Trichorzin HA-2

Details

• Internal ID: 4e11bfc5-5809-4839-812a-04aa8adfe4dc
• 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-methylbutanoyl]amino]-N-(1-hydroxy-4-methylpentan-2-yl)pentanediamide
• SMILES (Canonical): CCC(C)(C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)CO)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(C)(C)NC(=O)C(C(C)C)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)CNC(=O)C(C)(C)N
• SMILES (Isomeric): CCC(C)(C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)CO)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(C)(C)NC(=O)C(C(C)C)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)CNC(=O)C(C)(C)N
• InChI: InChI=1S/C78H138N20O20/c1-26-78(25,69(117)89-46(29-31-51(79)100)57(105)85-45(39-99)34-40(2)3)97-68(116)76(21,22)93-60(108)49(36-42(6)7)87-61(109)50-28-27-33-98(50)70(118)77(23,24)94-59(107)48(35-41(4)5)86-54(103)38-83-64(112)72(13,14)95-62(110)55(43(8)9)90-66(114)73(15,16)92-58(106)47(30-32-52(80)101)88-65(113)74(17,18)96-67(115)75(19,20)91-56(104)44(10)84-53(102)37-82-63(111)71(11,12)81/h40-50,55,99H,26-39,81H2,1-25H3,(H2,79,100)(H2,80,101)(H,82,111)(H,83,112)(H,84,102)(H,85,105)(H,86,103)(H,87,109)(H,88,113)(H,89,117)(H,90,114)(H,91,104)(H,92,106)(H,93,108)(H,94,107)(H,95,110)(H,96,115)(H,97,116)
• InChI Key: WSCGDGDNDXBBAI-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₇₈H₁₃₈N₂₀O₂₀
• Molecular Weight: 1676.10 g/mol
• Exact Mass: 1675.03962687 g/mol
• Topological Polar Surface Area (TPSA): 618.00 Ų
• XlogP: -1.10
• Atomic LogP (AlogP): -3.67
• H-Bond Acceptor: 21
• H-Bond Donor: 20
• Rotatable Bonds: 48

