Trichophycin E
| Internal ID | 90b0e427-567e-4fac-85f2-056085f880fb |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | (E,4S,5R,7R,10R,12E)-17-bromo-1-chloro-12-(chloromethylidene)-5,7-dimethylheptadec-1-en-16-yne-4,10-diol |
| SMILES (Canonical) | CC(CCC(CC(=CCl)CCCC#CBr)O)CC(C)C(CC=CCl)O |
| SMILES (Isomeric) | C[C@H](CC[C@H](C/C(=C/Cl)/CCCC#CBr)O)C[C@@H](C)[C@H](C/C=C/Cl)O |
| InChI | InChI=1S/C20H31BrCl2O2/c1-16(13-17(2)20(25)8-6-12-22)9-10-19(24)14-18(15-23)7-4-3-5-11-21/h6,12,15-17,19-20,24-25H,3-4,7-10,13-14H2,1-2H3/b12-6+,18-15+/t16-,17-,19-,20+/m1/s1 |
| InChI Key | ZCYDJOFQQAFCJI-NZIPSRDRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H31BrCl2O2 |
| Molecular Weight | 454.30 g/mol |
| Exact Mass | 452.08845 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 6.33 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 13 |
| CHEMBL4754099 |
| DTXSID101334140 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9894 | 98.94% |
| Caco-2 | - | 0.6041 | 60.41% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.4648 | 46.48% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.8446 | 84.46% |
| OATP1B3 inhibitior | + | 0.9420 | 94.20% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.6710 | 67.10% |
| P-glycoprotein inhibitior | - | 0.5917 | 59.17% |
| P-glycoprotein substrate | - | 0.5870 | 58.70% |
| CYP3A4 substrate | + | 0.6193 | 61.93% |
| CYP2C9 substrate | - | 0.6079 | 60.79% |
| CYP2D6 substrate | - | 0.7526 | 75.26% |
| CYP3A4 inhibition | + | 0.5659 | 56.59% |
| CYP2C9 inhibition | - | 0.7747 | 77.47% |
| CYP2C19 inhibition | - | 0.7168 | 71.68% |
| CYP2D6 inhibition | - | 0.8839 | 88.39% |
| CYP1A2 inhibition | - | 0.5466 | 54.66% |
| CYP2C8 inhibition | - | 0.6465 | 64.65% |
| CYP inhibitory promiscuity | - | 0.6086 | 60.86% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.5545 | 55.45% |
| Carcinogenicity (trinary) | Non-required | 0.5364 | 53.64% |
| Eye corrosion | - | 0.8395 | 83.95% |
| Eye irritation | - | 0.9840 | 98.40% |
| Skin irritation | - | 0.6972 | 69.72% |
| Skin corrosion | - | 0.8911 | 89.11% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7110 | 71.10% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6533 | 65.33% |
| skin sensitisation | + | 0.7917 | 79.17% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.7555 | 75.55% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.5920 | 59.20% |
| Acute Oral Toxicity (c) | III | 0.6088 | 60.88% |
| Estrogen receptor binding | + | 0.8419 | 84.19% |
| Androgen receptor binding | - | 0.6162 | 61.62% |
| Thyroid receptor binding | + | 0.6582 | 65.82% |
| Glucocorticoid receptor binding | + | 0.7617 | 76.17% |
| Aromatase binding | + | 0.7067 | 70.67% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8180 | 81.80% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9423 | 94.23% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.70% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.50% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.14% | 97.29% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.48% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.55% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.38% | 90.17% |
| CHEMBL1795117 | Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 88.49% | 93.56% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 85.77% | 97.64% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.60% | 92.86% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 85.42% | 96.25% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.94% | 98.75% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 84.65% | 97.23% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 84.08% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.01% | 99.17% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 83.30% | 95.69% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.95% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.79% | 95.56% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 82.74% | 98.35% |
| CHEMBL240 | Q12809 | HERG | 80.72% | 89.76% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.44% | 89.05% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.31% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.03% | 96.47% |
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 | 146683652 |
| LOTUS | LTS0171242 |
| wikiData | Q104202995 |