Trichocellin-A-IV
| Internal ID | 0eaa3194-074b-4d8a-a77f-19e2e65812d4 |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | 2-[2-[[2-[2-[[2-[2-[(2-acetamido-2-methylpropanoyl)amino]propanoylamino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]propanoylamino]-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]-2-methyl-1-oxobutan-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]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]pentanediamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C90H149N23O24/c1-27-47(5)63(103-77(133)86(18,19)108-69(125)56(38-41-60(93)118)99-64(120)48(6)95-75(131)84(14,15)106-66(122)50(8)97-76(132)85(16,17)107-65(121)49(7)96-74(130)83(12,13)104-51(9)115)72(128)110-82(10,11)73(129)94-44-61(119)105-87(20,21)78(134)111-89(24,25)81(137)113-42-32-35-57(113)70(126)102-62(46(3)4)71(127)109-88(22,23)79(135)112-90(26,28-2)80(136)101-55(37-40-59(92)117)68(124)100-54(36-39-58(91)116)67(123)98-53(45-114)43-52-33-30-29-31-34-52/h29-31,33-34,46-50,53-57,62-63,114H,27-28,32,35-45H2,1-26H3,(H2,91,116)(H2,92,117)(H2,93,118)(H,94,129)(H,95,131)(H,96,130)(H,97,132)(H,98,123)(H,99,120)(H,100,124)(H,101,136)(H,102,126)(H,103,133)(H,104,115)(H,105,119)(H,106,122)(H,107,121)(H,108,125)(H,109,127)(H,110,128)(H,111,134)(H,112,135) |
| InChI Key | BNVDFXZVGQBUJU-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C90H149N23O24 |
| Molecular Weight | 1937.30 g/mol |
| Exact Mass | 1936.11458271 g/mol |
| Topological Polar Surface Area (TPSA) | 723.00 Ų |
| XlogP | -3.00 |
| Atomic LogP (AlogP) | -5.29 |
| H-Bond Acceptor | 24 |
| H-Bond Donor | 23 |
| Rotatable Bonds | 54 |
| RefChem:191090 |
| 2-(2-((2-(2-((2-(2-((2-acetamido-2-methylpropanoyl)amino)propanoylamino)-2-methylpropanoyl)amino)propanoylamino)-2-methylpropanoyl)amino)propanoylamino)-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)-2-methyl-1-oxobutan-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)-2-methyl-1-oxopropan-2-yl)amino)-2-oxoethyl)amino)-2-methyl-1-oxopropan-2-yl)amino)-3-methyl-1-oxopentan-2-yl)amino)-2-methyl-1-oxopropan-2-yl)pentanediamide |
| 2-[2-[[2-[2-[[2-[2-[(2-acetamido-2-methylpropanoyl)amino]propanoylamino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]propanoylamino]-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]-2-methyl-1-oxobutan-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]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]pentanediamide |
| N-(1-(1-(1-(2-(1-(1-(2-(N-(1-(1-(1-(1-(1,5-dihydroxy-1-(1-hydroxy-3-phenylpropan-2-yl)imino-5-iminopentan-2-yl)imino-1,5-dihydroxy-5-iminopentan-2-yl)imino-1-hydroxy-2-methylbutan-2-yl)imino-1-hydroxy-2-methylpropan-2-yl)imino-1-hydroxy-3-methylbutan-2-yl)-C-hydroxycarbonimidoyl)pyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl)imino-1-hydroxy-2-methylpropan-2-yl)imino-2-hydroxyethyl)imino-1-hydroxy-2-methylpropan-2-yl)imino-1-hydroxy-3-methylpentan-2-yl)imino-1-hydroxy-2-methylpropan-2-yl)-2-((1-hydroxy-2-((1-hydroxy-2-((1-hydroxy-2-((1-hydroxy-2-((1-hydroxy-2-((1-hydroxy-2-(1-hydroxyethylideneamino)-2-methylpropylidene)amino)propylidene)amino)-2-methylpropylidene)amino)propylidene)amino)-2-methylpropylidene)amino)propylidene)amino)pentanediimidic acid |
| N-[1-[1-[1-[2-[1-[1-[2-[N-[1-[1-[1-[1-[1,5-dihydroxy-1-(1-hydroxy-3-phenylpropan-2-yl)imino-5-iminopentan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxy-2-methylbutan-2-yl]imino-1-hydroxy-2-methylpropan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]imino-1-hydroxy-2-methylpropan-2-yl]imino-2-hydroxyethyl]imino-1-hydroxy-2-methylpropan-2-yl]imino-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxy-2-methylpropan-2-yl]-2-[[1-hydroxy-2-[[1-hydroxy-2-[[1-hydroxy-2-[[1-hydroxy-2-[[1-hydroxy-2-[[1-hydroxy-2-(1-hydroxyethylideneamino)-2-methylpropylidene]amino]propylidene]amino]-2-methylpropylidene]amino]propylidene]amino]-2-methylpropylidene]amino]propylidene]amino]pentanediimidic acid |
| CHEBI:199109 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8876 | 88.76% |
| Caco-2 | - | 0.8587 | 85.87% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.5798 | 57.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8270 | 82.70% |
| OATP1B3 inhibitior | + | 0.9428 | 94.28% |
