Trichorzin PA V

Details

• Internal ID: 41357699-198b-43d0-8ea5-cbfcb8e927f1
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[(2-acetamido-2-methylpropanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-2-methylbutanoyl]amino]-2-methylbutanoyl]amino]-5-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-3-(1H-indol-3-yl)propan-2-yl]pentanediamide
• InChI: InChI=1S/C87H143N21O22/c1-25-86(23,107-78(129)87(24,26-2)105-64(115)48(9)92-66(117)58(44-110)98-73(124)81(13,14)100-49(10)111)77(128)97-55(34-36-61(89)113)67(118)101-82(15,16)75(126)99-63(47(7)8)71(122)104-80(11,12)72(123)91-42-62(114)94-56(38-45(3)4)68(119)103-85(21,22)79(130)108-37-29-32-59(108)70(121)95-57(39-46(5)6)69(120)102-84(19,20)76(127)106-83(17,18)74(125)96-54(33-35-60(88)112)65(116)93-51(43-109)40-50-41-90-53-31-28-27-30-52(50)53/h27-28,30-31,41,45-48,51,54-59,63,90,109-110H,25-26,29,32-40,42-44H2,1-24H3,(H2,88,112)(H2,89,113)(H,91,123)(H,92,117)(H,93,116)(H,94,114)(H,95,121)(H,96,125)(H,97,128)(H,98,124)(H,99,126)(H,100,111)(H,101,118)(H,102,120)(H,103,119)(H,104,122)(H,105,115)(H,106,127)(H,107,129)
• InChI Key: YFOYNNCDKRBTEQ-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈₇H₁₄₃N₂₁O₂₂
• Molecular Weight: 1835.20 g/mol
• Exact Mass: 1834.07165527 g/mol
• Topological Polar Surface Area (TPSA): 657.00 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): -3.06
• H-Bond Acceptor: 22
• H-Bond Donor: 22
• Rotatable Bonds: 51

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9160	91.60%
Caco-2	-	0.8603	86.03%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Lysosomes	0.5386	53.86%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8276	82.76%
OATP1B3 inhibitior	+	0.9326	93.26%
MATE1 inhibitior	-	0.7679	76.79%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9701	97.01%
P-glycoprotein inhibitior	+	0.7419	74.19%
P-glycoprotein substrate	+	0.8723	87.23%
CYP3A4 substrate	+	0.7576	75.76%
CYP2C9 substrate	+	0.5775	57.75%
CYP2D6 substrate	-	0.8178	81.78%
CYP3A4 inhibition	+	0.5377	53.77%
CYP2C9 inhibition	-	0.7750	77.50%
CYP2C19 inhibition	-	0.6924	69.24%
CYP2D6 inhibition	-	0.8838	88.38%
CYP1A2 inhibition	-	0.8559	85.59%
CYP2C8 inhibition	+	0.7943	79.43%
CYP inhibitory promiscuity	-	0.8365	83.65%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.6163	61.63%
Eye corrosion	-	0.9872	98.72%
Eye irritation	-	0.8954	89.54%
Skin irritation	-	0.7872	78.72%
Skin corrosion	-	0.9222	92.22%
Ames mutagenesis	-	0.7178	71.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7233	72.33%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.5254	52.54%
skin sensitisation	-	0.8756	87.56%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.8798	87.98%
Acute Oral Toxicity (c)	III	0.6097	60.97%
Estrogen receptor binding	-	0.5985	59.85%
Androgen receptor binding	+	0.7352	73.52%
Thyroid receptor binding	+	0.8029	80.29%
Glucocorticoid receptor binding	+	0.8465	84.65%
Aromatase binding	+	0.8250	82.50%
PPAR gamma	+	0.7907	79.07%
Honey bee toxicity	-	0.6907	69.07%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.7910	79.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.92%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.76%	96.61%
CHEMBL220	P22303	Acetylcholinesterase	99.41%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.35%	91.11%
CHEMBL1914	P06276	Butyrylcholinesterase	99.25%	95.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.59%	98.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.55%	96.09%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	98.04%	83.10%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.40%	97.09%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	96.35%	97.64%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	95.39%	89.62%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	94.17%	97.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.15%	93.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	93.89%	97.14%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	93.62%	96.28%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	93.47%	98.24%
CHEMBL230	P35354	Cyclooxygenase-2	93.39%	89.63%
CHEMBL259	P32245	Melanocortin receptor 4	92.94%	95.38%
CHEMBL340	P08684	Cytochrome P450 3A4	92.84%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.53%	89.00%
CHEMBL333	P08253	Matrix metalloproteinase-2	92.50%	96.31%
CHEMBL2535	P11166	Glucose transporter	92.49%	98.75%
CHEMBL3176	O43603	Galanin receptor 2	92.48%	98.89%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	92.40%	91.81%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.05%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.94%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.92%	96.47%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	91.73%	90.71%
CHEMBL321	P14780	Matrix metalloproteinase 9	91.37%	92.12%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.19%	100.00%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	91.14%	97.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.14%	82.69%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.01%	96.00%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	90.70%	98.94%
CHEMBL3310	Q96DB2	Histone deacetylase 11	89.55%	88.56%
CHEMBL4588	P22894	Matrix metalloproteinase 8	89.40%	94.66%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.11%	90.08%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	89.11%	88.42%
CHEMBL255	P29275	Adenosine A2b receptor	89.07%	98.59%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.98%	95.89%
CHEMBL2514	O95665	Neurotensin receptor 2	87.61%	100.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	87.54%	93.10%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	87.19%	95.83%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	86.95%	92.38%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	86.85%	100.00%
CHEMBL1873	P00750	Tissue-type plasminogen activator	86.52%	93.33%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	86.43%	82.86%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.78%	96.90%
CHEMBL3729	P22748	Carbonic anhydrase IV	85.69%	99.23%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	85.11%	99.77%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	85.04%	97.50%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	84.79%	96.03%
CHEMBL5028	O14672	ADAM10	84.78%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.49%	99.17%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.20%	93.03%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	83.65%	92.80%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.15%	98.05%
CHEMBL213	P08588	Beta-1 adrenergic receptor	81.46%	95.56%
CHEMBL4073	P09237	Matrix metalloproteinase 7	81.15%	97.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.53%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.52%	97.21%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587217
• LOTUS: LTS0009664
• wikiData: Q77560586