Trichorozin-II

Details

• Internal ID: c733a3d6-c4ed-4d3b-9785-e7e8cf848da9
• 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]-3-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-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(CC(C)C)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C
• SMILES (Isomeric): 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(CC(C)C)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C
• InChI: InChI=1S/C58H102N12O13/c1-18-34(9)44(64-46(74)37(24-25-43(59)73)63-53(81)56(12,13)66-36(11)72)51(79)60-38(28-31(3)4)47(75)68-58(16,17)55(83)70-27-21-23-42(70)50(78)65-45(35(10)19-2)52(80)61-39(29-32(5)6)48(76)67-57(14,15)54(82)69-26-20-22-41(69)49(77)62-40(30-71)33(7)8/h31-35,37-42,44-45,71H,18-30H2,1-17H3,(H2,59,73)(H,60,79)(H,61,80)(H,62,77)(H,63,81)(H,64,74)(H,65,78)(H,66,72)(H,67,76)(H,68,75)
• InChI Key: FWNVJYNXEWXTEC-UHFFFAOYSA-N
• Popularity: 1 reference 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	+	0.8062	80.62%
Caco-2	-	0.8604	86.04%
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	+	0.8785	87.85%
OATP1B3 inhibitior	+	0.9360	93.60%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9679	96.79%
P-glycoprotein inhibitior	+	0.7428	74.28%
P-glycoprotein substrate	+	0.8415	84.15%
CYP3A4 substrate	+	0.7073	70.73%
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	-	0.5613	56.13%
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	-	0.8966	89.66%
Skin irritation	-	0.7783	77.83%
Skin corrosion	-	0.8667	86.67%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3716	37.16%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.5407	54.07%
skin sensitisation	-	0.8723	87.23%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.4506	45.06%
Acute Oral Toxicity (c)	III	0.6752	67.52%
Estrogen receptor binding	+	0.6653	66.53%
Androgen receptor binding	+	0.7442	74.42%
Thyroid receptor binding	+	0.6204	62.04%
Glucocorticoid receptor binding	+	0.7208	72.08%
Aromatase binding	+	0.7257	72.57%
PPAR gamma	+	0.7786	77.86%
Honey bee toxicity	-	0.8276	82.76%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
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	99.64%	96.61%
CHEMBL2581	P07339	Cathepsin D	99.61%	98.95%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	99.05%	98.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.69%	97.25%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.47%	98.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	98.32%	93.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.03%	96.09%
CHEMBL4801	P29466	Caspase-1	97.47%	96.85%
CHEMBL220	P22303	Acetylcholinesterase	97.45%	94.45%
CHEMBL4123	P30989	Neurotensin receptor 1	97.04%	96.67%
CHEMBL2514	O95665	Neurotensin receptor 2	96.72%	100.00%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	96.52%	92.38%
CHEMBL237	P41145	Kappa opioid receptor	95.74%	98.10%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	95.45%	96.03%
CHEMBL259	P32245	Melanocortin receptor 4	95.31%	95.38%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	94.82%	98.24%
CHEMBL4227	P25090	Lipoxin A4 receptor	94.63%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.43%	97.09%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	94.09%	97.64%
CHEMBL4588	P22894	Matrix metalloproteinase 8	94.03%	94.66%
CHEMBL340	P08684	Cytochrome P450 3A4	93.91%	91.19%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	93.52%	97.43%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	93.48%	96.47%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	93.48%	97.50%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	93.42%	100.00%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	93.36%	96.67%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.98%	97.14%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	92.76%	83.14%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	92.51%	99.77%
CHEMBL333	P08253	Matrix metalloproteinase-2	92.50%	96.31%
CHEMBL3437	Q16853	Amine oxidase, copper containing	91.82%	94.00%
CHEMBL321	P14780	Matrix metalloproteinase 9	91.44%	92.12%
CHEMBL2094135	Q96BI3	Gamma-secretase	90.28%	98.05%
CHEMBL283	P08254	Matrix metalloproteinase 3	89.92%	97.29%
CHEMBL206	P03372	Estrogen receptor alpha	89.91%	97.64%
CHEMBL3468	P55210	Caspase-7	89.35%	95.68%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.35%	92.86%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	88.80%	83.10%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.64%	90.71%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.01%	82.69%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.81%	94.33%
CHEMBL3176	O43603	Galanin receptor 2	87.67%	98.89%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	86.91%	95.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.89%	96.95%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	86.63%	97.47%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.87%	100.00%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	85.77%	87.16%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	85.64%	97.23%
CHEMBL5203	P33316	dUTP pyrophosphatase	85.48%	99.18%
CHEMBL3691	Q13822	Autotaxin	85.44%	96.39%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.30%	93.04%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	85.17%	88.42%
CHEMBL274	P51681	C-C chemokine receptor type 5	85.06%	98.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.73%	95.89%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	84.28%	96.28%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.23%	93.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.98%	97.50%
CHEMBL1873	P00750	Tissue-type plasminogen activator	83.83%	93.33%
CHEMBL5028	O14672	ADAM10	83.69%	97.50%
CHEMBL3018	Q9Y5Y6	Matriptase	83.34%	98.33%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	83.32%	95.36%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.25%	99.17%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	82.60%	99.17%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.56%	96.90%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	82.06%	82.05%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.90%	95.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.85%	95.50%
CHEMBL268	P43235	Cathepsin K	81.80%	96.85%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.56%	96.21%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.53%	91.81%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	81.45%	81.29%
CHEMBL4015	P41597	C-C chemokine receptor type 2	81.43%	98.57%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.07%	97.21%
CHEMBL236	P41143	Delta opioid receptor	81.04%	99.35%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.97%	95.89%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.89%	90.24%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	80.88%	92.80%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.84%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.41%	96.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.06%	97.29%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586690
• LOTUS: LTS0113621
• wikiData: Q77512255