Trichophycin B
| Internal ID | 10b6b5fa-a0b6-4215-8afd-13f118149a08 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | (2S)-2-[(E,2R,4R,7R)-9-benzyl-10-chloro-7-hydroxy-4-methyldec-9-en-2-yl]-4-methoxy-2,3-dihydropyran-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H33ClO4/c1-17(11-18(2)23-14-22(28-3)15-24(27)29-23)9-10-21(26)13-20(16-25)12-19-7-5-4-6-8-19/h4-8,15-18,21,23,26H,9-14H2,1-3H3/b20-16+/t17-,18-,21-,23+/m1/s1 |
| InChI Key | BANUALHDPUSWKA-QXPVXGLLSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C24H33ClO4 |
| Molecular Weight | 421.00 g/mol |
| Exact Mass | 420.2067372 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.39 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| DTXSID901046632 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9821 | 98.21% |
| Caco-2 | - | 0.5885 | 58.85% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7491 | 74.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8587 | 85.87% |
| OATP1B3 inhibitior | + | 0.8866 | 88.66% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8809 | 88.09% |
| P-glycoprotein inhibitior | + | 0.7587 | 75.87% |
| P-glycoprotein substrate | + | 0.5103 | 51.03% |
| CYP3A4 substrate | + | 0.6647 | 66.47% |
| CYP2C9 substrate | - | 0.6122 | 61.22% |
| CYP2D6 substrate | - | 0.8771 | 87.71% |
| CYP3A4 inhibition | - | 0.5300 | 53.00% |
| CYP2C9 inhibition | - | 0.7940 | 79.40% |
| CYP2C19 inhibition | + | 0.5201 | 52.01% |
| CYP2D6 inhibition | - | 0.8571 | 85.71% |
| CYP1A2 inhibition | - | 0.7559 | 75.59% |
| CYP2C8 inhibition | - | 0.5982 | 59.82% |
| CYP inhibitory promiscuity | - | 0.7760 | 77.60% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8197 | 81.97% |
| Carcinogenicity (trinary) | Non-required | 0.7386 | 73.86% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9875 | 98.75% |
| Skin irritation | - | 0.7212 | 72.12% |
| Skin corrosion | - | 0.9466 | 94.66% |
| Ames mutagenesis | - | 0.7154 | 71.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7767 | 77.67% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.7211 | 72.11% |
| skin sensitisation | - | 0.8210 | 82.10% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.7086 | 70.86% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5816 | 58.16% |
| Acute Oral Toxicity (c) | III | 0.4741 | 47.41% |
| Estrogen receptor binding | + | 0.7821 | 78.21% |
| Androgen receptor binding | + | 0.6609 | 66.09% |
| Thyroid receptor binding | + | 0.6735 | 67.35% |
| Glucocorticoid receptor binding | + | 0.6083 | 60.83% |
| Aromatase binding | + | 0.6020 | 60.20% |
| PPAR gamma | + | 0.6659 | 66.59% |
| Honey bee toxicity | - | 0.7640 | 76.40% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9798 | 97.98% |
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 | 97.36% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.92% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.40% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.84% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.53% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.09% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.60% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.84% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.43% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.55% | 91.49% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.50% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.90% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.57% | 95.89% |
| CHEMBL3231 | Q13464 | Rho-associated protein kinase 1 | 83.99% | 95.55% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.59% | 95.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.34% | 99.15% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.41% | 97.14% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.39% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146683649 |
| LOTUS | LTS0220914 |
| wikiData | Q104202990 |