Trichodermide D

Details

• Internal ID: 3c622ed9-b482-4da9-99e2-ab302a03dcac
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-N-[(2S,3S)-1-[[(2S)-1-[[1-[(2S)-2-[[(2S,3S)-1-[[(2S)-1-[[1-[(2S)-2-[[(2S)-1-hydroxy-3-methylbutan-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]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide
• SMILES (Canonical): CCC(C)C(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(C(C)C)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C
• SMILES (Isomeric): CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)C(C)C)NC(=O)[C@@H]2CCCN2C(=O)C(C)(C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(=O)N)NC(=O)C(C)(C)NC(=O)C
• InChI: InChI=1S/C57H100N12O13/c1-18-33(9)43(49(77)59-37(28-30(3)4)46(74)66-56(14,15)53(81)68-26-20-22-39(68)47(75)60-38(29-70)31(5)6)64-48(76)40-23-21-27-69(40)54(82)57(16,17)67-51(79)42(32(7)8)62-50(78)44(34(10)19-2)63-45(73)36(24-25-41(58)72)61-52(80)55(12,13)65-35(11)71/h30-34,36-40,42-44,70H,18-29H2,1-17H3,(H2,58,72)(H,59,77)(H,60,75)(H,61,80)(H,62,78)(H,63,73)(H,64,76)(H,65,71)(H,66,74)(H,67,79)/t33-,34-,36-,37-,38+,39-,40-,42-,43-,44-/m0/s1
• InChI Key: GNPWSZMDKPTDLE-YFGUJFNBSA-N
• Popularity: 0 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

• RefChem:191164
• (2S)-2-((1-hydroxy-2-((1-hydroxyethylidene)amino)-2-methylpropylidene)amino)-N-((1S,2S)-1-(((1S)-1-((1-((2S)-2-(((1S,2S)-1-(((1S)-1-((1-((2S)-2-(((2S)-1-hydroxy-3-methylbutan-2-yl)-C-hydroxycarbonimidoyl)pyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl)-C-hydroxycarbonimidoyl)-3-methylbutyl)-C-hydroxycarbonimidoyl)-2-methylbutyl)-C-hydroxycarbonimidoyl)pyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl)-C-hydroxycarbonimidoyl)-2-methylpropyl)-C-hydroxycarbonimidoyl)-2-methylbutyl)pentanediimidate
• (2S)-2-((2-acetamido-2-methylpropanoyl)amino)-N-((2S,3S)-1-(((2S)-1-((1-((2S)-2-(((2S,3S)-1-(((2S)-1-((1-((2S)-2-(((2S)-1-hydroxy-3-methylbutan-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)-3-methyl-1-oxobutan-2-yl)amino)-3-methyl-1-oxopentan-2-yl)pentanediamide
• (2S)-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-2-methylpropylidene}amino)-N-[(1S,2S)-1-{[(1S)-1-({1-[(2S)-2-{[(1S,2S)-1-{[(1S)-1-({1-[(2S)-2-{[(2S)-1-hydroxy-3-methylbutan-2-yl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}-C-hydroxycarbonimidoyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}-2-methylbutyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}-2-methylbutyl]pentanediimidate
• (2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-N-[(2S,3S)-1-[[(2S)-1-[[1-[(2S)-2-[[(2S,3S)-1-[[(2S)-1-[[1-[(2S)-2-[[(2S)-1-hydroxy-3-methylbutan-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]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide
• CHEBI:209199

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8062	80.62%
Caco-2	-	0.8602	86.02%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Lysosomes	0.7139	71.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8711	87.11%
OATP1B3 inhibitior	+	0.9360	93.60%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9588	95.88%
P-glycoprotein inhibitior	+	0.7432	74.32%
P-glycoprotein substrate	+	0.8452	84.52%
CYP3A4 substrate	+	0.7129	71.29%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.8494	84.94%
CYP3A4 inhibition	-	0.5863	58.63%
CYP2C9 inhibition	-	0.8763	87.63%
CYP2C19 inhibition	-	0.7818	78.18%
CYP2D6 inhibition	-	0.8825	88.25%
CYP1A2 inhibition	-	0.9018	90.18%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.9779	97.79%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.6140	61.40%
Eye corrosion	-	0.9797	97.97%
Eye irritation	-	0.8967	89.67%
Skin irritation	-	0.7783	77.83%
Skin corrosion	-	0.8667	86.67%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3885	38.85%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.5532	55.32%
skin sensitisation	-	0.8723	87.23%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.4829	48.29%
Acute Oral Toxicity (c)	III	0.6752	67.52%
Estrogen receptor binding	+	0.6638	66.38%
Androgen receptor binding	+	0.7424	74.24%
Thyroid receptor binding	+	0.6252	62.52%
Glucocorticoid receptor binding	+	0.7240	72.40%
Aromatase binding	+	0.7274	72.74%
PPAR gamma	+	0.7872	78.72%
Honey bee toxicity	-	0.8191	81.91%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	-	0.5102	51.02%

