Trichorozin-III

Details

• Internal ID: 5e14c653-b56b-45f4-a91a-aeafb2f47129
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 2-[(2-acetamido-2-methylpropanoyl)amino]-N-[1-[[1-[[1-[2-[[1-[[1-[[1-[2-[(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]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]butanediamide
• InChI: InChI=1S/C58H102N12O13/c1-18-34(9)44(64-46(74)40(29-43(59)73)63-53(81)56(12,13)66-36(11)72)51(79)61-38(27-32(5)6)47(75)68-58(16,17)55(83)70-25-21-23-42(70)50(78)65-45(35(10)19-2)52(80)62-39(28-33(7)8)48(76)67-57(14,15)54(82)69-24-20-22-41(69)49(77)60-37(30-71)26-31(3)4/h31-35,37-42,44-45,71H,18-30H2,1-17H3,(H2,59,73)(H,60,77)(H,61,79)(H,62,80)(H,63,81)(H,64,74)(H,65,78)(H,66,72)(H,67,76)(H,68,75)
• InChI Key: UIALEXQSXHTTRA-UHFFFAOYSA-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	+	0.6307	63.07%
Caco-2	-	0.8604	86.04%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.6705	67.05%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8749	87.49%
OATP1B3 inhibitior	+	0.9339	93.39%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9434	94.34%
P-glycoprotein inhibitior	+	0.7427	74.27%
P-glycoprotein substrate	+	0.8633	86.33%
CYP3A4 substrate	+	0.7030	70.30%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.8494	84.94%
CYP3A4 inhibition	-	0.6870	68.70%
CYP2C9 inhibition	-	0.8665	86.65%
CYP2C19 inhibition	-	0.7879	78.79%
CYP2D6 inhibition	-	0.8833	88.33%
CYP1A2 inhibition	-	0.8821	88.21%
CYP2C8 inhibition	+	0.4445	44.45%
CYP inhibitory promiscuity	-	0.9641	96.41%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7400	74.00%
Carcinogenicity (trinary)	Non-required	0.6227	62.27%
Eye corrosion	-	0.9802	98.02%
Eye irritation	-	0.8966	89.66%
Skin irritation	-	0.7762	77.62%
Skin corrosion	-	0.8955	89.55%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4058	40.58%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.6532	65.32%
skin sensitisation	-	0.8557	85.57%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.5629	56.29%
Acute Oral Toxicity (c)	III	0.6368	63.68%
Estrogen receptor binding	+	0.6948	69.48%
Androgen receptor binding	+	0.7515	75.15%
Thyroid receptor binding	+	0.5887	58.87%
Glucocorticoid receptor binding	+	0.6898	68.98%
Aromatase binding	+	0.7160	71.60%
PPAR gamma	+	0.7724	77.24%
Honey bee toxicity	-	0.8406	84.06%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	-	0.6671	66.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3837	P07711	Cathepsin L	99.58%	96.61%
CHEMBL2581	P07339	Cathepsin D	99.56%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.65%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.56%	96.09%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	98.48%	98.94%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.08%	98.33%
CHEMBL4123	P30989	Neurotensin receptor 1	97.95%	96.67%
CHEMBL4801	P29466	Caspase-1	97.69%	96.85%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.29%	93.56%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	96.80%	97.43%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	96.78%	96.95%
CHEMBL2514	O95665	Neurotensin receptor 2	96.20%	100.00%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	95.73%	92.38%
CHEMBL321	P14780	Matrix metalloproteinase 9	95.61%	92.12%
CHEMBL3468	P55210	Caspase-7	95.39%	95.68%
CHEMBL340	P08684	Cytochrome P450 3A4	95.04%	91.19%
CHEMBL333	P08253	Matrix metalloproteinase-2	94.96%	96.31%
CHEMBL4588	P22894	Matrix metalloproteinase 8	94.77%	94.66%
CHEMBL3437	Q16853	Amine oxidase, copper containing	94.49%	94.00%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	94.31%	99.77%
CHEMBL237	P41145	Kappa opioid receptor	94.24%	98.10%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	94.17%	97.21%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	94.17%	96.03%
CHEMBL4227	P25090	Lipoxin A4 receptor	93.44%	100.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.17%	97.64%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	92.77%	97.50%
CHEMBL3176	O43603	Galanin receptor 2	92.72%	98.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.55%	97.14%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.45%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	92.25%	95.38%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	91.70%	96.67%
CHEMBL4461	Q9NTG7	NAD-dependent deacetylase sirtuin 3	91.31%	94.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.01%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.56%	96.47%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	90.20%	97.47%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	89.64%	95.52%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	88.88%	90.93%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.20%	94.33%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	88.19%	98.24%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	87.09%	88.42%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	86.76%	83.10%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	86.63%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.61%	95.89%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	85.85%	83.14%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.47%	96.21%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.24%	89.50%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.02%	98.75%
CHEMBL2094135	Q96BI3	Gamma-secretase	83.85%	98.05%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.49%	96.90%
CHEMBL2664	P23526	Adenosylhomocysteinase	83.42%	86.67%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.33%	90.71%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	83.31%	90.24%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	83.11%	97.23%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.82%	93.00%
CHEMBL5028	O14672	ADAM10	82.76%	97.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.47%	93.04%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.46%	99.17%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.36%	97.50%
CHEMBL4015	P41597	C-C chemokine receptor type 2	82.26%	98.57%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	82.20%	95.71%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.91%	100.00%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	81.56%	96.28%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.51%	91.03%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.49%	95.50%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.25%	95.00%
CHEMBL236	P41143	Delta opioid receptor	81.09%	99.35%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.93%	95.89%
CHEMBL3691	Q13822	Autotaxin	80.75%	96.39%
CHEMBL255	P29275	Adenosine A2b receptor	80.41%	98.59%
CHEMBL1873	P00750	Tissue-type plasminogen activator	80.36%	93.33%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	80.01%	95.27%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586296
• LOTUS: LTS0246432
• wikiData: Q77503379