trichoderin A1

Details

• Internal ID: 44f6d45e-9171-4def-ab3e-2cc5daa54667
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2S)-N-[(E,2S,4R)-1-[[1-[[1-[[(2S,3S)-1-[[(2S)-1-[[1-[[1-[[(2S)-1-[2-hydroxyethyl(methyl)amino]propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodec-6-en-2-yl]-1-[(2R)-2-methyldecanoyl]pyrrolidine-2-carboxamide
• SMILES (Canonical): CCCCCCCCC(C)C(=O)N1CCCC1C(=O)NC(CC(C)CC=CC(=O)CC)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C(C)CC)C(=O)NC(C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)CN(C)CCO
• SMILES (Isomeric): CCCCCCCC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C[C@H](C)C/C=C/C(=O)CC)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](C)CN(C)CCO
• InChI: InChI=1S/C60H108N10O11/c1-19-22-23-24-25-26-30-41(8)52(77)70-33-28-32-45(70)49(74)62-44(36-39(6)29-27-31-43(72)21-3)48(73)65-59(14,15)55(80)68-58(12,13)54(79)64-47(40(7)20-2)50(75)63-46(38(4)5)51(76)66-60(16,17)56(81)67-57(10,11)53(78)61-42(9)37-69(18)34-35-71/h27,31,38-42,44-47,71H,19-26,28-30,32-37H2,1-18H3,(H,61,78)(H,62,74)(H,63,75)(H,64,79)(H,65,73)(H,66,76)(H,67,81)(H,68,80)/b31-27+/t39-,40+,41-,42+,44+,45+,46+,47+/m1/s1
• InChI Key: UTAHJHKZUWFBTO-OIVUKLAESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₆₀H₁₀₈N₁₀O₁₁
• Molecular Weight: 1145.60 g/mol
• Exact Mass: 1144.81990430 g/mol
• Topological Polar Surface Area (TPSA): 294.00 Ų
• XlogP: 7.00
• Atomic LogP (AlogP): 4.48
• H-Bond Acceptor: 12
• H-Bond Donor: 9
• Rotatable Bonds: 37

Synonyms

• RefChem:191117
• (2S)-N-((E,2S,3R)-1-((1-((1-(((2S,3S)-1-(((2S)-1-((1-((1-(((2S)-1-(2-hydroxyethyl(methyl)amino)propan-2-yl)amino)-2-methyl-1-oxopropan-2-yl)amino)-2-methyl-1-oxopropan-2-yl)amino)-3-methyl-1-oxobutan-2-yl)amino)-3-methyl-1-oxopentan-2-yl)amino)-2-methyl-1-oxopropan-2-yl)amino)-2-methyl-1-oxopropan-2-yl)amino)-3-methyl-1,7-dioxonon-5-en-2-yl)-1-((2R)-2-methyldecanoyl)pyrrolidine-2-carboxamide
• (2S)-N-((E,2S,4R)-1-((1-((1-(((2S,3S)-1-(((2S)-1-((1-((1-(((2S)-1-(2-hydroxyethyl(methyl)amino)propan-2-yl)amino)-2-methyl-1-oxopropan-2-yl)amino)-2-methyl-1-oxopropan-2-yl)amino)-3-methyl-1-oxobutan-2-yl)amino)-3-methyl-1-oxopentan-2-yl)amino)-2-methyl-1-oxopropan-2-yl)amino)-2-methyl-1-oxopropan-2-yl)amino)-4-methyl-1,8-dioxodec-6-en-2-yl)-1-((2R)-2-methyldecanoyl)pyrrolidine-2-carboxamide
• CHEMBL1086383
• CHEBI:226773