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	99.21%	98.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.88%	97.25%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.60%	98.33%
CHEMBL220	P22303	Acetylcholinesterase	98.41%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	98.32%	93.56%
CHEMBL4801	P29466	Caspase-1	97.87%	96.85%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.83%	96.09%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	97.57%	92.38%
CHEMBL2514	O95665	Neurotensin receptor 2	96.72%	100.00%
CHEMBL4123	P30989	Neurotensin receptor 1	96.70%	96.67%
CHEMBL237	P41145	Kappa opioid receptor	95.66%	98.10%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	95.30%	96.03%
CHEMBL259	P32245	Melanocortin receptor 4	94.98%	95.38%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	94.76%	98.24%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	94.75%	83.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	94.63%	100.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	94.57%	94.66%
CHEMBL340	P08684	Cytochrome P450 3A4	94.43%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.43%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	94.38%	96.47%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	93.79%	100.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.75%	97.64%
CHEMBL3468	P55210	Caspase-7	93.50%	95.68%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	93.48%	97.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.93%	97.14%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	92.62%	97.43%
CHEMBL3437	Q16853	Amine oxidase, copper containing	92.51%	94.00%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	92.18%	99.77%
CHEMBL321	P14780	Matrix metalloproteinase 9	92.08%	92.12%
CHEMBL283	P08254	Matrix metalloproteinase 3	91.90%	97.29%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	91.89%	96.67%
CHEMBL333	P08253	Matrix metalloproteinase-2	91.68%	96.31%
CHEMBL2094135	Q96BI3	Gamma-secretase	90.63%	98.05%
CHEMBL206	P03372	Estrogen receptor alpha	90.07%	97.64%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.60%	92.86%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.64%	90.71%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	88.53%	83.10%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	88.52%	87.16%
CHEMBL3176	O43603	Galanin receptor 2	87.94%	98.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.81%	94.33%
CHEMBL204	P00734	Thrombin	87.59%	96.01%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	87.50%	95.71%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.19%	82.69%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.84%	93.00%
CHEMBL3691	Q13822	Autotaxin	86.50%	96.39%
CHEMBL274	P51681	C-C chemokine receptor type 5	86.41%	98.77%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	86.26%	97.47%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	85.93%	97.50%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	85.93%	97.23%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.87%	100.00%
CHEMBL3776	Q14790	Caspase-8	85.70%	97.06%
CHEMBL5203	P33316	dUTP pyrophosphatase	85.29%	99.18%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	85.24%	88.42%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	84.95%	96.28%
CHEMBL4072	P07858	Cathepsin B	84.67%	93.67%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.59%	95.89%
CHEMBL1873	P00750	Tissue-type plasminogen activator	84.53%	93.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.51%	96.95%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.22%	93.04%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.83%	95.17%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	83.76%	92.80%
CHEMBL5028	O14672	ADAM10	83.69%	97.50%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	83.62%	81.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.52%	99.17%
CHEMBL3018	Q9Y5Y6	Matriptase	83.34%	98.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.18%	96.90%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.02%	96.21%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.94%	95.50%
CHEMBL268	P43235	Cathepsin K	82.70%	96.85%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	82.64%	95.36%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	82.60%	99.17%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.58%	98.75%
CHEMBL4015	P41597	C-C chemokine receptor type 2	82.57%	98.57%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	82.39%	82.05%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.37%	97.21%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	82.12%	95.00%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	81.55%	97.86%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.89%	90.24%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.52%	96.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.17%	93.03%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	80.05%	92.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589948
• LOTUS: LTS0156999
• wikiData: Q105013107