93%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	85.33%	99.17%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	85.02%	95.71%
CHEMBL5028	O14672	ADAM10	84.32%	97.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.28%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.19%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.96%	95.89%
CHEMBL4015	P41597	C-C chemokine receptor type 2	83.92%	98.57%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	83.37%	95.27%
CHEMBL3691	Q13822	Autotaxin	83.32%	96.39%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	83.01%	97.23%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	82.71%	98.46%
CHEMBL5203	P33316	dUTP pyrophosphatase	81.85%	99.18%
CHEMBL206	P03372	Estrogen receptor alpha	81.31%	97.64%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.21%	93.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.15%	97.50%
CHEMBL3474	P14555	Phospholipase A2 group IIA	81.08%	94.05%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	81.05%	97.86%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.73%	95.50%
CHEMBL236	P41143	Delta opioid receptor	80.30%	99.35%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	80.12%	91.81%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584210
• LOTUS: LTS0038655
• wikiData: Q77281006