Trichorzianine A iiic
| Internal ID | 17909e30-0d30-4225-ab0a-738d34b6b600 |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | 2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[2-[(2-acetamido-2-methylpropanoyl)amino]propanoylamino]propanoylamino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]pentanediamide |
| SMILES (Canonical) | CCC(C)C(C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC1=CNC2=CC=CC=C21)CO)NC(=O)C(C)(C)NC(=O)C(C(C)C)NC(=O)C3CCCN3C(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C |
| SMILES (Isomeric) | CCC(C)C(C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC1=CNC2=CC=CC=C21)CO)NC(=O)C(C)(C)NC(=O)C(C(C)C)NC(=O)C3CCCN3C(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C |
| InChI | InChI=1S/C91H149N23O24/c1-26-47(6)65(74(129)100-56(34-37-62(93)119)69(124)99-55(33-36-61(92)118)68(123)98-52(43-115)41-51-42-95-54-31-28-27-30-53(51)54)105-79(134)85(12,13)110-75(130)64(46(4)5)104-73(128)60-32-29-39-114(60)83(138)91(24,25)109-72(127)58(40-45(2)3)101-70(125)59(44-116)103-78(133)87(16,17)112-82(137)90(22,23)113-81(136)89(20,21)108-71(126)57(35-38-63(94)120)102-77(132)86(14,15)111-80(135)88(18,19)107-67(122)49(8)96-66(121)48(7)97-76(131)84(10,11)106-50(9)117/h27-28,30-31,42,45-49,52,55-60,64-65,95,115-116H,26,29,32-41,43-44H2,1-25H3,(H2,92,118)(H2,93,119)(H2,94,120)(H,96,121)(H,97,131)(H,98,123)(H,99,124)(H,100,129)(H,101,125)(H,102,132)(H,103,133)(H,104,128)(H,105,134)(H,106,117)(H,107,122)(H,108,126)(H,109,127)(H,110,130)(H,111,135)(H,112,137)(H,113,136) |
| InChI Key | YQCZBYHEPONFMB-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C91H149N23O24 |
| Molecular Weight | 1949.30 g/mol |
| Exact Mass | 1948.11458271 g/mol |
| Topological Polar Surface Area (TPSA) | 730.00 Ų |
| XlogP | -2.70 |
| Atomic LogP (AlogP) | -4.70 |
| H-Bond Acceptor | 24 |
| H-Bond Donor | 24 |
| Rotatable Bonds | 54 |
| Trichorzianine A iiic |
| Trichorzianin A IIIC |
| TA IIIc protein, Trichoderma harzianum |
| Trichorzianine A IIIc protein, Hypocrea lixii |
| 97827-63-9 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8823 | 88.23% |
| Caco-2 | - | 0.8603 | 86.03% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.5545 | 55.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8374 | 83.74% |
| OATP1B3 inhibitior | + | 0.9359 | 93.59% |
| MATE1 inhibitior | - | 0.7679 | 76.79% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9570 | 95.70% |
| P-glycoprotein inhibitior | + | 0.7419 | 74.19% |
| P-glycoprotein substrate | + | 0.8777 | 87.77% |
| CYP3A4 substrate | + | 0.7536 | 75.36% |
| CYP2C9 substrate | + | 0.5775 | 57.75% |
| CYP2D6 substrate | - | 0.8178 | 81.78% |
| CYP3A4 inhibition | + | 0.5425 | 54.25% |
| CYP2C9 inhibition | - | 0.7844 | 78.44% |
| CYP2C19 inhibition | - | 0.6977 | 69.77% |
| CYP2D6 inhibition | - | 0.8853 | 88.53% |
| CYP1A2 inhibition | - | 0.8173 | 81.73% |
| CYP2C8 inhibition | + | 0.7522 | 75.22% |
| CYP inhibitory promiscuity | - | 0.8162 | 81.62% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.6145 | 61.45% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.8953 | 89.53% |
| Skin irritation | - | 0.7870 | 78.70% |
| Skin corrosion | - | 0.9217 | 92.17% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7083 | 70.83% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5879 | 58.79% |
| skin sensitisation | - | 0.8718 | 87.18% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.7483 | 74.83% |
| Acute Oral Toxicity (c) | III | 0.6137 | 61.37% |
| Estrogen receptor binding | - | 0.6276 | 62.76% |
| Androgen receptor binding | + | 0.7325 | 73.25% |
| Thyroid receptor binding | + | 0.7897 | 78.97% |
| Glucocorticoid receptor binding | + | 0.8414 | 84.14% |
| Aromatase binding | + | 0.8152 | 81.52% |
| PPAR gamma | + | 0.8020 | 80.20% |
| Honey bee toxicity | - | 0.7199 | 71.99% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.6745 | 67.45% |
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 |
|---|---|---|---|---|
| CHEMBL3837 | P07711 | Cathepsin L | 99.94% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.89% | 98.95% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.95% | 98.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.46% | 96.09% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 98.40% | 96.31% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 98.02% | 97.64% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.79% | 91.11% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 97.77% | 92.12% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.59% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.80% | 93.56% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 96.78% | 83.10% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 94.99% | 97.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.20% | 95.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 94.04% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.72% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 93.57% | 95.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.50% | 91.19% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 93.33% | 90.71% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 92.93% | 89.62% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 92.77% | 98.24% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 92.61% | 88.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.40% | 97.25% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 92.22% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.22% | 97.14% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 92.16% | 98.94% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 92.09% | 88.42% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.12% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.53% | 96.47% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 90.44% | 94.66% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.52% | 98.59% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 89.47% | 91.81% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 89.32% | 98.89% |
| CHEMBL5028 | O14672 | ADAM10 | 88.74% | 97.50% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 88.53% | 96.67% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 88.09% | 96.28% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 87.63% | 92.38% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.50% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.29% | 96.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.86% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.22% | 89.00% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 86.20% | 92.80% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 86.03% | 97.50% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 85.86% | 94.45% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.81% | 97.50% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 85.68% | 93.33% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 85.62% | 95.56% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 85.28% | 100.00% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 85.01% | 96.03% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.56% | 95.83% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 84.20% | 98.05% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.72% | 96.90% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 83.69% | 99.77% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.46% | 93.03% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.41% | 90.08% |
| CHEMBL4801 | P29466 | Caspase-1 | 81.89% | 96.85% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 81.74% | 95.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.58% | 96.95% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 80.81% | 97.56% |
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 | 16132387 |
| LOTUS | LTS0029721 |
| wikiData | Q104201966 |