Trichorovin-Ia

Details

• Internal ID: b1572405-7134-4aa2-a7ec-48826943c4a3
• 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-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]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]butanediamide
• SMILES (Canonical): CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CO)C(C)C)NC(=O)C2CCCN2C(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(CC(=O)N)NC(=O)C(C)(C)NC(=O)C
• SMILES (Isomeric): CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CO)C(C)C)NC(=O)C2CCCN2C(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(CC(=O)N)NC(=O)C(C)(C)NC(=O)C
• InChI: InChI=1S/C56H98N12O13/c1-29(2)24-35(44(72)58-36(25-30(3)4)46(74)65-55(14,15)53(81)68-23-19-21-41(68)49(77)61-39(28-69)32(7)8)59-48(76)40-20-18-22-67(40)52(80)56(16,17)66-47(75)37(26-31(5)6)60-50(78)43(33(9)10)63-45(73)38(27-42(57)71)62-51(79)54(12,13)64-34(11)70/h29-33,35-41,43,69H,18-28H2,1-17H3,(H2,57,71)(H,58,72)(H,59,76)(H,60,78)(H,61,77)(H,62,79)(H,63,73)(H,64,70)(H,65,74)(H,66,75)
• InChI Key: KNWLCGPPEUQMGB-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₉₈N₁₂O₁₃
• Molecular Weight: 1147.40 g/mol
• Exact Mass: 1146.73763123 g/mol
• Topological Polar Surface Area (TPSA): 366.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): -0.10
• H-Bond Acceptor: 13
• H-Bond Donor: 11
• Rotatable Bonds: 30

Synonyms

• RefChem:191247
• 2-((1-hydroxy-2-((1-hydroxyethylidene)amino)-2-methylpropylidene)amino)-N-(1-((1-((1-(2-((1-((1-((1-(2-((1-hydroxy-3-methylbutan-2-yl)-C-hydroxycarbonimidoyl)pyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl)-C-hydroxycarbonimidoyl)-3-methylbutyl)-C-hydroxycarbonimidoyl)-3-methylbutyl)-C-hydroxycarbonimidoyl)pyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl)-C-hydroxycarbonimidoyl)-3-methylbutyl)-C-hydroxycarbonimidoyl)-2-methylpropyl)butanediimidate
• 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)-4-methyl-1-oxopentan-2-yl)amino)-3-methyl-1-oxobutan-2-yl)butanediamide
• 2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-2-methylpropylidene}amino)-N-{1-[(1-{[1-(2-{[1-({1-[(1-{2-[(1-hydroxy-3-methylbutan-2-yl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl}-2-methyl-1-oxopropan-2-yl)-C-hydroxycarbonimidoyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-C-hydroxycarbonimidoyl]-2-methylpropyl}butanediimidate
• 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]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]butanediamide
• CHEBI:211737