| MATE1 inhibitior | - | 0.8812 | 88.12% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9604 | 96.04% |
| P-glycoprotein inhibitior | + | 0.7420 | 74.20% |
| P-glycoprotein substrate | + | 0.8543 | 85.43% |
| CYP3A4 substrate | + | 0.7421 | 74.21% |
| CYP2C9 substrate | - | 0.7891 | 78.91% |
| CYP2D6 substrate | - | 0.8322 | 83.22% |
| CYP3A4 inhibition | + | 0.7067 | 70.67% |
| CYP2C9 inhibition | - | 0.8660 | 86.60% |
| CYP2C19 inhibition | - | 0.6849 | 68.49% |
| CYP2D6 inhibition | - | 0.8395 | 83.95% |
| CYP1A2 inhibition | - | 0.8818 | 88.18% |
| CYP2C8 inhibition | + | 0.7349 | 73.49% |
| CYP inhibitory promiscuity | - | 0.9231 | 92.31% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.6401 | 64.01% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.8954 | 89.54% |
| Skin irritation | - | 0.7924 | 79.24% |
| Skin corrosion | - | 0.9017 | 90.17% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7171 | 71.71% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5782 | 57.82% |
| skin sensitisation | - | 0.8798 | 87.98% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6434 | 64.34% |
| Acute Oral Toxicity (c) | III | 0.6602 | 66.02% |
| Estrogen receptor binding | - | 0.6029 | 60.29% |
| Androgen receptor binding | + | 0.7531 | 75.31% |
| Thyroid receptor binding | + | 0.7859 | 78.59% |
| Glucocorticoid receptor binding | + | 0.8473 | 84.73% |
| Aromatase binding | + | 0.8183 | 81.83% |
| PPAR gamma | + | 0.8117 | 81.17% |
| Honey bee toxicity | - | 0.7329 | 73.29% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.6815 | 68.15% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.95% | 98.95% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.58% | 98.33% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 97.81% | 95.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.53% | 96.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 97.08% | 94.45% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 96.27% | 97.64% |
| CHEMBL3837 | P07711 | Cathepsin L | 95.61% | 96.61% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 95.56% | 100.00% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 95.36% | 98.24% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 94.98% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 94.48% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.27% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.24% | 93.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.99% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 93.78% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.48% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.14% | 93.00% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 90.59% | 96.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.06% | 100.00% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 89.47% | 93.33% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 89.44% | 97.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.76% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.28% | 96.47% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 88.06% | 94.66% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.59% | 95.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.21% | 95.17% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 87.15% | 96.67% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 86.85% | 98.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.68% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.60% | 91.11% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 86.12% | 86.67% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 84.86% | 96.67% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 84.68% | 89.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.28% | 94.45% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 83.55% | 98.89% |
| CHEMBL5028 | O14672 | ADAM10 | 82.86% | 97.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.56% | 96.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.30% | 97.29% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.80% | 100.00% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 81.24% | 87.16% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.97% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 139583598 |
| LOTUS | LTS0181141 |
| wikiData | Q75064394 |