Trichocellin-B-II

Details

• Internal ID: 5a9b731b-3445-473d-b8c5-bf53048b54df
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 4-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[2-[[2-[2-[(2-acetamido-2-methylpropanoyl)amino]propanoylamino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylbutanoyl]amino]-5-[[5-amino-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES (Canonical): CCC(C)(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CC1=CC=CC=C1)CO)NC(=O)C(C)(C)NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)CNC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C
• SMILES (Isomeric): CCC(C)(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CC1=CC=CC=C1)CO)NC(=O)C(C)(C)NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)CNC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C
• InChI: InChI=1S/C90H148N22O25/c1-27-90(26,80(136)100-55(37-40-62(118)119)68(124)99-54(35-38-59(91)115)67(123)97-53(45-113)43-52-32-29-28-30-33-52)111-79(135)88(22,23)109-72(128)63(47(4)5)102-71(127)58-34-31-41-112(58)81(137)89(24,25)110-78(134)87(20,21)104-61(117)44-93-73(129)82(10,11)108-70(126)57(42-46(2)3)101-77(133)86(18,19)107-69(125)56(36-39-60(92)116)98-64(120)48(6)94-75(131)84(14,15)105-66(122)50(8)96-76(132)85(16,17)106-65(121)49(7)95-74(130)83(12,13)103-51(9)114/h28-30,32-33,46-50,53-58,63,113H,27,31,34-45H2,1-26H3,(H2,91,115)(H2,92,116)(H,93,129)(H,94,131)(H,95,130)(H,96,132)(H,97,123)(H,98,120)(H,99,124)(H,100,136)(H,101,133)(H,102,127)(H,103,114)(H,104,117)(H,105,122)(H,106,121)(H,107,125)(H,108,126)(H,109,128)(H,110,134)(H,111,135)(H,118,119)
• InChI Key: VYVVURSBDADAMA-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉₀H₁₄₈N₂₂O₂₅
• Molecular Weight: 1938.30 g/mol
• Exact Mass: 1937.09859830 g/mol
• Topological Polar Surface Area (TPSA): 717.00 Ų
• XlogP: -2.40
• Atomic LogP (AlogP): -4.69
• H-Bond Acceptor: 24
• H-Bond Donor: 23
• Rotatable Bonds: 54

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8042	80.42%
Caco-2	-	0.8593	85.93%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Lysosomes	0.5789	57.89%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8327	83.27%
OATP1B3 inhibitior	+	0.9430	94.30%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9453	94.53%
P-glycoprotein inhibitior	+	0.7420	74.20%
P-glycoprotein substrate	+	0.8677	86.77%
CYP3A4 substrate	+	0.7494	74.94%
CYP2C9 substrate	-	0.5725	57.25%
CYP2D6 substrate	-	0.8546	85.46%
CYP3A4 inhibition	+	0.6191	61.91%
CYP2C9 inhibition	-	0.8673	86.73%
CYP2C19 inhibition	-	0.6579	65.79%
CYP2D6 inhibition	-	0.8583	85.83%
CYP1A2 inhibition	-	0.8535	85.35%
CYP2C8 inhibition	+	0.7542	75.42%
CYP inhibitory promiscuity	-	0.8905	89.05%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6330	63.30%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.8954	89.54%
Skin irritation	-	0.7965	79.65%
Skin corrosion	-	0.9158	91.58%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7128	71.28%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.5282	52.82%
skin sensitisation	-	0.8783	87.83%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.7738	77.38%
Acute Oral Toxicity (c)	III	0.6357	63.57%
Estrogen receptor binding	-	0.5955	59.55%
Androgen receptor binding	+	0.7585	75.85%
Thyroid receptor binding	+	0.7881	78.81%
Glucocorticoid receptor binding	+	0.8372	83.72%
Aromatase binding	+	0.8155	81.55%
PPAR gamma	+	0.8029	80.29%
Honey bee toxicity	-	0.7247	72.47%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.7927	79.27%

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%
CHEMBL221	P23219	Cyclooxygenase-1	98.97%	90.17%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.80%	98.33%
CHEMBL3837	P07711	Cathepsin L	98.61%	96.61%
CHEMBL220	P22303	Acetylcholinesterase	98.57%	94.45%
CHEMBL1914	P06276	Butyrylcholinesterase	98.41%	95.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.82%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.80%	93.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	96.99%	97.64%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	95.71%	98.24%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	95.34%	97.14%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	95.22%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.87%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	93.92%	91.19%
CHEMBL2514	O95665	Neurotensin receptor 2	93.71%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	93.08%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	93.05%	96.47%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.87%	93.00%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	91.72%	98.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.95%	99.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.88%	82.69%
CHEMBL1873	P00750	Tissue-type plasminogen activator	89.75%	93.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.02%	94.45%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	88.94%	96.03%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.71%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.29%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.61%	96.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	86.47%	94.66%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	86.37%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.14%	95.56%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	85.75%	97.23%
CHEMBL259	P32245	Melanocortin receptor 4	85.13%	95.38%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.80%	95.17%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	84.77%	88.42%
CHEMBL2664	P23526	Adenosylhomocysteinase	84.31%	86.67%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	83.83%	87.16%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	83.83%	96.67%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.56%	97.50%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	83.47%	99.77%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	83.45%	97.43%
CHEMBL4330	Q9NS75	Cysteinyl leukotriene receptor 2	83.23%	98.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.18%	97.29%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	82.80%	92.80%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.16%	100.00%
CHEMBL321	P14780	Matrix metalloproteinase 9	81.97%	92.12%
CHEMBL4123	P30989	Neurotensin receptor 1	81.80%	96.67%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	81.05%	89.33%
CHEMBL5028	O14672	ADAM10	80.87%	97.50%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	80.15%	83.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585091
• LOTUS: LTS0211930
• wikiData: Q77383112