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8495	84.95%
Caco-2	-	0.8588	85.88%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Lysosomes	0.6420	64.20%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8470	84.70%
OATP1B3 inhibitior	+	0.9384	93.84%
MATE1 inhibitior	-	0.9012	90.12%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9588	95.88%
P-glycoprotein inhibitior	+	0.7421	74.21%
P-glycoprotein substrate	+	0.8594	85.94%
CYP3A4 substrate	+	0.7358	73.58%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8066	80.66%
CYP3A4 inhibition	-	0.6717	67.17%
CYP2C9 inhibition	-	0.8930	89.30%
CYP2C19 inhibition	-	0.7785	77.85%
CYP2D6 inhibition	-	0.8905	89.05%
CYP1A2 inhibition	-	0.9260	92.60%
CYP2C8 inhibition	+	0.6855	68.55%
CYP inhibitory promiscuity	-	0.9759	97.59%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.6172	61.72%
Eye corrosion	-	0.9794	97.94%
Eye irritation	-	0.8955	89.55%
Skin irritation	-	0.7867	78.67%
Skin corrosion	-	0.8821	88.21%
Ames mutagenesis	-	0.6678	66.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7067	70.67%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.5282	52.82%
skin sensitisation	-	0.8896	88.96%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.8832	88.32%
Acute Oral Toxicity (c)	III	0.6602	66.02%
Estrogen receptor binding	-	0.5183	51.83%
Androgen receptor binding	+	0.7550	75.50%
Thyroid receptor binding	+	0.7335	73.35%
Glucocorticoid receptor binding	+	0.8023	80.23%
Aromatase binding	+	0.7978	79.78%
PPAR gamma	+	0.7930	79.30%
Honey bee toxicity	-	0.7560	75.60%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5176	51.76%
Fish aquatic toxicity	-	0.4793	47.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL220	P22303	Acetylcholinesterase	99.96%	94.45%
CHEMBL2581	P07339	Cathepsin D	99.87%	98.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	98.82%	95.17%
CHEMBL236	P41143	Delta opioid receptor	98.81%	99.35%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.68%	98.33%
CHEMBL1914	P06276	Butyrylcholinesterase	98.51%	95.00%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	98.38%	98.94%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	98.20%	92.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.15%	96.09%
CHEMBL3837	P07711	Cathepsin L	98.00%	96.61%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	97.88%	99.77%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.32%	93.56%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	97.31%	95.71%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	96.68%	83.14%
CHEMBL230	P35354	Cyclooxygenase-2	96.62%	89.63%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	96.30%	87.16%
CHEMBL340	P08684	Cytochrome P450 3A4	96.25%	91.19%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	96.10%	96.47%
CHEMBL237	P41145	Kappa opioid receptor	96.07%	98.10%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	95.79%	96.67%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	94.94%	100.00%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	94.86%	96.03%
CHEMBL2514	O95665	Neurotensin receptor 2	94.75%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	94.71%	97.14%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	94.19%	97.47%
CHEMBL2094135	Q96BI3	Gamma-secretase	93.64%	98.05%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	93.46%	97.23%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	93.44%	98.24%
CHEMBL3176	O43603	Galanin receptor 2	93.21%	98.89%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.02%	97.29%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.48%	97.25%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	92.31%	93.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	92.19%	100.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	92.09%	93.10%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.96%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.85%	97.09%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	91.15%	97.50%
CHEMBL2664	P23526	Adenosylhomocysteinase	91.07%	86.67%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	91.06%	97.43%
CHEMBL4588	P22894	Matrix metalloproteinase 8	90.57%	94.66%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.17%	90.71%
CHEMBL4123	P30989	Neurotensin receptor 1	90.13%	96.67%
CHEMBL259	P32245	Melanocortin receptor 4	89.67%	95.38%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.31%	96.38%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	88.68%	92.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	88.60%	96.90%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.33%	91.11%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.21%	94.33%
CHEMBL3018	Q9Y5Y6	Matriptase	87.83%	98.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.81%	99.17%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	87.70%	98.46%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	87.63%	95.36%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	87.24%	97.50%
CHEMBL3437	Q16853	Amine oxidase, copper containing	86.83%	94.00%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	86.29%	81.29%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	86.28%	88.81%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.23%	96.00%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	86.06%	96.28%
CHEMBL1873	P00750	Tissue-type plasminogen activator	85.91%	93.33%
CHEMBL274	P51681	C-C chemokine receptor type 5	85.68%	98.77%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.65%	96.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.50%	95.50%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	85.28%	94.05%
CHEMBL4015	P41597	C-C chemokine receptor type 2	85.23%	98.57%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	85.22%	88.42%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.11%	92.88%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	85.03%	82.38%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	84.78%	97.64%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.46%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.35%	94.45%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	84.16%	96.25%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	83.95%	95.27%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.85%	93.03%
CHEMBL3234	P08631	Tyrosine-protein kinase HCK	83.81%	88.89%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.72%	89.50%
CHEMBL3691	Q13822	Autotaxin	83.64%	96.39%
CHEMBL206	P03372	Estrogen receptor alpha	83.61%	97.64%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	83.55%	90.24%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	83.31%	83.10%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.24%	96.21%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.95%	92.86%
CHEMBL4801	P29466	Caspase-1	82.93%	96.85%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	82.84%	96.67%
CHEMBL1075317	P61964	WD repeat-containing protein 5	82.81%	96.33%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	82.19%	95.00%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	82.14%	89.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.06%	95.89%
CHEMBL249	P25103	Neurokinin 1 receptor	80.51%	99.17%

Plants that contains it

• Lonicera bournei

Cross-Links

• PubChem: 139585983
• LOTUS: LTS0021933
• wikiData: Q105031731