Trichodermide B

Details

• Internal ID: aebcb4ee-f804-4eca-8891-40b1403ea9a8
• 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-4-methylpentan-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
• InChI: InChI=1S/C58H102N12O13/c1-18-34(9)44(50(78)61-39(29-32(5)6)47(75)67-57(14,15)54(82)69-26-20-22-40(69)48(76)60-37(30-71)28-31(3)4)65-49(77)41-23-21-27-70(41)55(83)58(16,17)68-52(80)43(33(7)8)63-51(79)45(35(10)19-2)64-46(74)38(24-25-42(59)73)62-53(81)56(12,13)66-36(11)72/h31-35,37-41,43-45,71H,18-30H2,1-17H3,(H2,59,73)(H,60,76)(H,61,78)(H,62,81)(H,63,79)(H,64,74)(H,65,77)(H,66,72)(H,67,75)(H,68,80)/t34-,35-,37-,38-,39-,40-,41-,43-,44-,45-/m0/s1
• InChI Key: LXRKJCRDBCXEOB-QGSMRZEFSA-N
• Popularity: 2 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

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7688	76.88%
Caco-2	-	0.8597	85.97%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Lysosomes	0.6661	66.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8717	87.17%
OATP1B3 inhibitior	+	0.9386	93.86%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9412	94.12%
P-glycoprotein inhibitior	+	0.7430	74.30%
P-glycoprotein substrate	+	0.8754	87.54%
CYP3A4 substrate	+	0.7133	71.33%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.8494	84.94%
CYP3A4 inhibition	-	0.5261	52.61%
CYP2C9 inhibition	-	0.8902	89.02%
CYP2C19 inhibition	-	0.7642	76.42%
CYP2D6 inhibition	-	0.8894	88.94%
CYP1A2 inhibition	-	0.8981	89.81%
CYP2C8 inhibition	+	0.4944	49.44%
CYP inhibitory promiscuity	-	0.9754	97.54%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.6000	60.00%
Eye corrosion	-	0.9799	97.99%
Eye irritation	-	0.8965	89.65%
Skin irritation	-	0.7837	78.37%
Skin corrosion	-	0.8734	87.34%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3893	38.93%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.5657	56.57%
skin sensitisation	-	0.8785	87.85%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.5190	51.90%
Acute Oral Toxicity (c)	III	0.6627	66.27%
Estrogen receptor binding	+	0.6732	67.32%
Androgen receptor binding	+	0.7445	74.45%
Thyroid receptor binding	+	0.6136	61.36%
Glucocorticoid receptor binding	+	0.7216	72.16%
Aromatase binding	+	0.7347	73.47%
PPAR gamma	+	0.7850	78.50%
Honey bee toxicity	-	0.8185	81.85%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	-	0.6701	67.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3837	P07711	Cathepsin L	99.76%	96.61%
CHEMBL2581	P07339	Cathepsin D	99.53%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.25%	97.25%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	99.18%	98.94%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.82%	98.33%
CHEMBL220	P22303	Acetylcholinesterase	98.66%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.29%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	98.18%	93.56%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	98.15%	92.38%
CHEMBL4123	P30989	Neurotensin receptor 1	97.70%	96.67%
CHEMBL4801	P29466	Caspase-1	97.31%	96.85%
CHEMBL2514	O95665	Neurotensin receptor 2	96.41%	100.00%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	96.23%	97.43%
CHEMBL259	P32245	Melanocortin receptor 4	95.43%	95.38%
CHEMBL340	P08684	Cytochrome P450 3A4	95.21%	91.19%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	95.11%	96.03%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	94.91%	99.77%
CHEMBL4227	P25090	Lipoxin A4 receptor	94.85%	100.00%
CHEMBL333	P08253	Matrix metalloproteinase-2	94.77%	96.31%
CHEMBL4588	P22894	Matrix metalloproteinase 8	94.35%	94.66%
CHEMBL3437	Q16853	Amine oxidase, copper containing	93.89%	94.00%
CHEMBL237	P41145	Kappa opioid receptor	93.71%	98.10%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	93.71%	96.67%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	93.42%	96.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.37%	97.09%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.25%	97.64%
CHEMBL321	P14780	Matrix metalloproteinase 9	93.15%	92.12%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.98%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.92%	97.14%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	92.34%	97.50%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	92.15%	83.14%
CHEMBL2094135	Q96BI3	Gamma-secretase	90.70%	98.05%
CHEMBL3468	P55210	Caspase-7	90.60%	95.68%
CHEMBL3176	O43603	Galanin receptor 2	90.56%	98.89%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	90.35%	98.24%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.80%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.64%	96.95%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	89.48%	97.47%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	89.17%	96.28%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.10%	96.21%
CHEMBL206	P03372	Estrogen receptor alpha	88.97%	97.64%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.50%	94.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.03%	93.00%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	87.72%	97.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.38%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.77%	90.71%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.77%	96.90%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	86.61%	87.16%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.20%	99.17%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	86.00%	95.71%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.94%	98.75%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	85.86%	97.50%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.52%	89.50%
CHEMBL3776	Q14790	Caspase-8	85.22%	97.06%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	85.17%	88.42%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	85.08%	99.17%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	84.96%	83.10%
CHEMBL2664	P23526	Adenosylhomocysteinase	84.84%	86.67%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.22%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.09%	95.50%
CHEMBL3691	Q13822	Autotaxin	83.95%	96.39%
CHEMBL274	P51681	C-C chemokine receptor type 5	83.88%	98.77%
CHEMBL283	P08254	Matrix metalloproteinase 3	83.86%	97.29%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.55%	95.17%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	83.44%	95.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.39%	82.69%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	83.30%	92.50%
CHEMBL5028	O14672	ADAM10	83.10%	97.50%
CHEMBL255	P29275	Adenosine A2b receptor	82.91%	98.59%
CHEMBL3018	Q9Y5Y6	Matriptase	82.85%	98.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.31%	95.89%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	82.23%	95.36%
CHEMBL236	P41143	Delta opioid receptor	82.04%	99.35%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	82.04%	92.80%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.82%	90.08%
CHEMBL4015	P41597	C-C chemokine receptor type 2	81.41%	98.57%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.39%	96.00%
CHEMBL1873	P00750	Tissue-type plasminogen activator	81.29%	93.33%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	80.55%	91.81%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	80.39%	94.05%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.22%	91.03%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.17%	92.86%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589946
• LOTUS: LTS0171491
• wikiData: Q105159039