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8529	85.29%
Caco-2	-	0.8596	85.96%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5111	51.11%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8454	84.54%
OATP1B3 inhibitior	+	0.9199	91.99%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9700	97.00%
P-glycoprotein inhibitior	+	0.7443	74.43%
P-glycoprotein substrate	+	0.8235	82.35%
CYP3A4 substrate	+	0.7441	74.41%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8256	82.56%
CYP3A4 inhibition	-	0.7055	70.55%
CYP2C9 inhibition	-	0.8796	87.96%
CYP2C19 inhibition	-	0.8085	80.85%
CYP2D6 inhibition	-	0.8728	87.28%
CYP1A2 inhibition	-	0.9361	93.61%
CYP2C8 inhibition	+	0.6436	64.36%
CYP inhibitory promiscuity	-	0.9835	98.35%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6170	61.70%
Eye corrosion	-	0.9821	98.21%
Eye irritation	-	0.8971	89.71%
Skin irritation	-	0.7837	78.37%
Skin corrosion	-	0.8270	82.70%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6869	68.69%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.7235	72.35%
skin sensitisation	-	0.8800	88.00%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.6561	65.61%
Acute Oral Toxicity (c)	III	0.6346	63.46%
Estrogen receptor binding	+	0.6863	68.63%
Androgen receptor binding	+	0.7310	73.10%
Thyroid receptor binding	+	0.6133	61.33%
Glucocorticoid receptor binding	+	0.7570	75.70%
Aromatase binding	+	0.7153	71.53%
PPAR gamma	+	0.7904	79.04%
Honey bee toxicity	-	0.7991	79.91%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6846	68.46%
Fish aquatic toxicity	-	0.4094	40.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.78%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.74%	96.61%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.90%	98.33%
CHEMBL4801	P29466	Caspase-1	98.79%	96.85%
CHEMBL237	P41145	Kappa opioid receptor	98.72%	98.10%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	98.67%	92.86%
CHEMBL230	P35354	Cyclooxygenase-2	98.63%	89.63%
CHEMBL321	P14780	Matrix metalloproteinase 9	98.22%	92.12%
CHEMBL2514	O95665	Neurotensin receptor 2	98.13%	100.00%
CHEMBL204	P00734	Thrombin	98.08%	96.01%
CHEMBL4123	P30989	Neurotensin receptor 1	97.79%	96.67%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.78%	93.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.50%	97.25%
CHEMBL5979	P05186	Alkaline phosphatase, tissue-nonspecific isozyme	97.48%	85.40%
CHEMBL283	P08254	Matrix metalloproteinase 3	96.99%	97.29%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	96.34%	97.47%
CHEMBL4588	P22894	Matrix metalloproteinase 8	96.14%	94.66%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	96.09%	96.47%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.06%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.95%	99.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	95.59%	100.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	95.37%	91.81%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	95.33%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	95.08%	96.38%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	94.87%	97.50%
CHEMBL5103	Q969S8	Histone deacetylase 10	94.86%	90.08%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	94.51%	97.50%
CHEMBL4072	P07858	Cathepsin B	94.30%	93.67%
CHEMBL340	P08684	Cytochrome P450 3A4	94.20%	91.19%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	94.19%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.84%	97.29%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	92.93%	97.64%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	92.92%	91.03%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	92.76%	98.94%
CHEMBL3468	P55210	Caspase-7	92.48%	95.68%
CHEMBL3524	P56524	Histone deacetylase 4	92.16%	92.97%
CHEMBL255	P29275	Adenosine A2b receptor	92.09%	98.59%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.03%	90.71%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	91.69%	95.52%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	91.50%	94.05%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	90.57%	98.24%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	90.38%	95.36%
CHEMBL220	P22303	Acetylcholinesterase	90.38%	94.45%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	90.31%	94.33%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	90.24%	98.75%
CHEMBL3691	Q13822	Autotaxin	89.91%	96.39%
CHEMBL333	P08253	Matrix metalloproteinase-2	89.59%	96.31%
CHEMBL236	P41143	Delta opioid receptor	89.53%	99.35%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.09%	95.89%
CHEMBL206	P03372	Estrogen receptor alpha	89.02%	97.64%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.36%	95.17%
CHEMBL3776	Q14790	Caspase-8	88.28%	97.06%
CHEMBL1873	P00750	Tissue-type plasminogen activator	88.11%	93.33%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	87.66%	83.14%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.38%	93.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.07%	97.14%
CHEMBL2885	P07451	Carbonic anhydrase III	87.02%	87.45%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	86.88%	96.03%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	86.77%	97.86%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	86.37%	97.43%
CHEMBL4073	P09237	Matrix metalloproteinase 7	86.31%	97.56%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	86.15%	81.29%
CHEMBL202	P00374	Dihydrofolate reductase	85.85%	89.92%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.58%	95.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.55%	91.24%
CHEMBL5203	P33316	dUTP pyrophosphatase	85.41%	99.18%
CHEMBL226	P30542	Adenosine A1 receptor	85.34%	95.93%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	85.10%	95.00%
CHEMBL1978	P11511	Cytochrome P450 19A1	84.84%	91.76%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	84.71%	90.24%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.02%	96.90%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.00%	95.89%
CHEMBL4506	Q96EB6	NAD-dependent deacetylase sirtuin 1	83.96%	88.33%
CHEMBL5028	O14672	ADAM10	83.78%	97.50%
CHEMBL268	P43235	Cathepsin K	83.78%	96.85%
CHEMBL3310	Q96DB2	Histone deacetylase 11	83.19%	88.56%
CHEMBL274	P51681	C-C chemokine receptor type 5	83.11%	98.77%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	83.06%	92.38%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	82.75%	99.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.66%	95.56%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	82.42%	82.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.95%	97.09%
CHEMBL325	Q13547	Histone deacetylase 1	81.93%	95.92%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	81.91%	95.27%
CHEMBL332	P03956	Matrix metalloproteinase-1	81.82%	94.50%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	81.79%	99.77%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.69%	96.21%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.63%	89.34%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.64%	96.95%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.62%	82.38%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.39%	92.88%
CHEMBL4581	P52732	Kinesin-like protein 1	80.39%	93.18%

Plants that contains it

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Cross-Links

• PubChem: 46891554
• LOTUS: LTS0149033
• wikiData: Q105278634