trichokonin VIII

Details

• Internal ID: d5ff2164-a4a6-4aca-9ab2-b516ae8265d1
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 2-[[[2-[[2-[2-[2-[2-[(2-acetamido-2-methylpropanoyl)amino]propanoylamino]propanoylamino]propanoylamino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]methyl]-N-[1-[[1-[[1-[[2-[[1-[[1-[2-[[1-[[1-[[1-[[5-amino-1-[[5-amino-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]pentanediamide
• SMILES (Canonical): CC(C)CC(C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(C)(C)C(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC2=CC=CC=C2)CO)NC(=O)CNC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)CNC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C
• SMILES (Isomeric): CC(C)CC(C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(C)(C)C(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC2=CC=CC=C2)CO)NC(=O)CNC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)CNC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C
• InChI: InChI=1S/C91H151N23O24/c1-46(2)40-59(74(128)111-91(24,25)84(138)114-39-29-32-61(114)76(130)106-66(48(5)6)77(131)112-88(18,19)81(135)100-51(9)69(123)103-58(35-38-64(94)119)73(127)104-57(34-37-63(93)118)72(126)101-56(45-115)42-54-30-27-26-28-31-54)102-65(120)44-96-78(132)85(12,13)110-75(129)60(41-47(3)4)105-82(136)89(20,21)109-71(125)55(33-36-62(92)117)43-95-79(133)86(14,15)113-83(137)90(22,23)108-70(124)52(10)98-67(121)49(7)97-68(122)50(8)99-80(134)87(16,17)107-53(11)116/h26-28,30-31,46-52,55-61,66,115H,29,32-45H2,1-25H3,(H2,92,117)(H2,93,118)(H2,94,119)(H,95,133)(H,96,132)(H,97,122)(H,98,121)(H,99,134)(H,100,135)(H,101,126)(H,102,120)(H,103,123)(H,104,127)(H,105,136)(H,106,130)(H,107,116)(H,108,124)(H,109,125)(H,110,129)(H,111,128)(H,112,131)(H,113,137)
• InChI Key: WARZAORRKPDZQR-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉₁H₁₅₁N₂₃O₂₄
• Molecular Weight: 1951.30 g/mol
• Exact Mass: 1950.13023278 g/mol
• Topological Polar Surface Area (TPSA): 723.00 Ų
• XlogP: -2.70
• Atomic LogP (AlogP): -5.18
• H-Bond Acceptor: 24
• H-Bond Donor: 23
• Rotatable Bonds: 56

Synonyms

• Trichosporin B ivc
• 121689-08-5

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7397	73.97%
Caco-2	-	0.8595	85.95%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Lysosomes	0.5247	52.47%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8360	83.60%
OATP1B3 inhibitior	+	0.9385	93.85%
MATE1 inhibitior	-	0.8812	88.12%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9674	96.74%
P-glycoprotein inhibitior	+	0.7420	74.20%
P-glycoprotein substrate	+	0.8802	88.02%
CYP3A4 substrate	+	0.7468	74.68%
CYP2C9 substrate	-	0.7891	78.91%
CYP2D6 substrate	-	0.8322	83.22%
CYP3A4 inhibition	-	0.6772	67.72%
CYP2C9 inhibition	-	0.8511	85.11%
CYP2C19 inhibition	-	0.7313	73.13%
CYP2D6 inhibition	-	0.8540	85.40%
CYP1A2 inhibition	-	0.9075	90.75%
CYP2C8 inhibition	+	0.7276	72.76%
CYP inhibitory promiscuity	-	0.9349	93.49%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6602	66.02%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.8954	89.54%
Skin irritation	-	0.7849	78.49%
Skin corrosion	-	0.9176	91.76%
Ames mutagenesis	-	0.6978	69.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7149	71.49%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	-	0.5218	52.18%
skin sensitisation	-	0.8686	86.86%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.7232	72.32%
Acute Oral Toxicity (c)	III	0.6253	62.53%
Estrogen receptor binding	-	0.5891	58.91%
Androgen receptor binding	+	0.7543	75.43%
Thyroid receptor binding	+	0.7887	78.87%
Glucocorticoid receptor binding	+	0.8366	83.66%
Aromatase binding	+	0.8180	81.80%
PPAR gamma	+	0.7866	78.66%
Honey bee toxicity	-	0.7256	72.56%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.7265	72.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.97%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.13%	96.61%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.69%	98.33%
CHEMBL220	P22303	Acetylcholinesterase	98.58%	94.45%
CHEMBL230	P35354	Cyclooxygenase-2	97.92%	89.63%
CHEMBL1914	P06276	Butyrylcholinesterase	97.38%	95.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.92%	93.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.69%	96.09%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	96.50%	97.64%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.33%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	95.10%	91.19%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	94.90%	97.14%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	94.60%	93.00%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	94.25%	98.24%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	94.06%	100.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.06%	95.17%
CHEMBL1873	P00750	Tissue-type plasminogen activator	93.81%	93.33%
CHEMBL221	P23219	Cyclooxygenase-1	93.17%	90.17%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	93.17%	96.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.64%	97.09%
CHEMBL2514	O95665	Neurotensin receptor 2	92.19%	100.00%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	91.60%	97.23%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.82%	96.47%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.78%	100.00%
CHEMBL2664	P23526	Adenosylhomocysteinase	90.34%	86.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.04%	99.17%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	89.62%	98.94%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	89.11%	83.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.45%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.85%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.31%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.68%	82.69%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	86.16%	81.29%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	84.74%	92.80%
CHEMBL2535	P11166	Glucose transporter	84.64%	98.75%
CHEMBL5028	O14672	ADAM10	84.09%	97.50%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	84.06%	96.67%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.78%	95.83%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	83.66%	97.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.41%	95.89%
CHEMBL259	P32245	Melanocortin receptor 4	83.26%	95.38%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	82.85%	88.42%
CHEMBL249	P25103	Neurokinin 1 receptor	82.72%	99.17%
CHEMBL4588	P22894	Matrix metalloproteinase 8	82.68%	94.66%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	82.15%	82.38%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.10%	89.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.03%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.69%	97.21%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	81.03%	96.28%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	80.98%	83.10%
CHEMBL4123	P30989	Neurotensin receptor 1	80.84%	96.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16132225
• LOTUS: LTS0178254
• wikiData: Q105300435