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4868	48.68%
Caco-2	-	0.8599	85.99%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.6841	68.41%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8844	88.44%
OATP1B3 inhibitior	+	0.9340	93.40%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9385	93.85%
P-glycoprotein inhibitior	+	0.7428	74.28%
P-glycoprotein substrate	+	0.8232	82.32%
CYP3A4 substrate	+	0.7035	70.35%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.8494	84.94%
CYP3A4 inhibition	-	0.8046	80.46%
CYP2C9 inhibition	-	0.8726	87.26%
CYP2C19 inhibition	-	0.8076	80.76%
CYP2D6 inhibition	-	0.8875	88.75%
CYP1A2 inhibition	-	0.9067	90.67%
CYP2C8 inhibition	-	0.6284	62.84%
CYP inhibitory promiscuity	-	0.9743	97.43%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.6344	63.44%
Eye corrosion	-	0.9797	97.97%
Eye irritation	-	0.8968	89.68%
Skin irritation	-	0.7668	76.68%
Skin corrosion	-	0.8934	89.34%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3925	39.25%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.6157	61.57%
skin sensitisation	-	0.8504	85.04%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.5425	54.25%
Acute Oral Toxicity (c)	III	0.6463	64.63%
Estrogen receptor binding	+	0.7084	70.84%
Androgen receptor binding	+	0.7421	74.21%
Thyroid receptor binding	+	0.5842	58.42%
Glucocorticoid receptor binding	+	0.6842	68.42%
Aromatase binding	+	0.7236	72.36%
PPAR gamma	+	0.7789	77.89%
Honey bee toxicity	-	0.8444	84.44%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	-	0.6004	60.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.58%	98.95%
CHEMBL3468	P55210	Caspase-7	99.44%	95.68%
CHEMBL3837	P07711	Cathepsin L	99.33%	96.61%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	98.30%	98.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.15%	97.25%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	97.98%	98.33%
CHEMBL4801	P29466	Caspase-1	97.68%	96.85%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.64%	96.09%
CHEMBL237	P41145	Kappa opioid receptor	97.41%	98.10%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	96.99%	92.38%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.79%	93.56%
CHEMBL4123	P30989	Neurotensin receptor 1	96.41%	96.67%
CHEMBL4588	P22894	Matrix metalloproteinase 8	95.68%	94.66%
CHEMBL2514	O95665	Neurotensin receptor 2	94.80%	100.00%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	94.77%	96.03%
CHEMBL3437	Q16853	Amine oxidase, copper containing	94.62%	94.00%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	94.61%	97.50%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	93.87%	98.24%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	93.19%	100.00%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	93.18%	97.43%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	93.16%	96.47%
CHEMBL259	P32245	Melanocortin receptor 4	92.94%	95.38%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.46%	97.14%
CHEMBL3176	O43603	Galanin receptor 2	92.37%	98.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	92.36%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.18%	97.09%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	92.08%	97.64%
CHEMBL340	P08684	Cytochrome P450 3A4	91.78%	91.19%
CHEMBL321	P14780	Matrix metalloproteinase 9	91.76%	92.12%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	91.23%	83.14%
CHEMBL333	P08253	Matrix metalloproteinase-2	91.20%	96.31%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	90.59%	83.10%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	89.79%	92.80%
CHEMBL283	P08254	Matrix metalloproteinase 3	89.69%	97.29%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	89.64%	99.77%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	89.00%	96.67%
CHEMBL204	P00734	Thrombin	88.27%	96.01%
CHEMBL5103	Q969S8	Histone deacetylase 10	87.76%	90.08%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.55%	94.33%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	86.94%	88.42%
CHEMBL1801	P00747	Plasminogen	86.83%	92.44%
CHEMBL1873	P00750	Tissue-type plasminogen activator	86.59%	93.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.22%	96.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.14%	90.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.04%	93.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	85.58%	95.71%
CHEMBL2094135	Q96BI3	Gamma-secretase	85.34%	98.05%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	85.16%	81.29%
CHEMBL274	P51681	C-C chemokine receptor type 5	84.93%	98.77%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	84.76%	97.86%
CHEMBL5028	O14672	ADAM10	84.70%	97.50%
CHEMBL220	P22303	Acetylcholinesterase	84.65%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.20%	95.89%
CHEMBL2334	P42574	Caspase-3	84.10%	98.25%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.85%	93.04%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	83.85%	95.52%
CHEMBL3776	Q14790	Caspase-8	83.72%	97.06%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	83.70%	95.27%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	83.67%	90.24%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.54%	95.17%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	83.53%	97.47%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.31%	93.10%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.28%	94.45%
CHEMBL4015	P41597	C-C chemokine receptor type 2	83.26%	98.57%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	83.26%	87.16%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.26%	100.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	82.54%	90.93%
CHEMBL3691	Q13822	Autotaxin	82.38%	96.39%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.11%	97.21%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.04%	91.11%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	81.81%	99.17%
CHEMBL4073	P09237	Matrix metalloproteinase 7	81.68%	97.56%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.68%	98.75%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.59%	97.50%
CHEMBL5203	P33316	dUTP pyrophosphatase	81.22%	99.18%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.17%	95.50%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.04%	93.03%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	80.50%	98.46%
CHEMBL3474	P14555	Phospholipase A2 group IIA	80.37%	94.05%
CHEMBL4208	P20618	Proteasome component C5	80.17%	90.00%

Plants that contains it

• Ajuga reptans

Cross-Links

• PubChem: 139588343
• LOTUS: LTS0186104
• wikiData: Q105141695