Trichodermide C
| Internal ID | e779c973-40bf-4d93-a35a-132d62f2e3b2 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2S)-2-[[(2R)-2-acetamido-2-methylbutanoyl]amino]-N-[(2S,3S)-1-[[(2S)-1-[[1-[(2S)-2-[[(2S,3S)-1-[[(2S)-1-[[1-[(2S)-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C58H102N12O13/c1-18-34(10)44(50(78)60-38(29-31(4)5)47(75)67-56(13,14)54(82)69-27-21-23-40(69)48(76)61-39(30-71)32(6)7)65-49(77)41-24-22-28-70(41)55(83)57(15,16)68-52(80)43(33(8)9)63-51(79)45(35(11)19-2)64-46(74)37(25-26-42(59)73)62-53(81)58(17,20-3)66-36(12)72/h31-35,37-41,43-45,71H,18-30H2,1-17H3,(H2,59,73)(H,60,78)(H,61,76)(H,62,81)(H,63,79)(H,64,74)(H,65,77)(H,66,72)(H,67,75)(H,68,80)/t34-,35-,37-,38-,39+,40-,41-,43-,44-,45-,58+/m0/s1 |
| InChI Key | JVRSREFREMTLSJ-UTHFTXNQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C58H102N12O13 |
| Molecular Weight | 1175.50 g/mol |
| Exact Mass | 1174.76893135 g/mol |
| Topological Polar Surface Area (TPSA) | 366.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 0.68 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 32 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8062 | 80.62% |
| Caco-2 | - | 0.8605 | 86.05% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.7139 | 71.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8679 | 86.79% |
| OATP1B3 inhibitior | + | 0.9360 | 93.60% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9663 | 96.63% |
| P-glycoprotein inhibitior | + | 0.7429 | 74.29% |
| P-glycoprotein substrate | + | 0.8348 | 83.48% |
| CYP3A4 substrate | + | 0.7173 | 71.73% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8494 | 84.94% |
| CYP3A4 inhibition | - | 0.5863 | 58.63% |
| CYP2C9 inhibition | - | 0.8763 | 87.63% |
| CYP2C19 inhibition | - | 0.7818 | 78.18% |
| CYP2D6 inhibition | - | 0.8825 | 88.25% |
| CYP1A2 inhibition | - | 0.9018 | 90.18% |
| CYP2C8 inhibition | + | 0.5350 | 53.50% |
| CYP inhibitory promiscuity | - | 0.9779 | 97.79% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.6140 | 61.40% |
| Eye corrosion | - | 0.9797 | 97.97% |
| Eye irritation | - | 0.8965 | 89.65% |
| Skin irritation | - | 0.7783 | 77.83% |
| Skin corrosion | - | 0.8667 | 86.67% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3774 | 37.74% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5584 | 55.84% |
| skin sensitisation | - | 0.8723 | 87.23% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6398 | 63.98% |
| Acute Oral Toxicity (c) | III | 0.6752 | 67.52% |
| Estrogen receptor binding | + | 0.6599 | 65.99% |
| Androgen receptor binding | + | 0.7483 | 74.83% |
| Thyroid receptor binding | + | 0.6117 | 61.17% |
| Glucocorticoid receptor binding | + | 0.7245 | 72.45% |
| Aromatase binding | + | 0.7340 | 73.40% |
| PPAR gamma | + | 0.7786 | 77.86% |
| Honey bee toxicity | - | 0.8024 | 80.24% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.5102 | 51.02% |
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 | 99.67% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.63% | 96.61% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 99.22% | 98.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.19% | 97.25% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 98.82% | 94.45% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.60% | 98.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 98.32% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.06% | 96.09% |
| CHEMBL4801 | P29466 | Caspase-1 | 97.88% | 96.85% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 97.15% | 92.38% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 96.78% | 100.00% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 96.71% | 96.67% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 96.26% | 98.10% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 95.05% | 98.24% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 94.87% | 99.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 94.82% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 94.63% | 100.00% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 94.60% | 96.03% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 94.48% | 95.38% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 94.38% | 83.14% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 94.17% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.06% | 97.09% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 93.99% | 94.66% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 93.89% | 97.43% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.86% | 96.47% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.75% | 97.64% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 93.69% | 97.14% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 93.48% | 97.50% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 92.78% | 97.64% |
| CHEMBL204 | P00734 | Thrombin | 92.32% | 96.01% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 92.30% | 94.00% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 92.16% | 92.12% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 92.09% | 97.29% |
| CHEMBL3468 | P55210 | Caspase-7 | 91.77% | 95.68% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 90.63% | 96.31% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 90.47% | 98.05% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 89.98% | 96.67% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 88.95% | 98.89% |
| CHEMBL3691 | Q13822 | Autotaxin | 88.94% | 96.39% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.64% | 90.71% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.49% | 92.86% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 88.27% | 95.71% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 88.12% | 98.77% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.73% | 93.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.60% | 94.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.94% | 100.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 85.96% | 83.10% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.87% | 93.04% |
| CHEMBL3776 | Q14790 | Caspase-8 | 85.87% | 97.06% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.76% | 96.21% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.68% | 97.50% |
| CHEMBL4072 | P07858 | Cathepsin B | 85.58% | 93.67% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 85.06% | 93.33% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 85.01% | 87.16% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.00% | 82.69% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.63% | 97.29% |
| CHEMBL4662 | P28074 | Proteasome Macropain subunit MB1 | 84.51% | 93.85% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.48% | 95.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.34% | 99.18% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.19% | 95.50% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 84.12% | 97.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.11% | 95.89% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 83.65% | 97.23% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.65% | 96.90% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 83.52% | 95.36% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.52% | 99.17% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 83.48% | 92.80% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 83.34% | 98.33% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 82.76% | 99.17% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 82.57% | 98.57% |
| CHEMBL5028 | O14672 | ADAM10 | 82.46% | 97.50% |
| CHEMBL268 | P43235 | Cathepsin K | 82.07% | 96.85% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.89% | 96.00% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 81.86% | 81.29% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.74% | 95.17% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.67% | 98.59% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 81.55% | 97.86% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.89% | 90.24% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.67% | 93.03% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.55% | 98.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.18% | 90.08% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 139589947 |
| LOTUS | LTS0166118 |
| wikiData | Q105135924 |