Trichorzin PA VIII

Details

• Internal ID: 57d74d9a-0639-4085-b156-d9549c2b6dfc
• 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-methylpropanoyl]amino]-2-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylbutanoyl]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-phenylpropan-2-yl)pentanediamide
• SMILES (Canonical): CCC(C)(C(=O)NC(CCC(=O)N)C(=O)NC(C)(CC)C(=O)NC(C(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(=O)N)C(=O)NC(CC2=CC=CC=C2)CO)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(C)(C)NC(=O)C
• SMILES (Isomeric): CCC(C)(C(=O)NC(CCC(=O)N)C(=O)NC(C)(CC)C(=O)NC(C(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(=O)N)C(=O)NC(CC2=CC=CC=C2)CO)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(C)(C)NC(=O)C
• InChI: InChI=1S/C85H142N20O22/c1-25-84(23,102-65(115)53(35-37-59(87)110)94-75(125)85(24,26-2)104-74(124)82(19,20)98-62(112)48(9)89-64(114)56(44-107)95-71(121)79(13,14)97-49(10)108)76(126)96-61(47(7)8)69(119)101-78(11,12)70(120)88-42-60(111)91-54(39-45(3)4)66(116)100-83(21,22)77(127)105-38-30-33-57(105)68(118)92-55(40-46(5)6)67(117)99-81(17,18)73(123)103-80(15,16)72(122)93-52(34-36-58(86)109)63(113)90-51(43-106)41-50-31-28-27-29-32-50/h27-29,31-32,45-48,51-57,61,106-107H,25-26,30,33-44H2,1-24H3,(H2,86,109)(H2,87,110)(H,88,120)(H,89,114)(H,90,113)(H,91,111)(H,92,118)(H,93,122)(H,94,125)(H,95,121)(H,96,126)(H,97,108)(H,98,112)(H,99,117)(H,100,116)(H,101,119)(H,102,115)(H,103,123)(H,104,124)
• InChI Key: OKMMIUCBGGJRQG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈₅H₁₄₂N₂₀O₂₂
• Molecular Weight: 1796.20 g/mol
• Exact Mass: 1795.06075624 g/mol
• Topological Polar Surface Area (TPSA): 642.00 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): -3.54
• H-Bond Acceptor: 22
• H-Bond Donor: 21
• Rotatable Bonds: 51

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8481	84.81%
Caco-2	-	0.8596	85.96%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.5806	58.06%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8334	83.34%
OATP1B3 inhibitior	+	0.9326	93.26%
MATE1 inhibitior	-	0.8812	88.12%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9660	96.60%
P-glycoprotein inhibitior	+	0.7419	74.19%
P-glycoprotein substrate	+	0.8726	87.26%
CYP3A4 substrate	+	0.7475	74.75%
CYP2C9 substrate	-	0.7891	78.91%
CYP2D6 substrate	-	0.8322	83.22%
CYP3A4 inhibition	-	0.6464	64.64%
CYP2C9 inhibition	-	0.8712	87.12%
CYP2C19 inhibition	-	0.7825	78.25%
CYP2D6 inhibition	-	0.8603	86.03%
CYP1A2 inhibition	-	0.8993	89.93%
CYP2C8 inhibition	+	0.7499	74.99%
CYP inhibitory promiscuity	-	0.9437	94.37%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.6395	63.95%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.8954	89.54%
Skin irritation	-	0.7836	78.36%
Skin corrosion	-	0.9153	91.53%
Ames mutagenesis	-	0.6978	69.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7232	72.32%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.5407	54.07%
skin sensitisation	-	0.8713	87.13%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.8072	80.72%
Acute Oral Toxicity (c)	III	0.6435	64.35%
Estrogen receptor binding	-	0.5875	58.75%
Androgen receptor binding	+	0.7553	75.53%
Thyroid receptor binding	+	0.7763	77.63%
Glucocorticoid receptor binding	+	0.8366	83.66%
Aromatase binding	+	0.8151	81.51%
PPAR gamma	+	0.7889	78.89%
Honey bee toxicity	-	0.7327	73.27%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.7421	74.21%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.98%	98.95%
CHEMBL220	P22303	Acetylcholinesterase	99.59%	94.45%
CHEMBL3837	P07711	Cathepsin L	99.54%	96.61%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.52%	98.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.03%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.01%	93.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	95.61%	97.14%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	94.71%	97.64%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	94.63%	98.24%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	94.24%	100.00%
CHEMBL1914	P06276	Butyrylcholinesterase	94.13%	95.00%
CHEMBL340	P08684	Cytochrome P450 3A4	94.10%	91.19%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.83%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.28%	97.09%
CHEMBL2514	O95665	Neurotensin receptor 2	92.97%	100.00%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	92.79%	97.43%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	92.58%	96.03%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	92.50%	93.00%
CHEMBL2664	P23526	Adenosylhomocysteinase	92.38%	86.67%
CHEMBL1873	P00750	Tissue-type plasminogen activator	92.01%	93.33%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.86%	96.47%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.64%	82.69%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	91.52%	98.94%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.08%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	91.01%	90.17%
CHEMBL230	P35354	Cyclooxygenase-2	90.63%	89.63%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	89.98%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.83%	99.17%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	89.48%	97.23%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.06%	95.17%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	88.51%	83.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.36%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.96%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.73%	95.89%
CHEMBL259	P32245	Melanocortin receptor 4	84.83%	95.38%
CHEMBL2535	P11166	Glucose transporter	84.24%	98.75%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	83.98%	96.67%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	82.96%	89.33%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	82.38%	92.80%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	82.15%	81.29%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.06%	95.89%
CHEMBL3176	O43603	Galanin receptor 2	81.60%	98.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.57%	90.71%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.55%	93.03%
CHEMBL249	P25103	Neurokinin 1 receptor	81.41%	99.17%
CHEMBL5028	O14672	ADAM10	81.39%	97.50%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.06%	95.83%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.92%	97.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.43%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584144
• LOTUS: LTS0110376
• wikiData: Q77280133