Trichorzin HA-1

Details

• Internal ID: b22b3bcf-82dd-4f35-ba7b-863ad2350ed1
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[2-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]amino]propanoylamino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-N-(1-hydroxy-4-methylpentan-2-yl)pentanediamide
• InChI: InChI=1S/C77H136N20O20/c1-39(2)33-44(38-98)84-56(104)45(28-30-50(78)99)87-64(112)73(16,17)96-68(116)76(22,23)92-59(107)48(35-41(5)6)86-60(108)49-27-26-32-97(49)69(117)77(24,25)93-58(106)47(34-40(3)4)85-53(102)37-82-63(111)71(12,13)94-61(109)54(42(7)8)89-66(114)72(14,15)91-57(105)46(29-31-51(79)100)88-65(113)74(18,19)95-67(115)75(20,21)90-55(103)43(9)83-52(101)36-81-62(110)70(10,11)80/h39-49,54,98H,26-38,80H2,1-25H3,(H2,78,99)(H2,79,100)(H,81,110)(H,82,111)(H,83,101)(H,84,104)(H,85,102)(H,86,108)(H,87,112)(H,88,113)(H,89,114)(H,90,103)(H,91,105)(H,92,107)(H,93,106)(H,94,109)(H,95,115)(H,96,116)
• InChI Key: OLKCXKIGOWTOKC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₇H₁₃₆N₂₀O₂₀
• Molecular Weight: 1662.00 g/mol
• Exact Mass: 1661.02397681 g/mol
• Topological Polar Surface Area (TPSA): 618.00 Ų
• XlogP: -1.70
• Atomic LogP (AlogP): -4.06
• H-Bond Acceptor: 21
• H-Bond Donor: 20
• Rotatable Bonds: 47

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7275	72.75%
Caco-2	-	0.8588	85.88%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.6148	61.48%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8592	85.92%
OATP1B3 inhibitior	+	0.9410	94.10%
MATE1 inhibitior	-	0.9012	90.12%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9526	95.26%
P-glycoprotein inhibitior	+	0.7421	74.21%
P-glycoprotein substrate	+	0.8590	85.90%
CYP3A4 substrate	+	0.7290	72.90%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8066	80.66%
CYP3A4 inhibition	-	0.7453	74.53%
CYP2C9 inhibition	-	0.9096	90.96%
CYP2C19 inhibition	-	0.7758	77.58%
CYP2D6 inhibition	-	0.9013	90.13%
CYP1A2 inhibition	-	0.9396	93.96%
CYP2C8 inhibition	+	0.6142	61.42%
CYP inhibitory promiscuity	-	0.9812	98.12%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6137	61.37%
Eye corrosion	-	0.9787	97.87%
Eye irritation	-	0.8955	89.55%
Skin irritation	-	0.7829	78.29%
Skin corrosion	-	0.8852	88.52%
Ames mutagenesis	-	0.6878	68.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7115	71.15%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	+	0.5282	52.82%
skin sensitisation	-	0.8898	88.98%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.8606	86.06%
Acute Oral Toxicity (c)	III	0.6649	66.49%
Estrogen receptor binding	-	0.5281	52.81%
Androgen receptor binding	+	0.7474	74.74%
Thyroid receptor binding	+	0.7341	73.41%
Glucocorticoid receptor binding	+	0.8026	80.26%
Aromatase binding	+	0.7982	79.82%
PPAR gamma	+	0.7934	79.34%
Honey bee toxicity	-	0.7782	77.82%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5176	51.76%
Fish aquatic toxicity	-	0.5761	57.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL220	P22303	Acetylcholinesterase	99.86%	94.45%
CHEMBL2581	P07339	Cathepsin D	99.85%	98.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	98.97%	95.17%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.64%	98.33%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	98.49%	92.38%
CHEMBL3837	P07711	Cathepsin L	98.40%	96.61%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	98.21%	98.94%
CHEMBL236	P41143	Delta opioid receptor	98.12%	99.35%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.96%	96.09%
CHEMBL1914	P06276	Butyrylcholinesterase	97.93%	95.00%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	97.03%	99.77%
CHEMBL230	P35354	Cyclooxygenase-2	96.96%	89.63%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	96.89%	95.71%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	96.52%	83.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.44%	93.56%
CHEMBL237	P41145	Kappa opioid receptor	96.34%	98.10%
CHEMBL340	P08684	Cytochrome P450 3A4	96.33%	91.19%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	96.29%	96.67%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	96.23%	96.03%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	95.50%	96.47%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	94.64%	87.16%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	94.39%	100.00%
CHEMBL2514	O95665	Neurotensin receptor 2	94.39%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	94.08%	97.14%
CHEMBL2094135	Q96BI3	Gamma-secretase	93.75%	98.05%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	93.74%	97.47%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	93.65%	97.23%
CHEMBL3176	O43603	Galanin receptor 2	93.52%	98.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.91%	82.69%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	92.66%	92.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	92.54%	93.00%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	92.48%	98.24%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	91.59%	93.10%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.53%	91.11%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.33%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.25%	97.09%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	90.73%	97.50%
CHEMBL4588	P22894	Matrix metalloproteinase 8	90.42%	94.66%
CHEMBL4123	P30989	Neurotensin receptor 1	90.34%	96.67%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	90.03%	81.29%
CHEMBL259	P32245	Melanocortin receptor 4	89.87%	95.38%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.61%	90.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.52%	96.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.51%	97.25%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	89.48%	97.43%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	89.16%	88.42%
CHEMBL3437	Q16853	Amine oxidase, copper containing	89.06%	94.00%
CHEMBL3018	Q9Y5Y6	Matriptase	89.03%	98.33%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	88.24%	96.28%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.04%	94.33%
CHEMBL274	P51681	C-C chemokine receptor type 5	87.98%	98.77%
CHEMBL1873	P00750	Tissue-type plasminogen activator	87.55%	93.33%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	87.55%	98.46%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.48%	96.90%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.46%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.20%	99.17%
CHEMBL2664	P23526	Adenosylhomocysteinase	87.18%	86.67%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	86.40%	95.36%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	86.37%	83.10%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	85.72%	96.25%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.68%	92.88%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.67%	96.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.54%	97.21%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	84.56%	94.05%
CHEMBL4015	P41597	C-C chemokine receptor type 2	84.38%	98.57%
CHEMBL3234	P08631	Tyrosine-protein kinase HCK	84.28%	88.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.15%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.99%	94.45%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.78%	97.50%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	83.72%	82.38%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.37%	96.38%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	83.20%	90.24%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	83.18%	96.67%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	83.17%	97.64%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.03%	93.03%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	82.75%	89.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.60%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.43%	96.21%
CHEMBL4801	P29466	Caspase-1	82.35%	96.85%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.13%	95.83%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.07%	89.50%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	81.87%	95.27%
CHEMBL249	P25103	Neurokinin 1 receptor	81.73%	99.17%
CHEMBL1075317	P61964	WD repeat-containing protein 5	81.63%	96.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.51%	100.00%
CHEMBL3729	P22748	Carbonic anhydrase IV	80.68%	99.23%
CHEMBL5028	O14672	ADAM10	80.42%	97.50%
CHEMBL2208	P49137	MAP kinase-activated protein kinase 2	80.41%	95.20%
CHEMBL2593	P30419	Peptide N-myristoyltransferase 1	80.22%	93.45%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	80.02%	82.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588601
• LOTUS: LTS0235386
• wikiData: Q104193485