Epothilone D 3-alpha-D-arabinofuranoside
| Internal ID | fa490630-5219-4a0a-ab0e-a25de28d9865 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues > Epothilones and analogues |
| IUPAC Name | (4S,7R,8S,9S,13Z,16S)-4-[(2S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-8-hydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H47NO9S/c1-17-11-9-7-8-10-12-22(18(2)13-21-16-42-20(4)32-21)39-25(34)14-24(31(5,6)29(38)19(3)26(17)35)41-30-28(37)27(36)23(15-33)40-30/h8,10,13,16-17,19,22-24,26-28,30,33,35-37H,7,9,11-12,14-15H2,1-6H3/b10-8-,18-13+/t17-,19+,22-,23+,24-,26-,27+,28?,30+/m0/s1 |
| InChI Key | RJLGVVVYCIMPMK-DAZWEYQJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H47NO9S |
| Molecular Weight | 609.80 g/mol |
| Exact Mass | 609.29715325 g/mol |
| Topological Polar Surface Area (TPSA) | 184.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.34 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7278 | 72.78% |
| Caco-2 | - | 0.8147 | 81.47% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Nucleus | 0.5563 | 55.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7986 | 79.86% |
| OATP1B3 inhibitior | + | 0.9146 | 91.46% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9789 | 97.89% |
| P-glycoprotein inhibitior | + | 0.7370 | 73.70% |
| P-glycoprotein substrate | - | 0.5732 | 57.32% |
| CYP3A4 substrate | + | 0.6978 | 69.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8854 | 88.54% |
| CYP3A4 inhibition | - | 0.7960 | 79.60% |
| CYP2C9 inhibition | - | 0.6882 | 68.82% |
| CYP2C19 inhibition | - | 0.6352 | 63.52% |
| CYP2D6 inhibition | - | 0.8959 | 89.59% |
| CYP1A2 inhibition | - | 0.6073 | 60.73% |
| CYP2C8 inhibition | + | 0.6541 | 65.41% |
| CYP inhibitory promiscuity | - | 0.7209 | 72.09% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5426 | 54.26% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | - | 0.9382 | 93.82% |
| Skin irritation | - | 0.7265 | 72.65% |
| Skin corrosion | - | 0.9296 | 92.96% |
| Ames mutagenesis | - | 0.6224 | 62.24% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8171 | 81.71% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.5307 | 53.07% |
| skin sensitisation | - | 0.8334 | 83.34% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.4506 | 45.06% |
| Acute Oral Toxicity (c) | III | 0.5998 | 59.98% |
| Estrogen receptor binding | + | 0.7234 | 72.34% |
| Androgen receptor binding | + | 0.6138 | 61.38% |
| Thyroid receptor binding | - | 0.5462 | 54.62% |
| Glucocorticoid receptor binding | + | 0.6760 | 67.60% |
| Aromatase binding | + | 0.6287 | 62.87% |
| PPAR gamma | + | 0.6304 | 63.04% |
| Honey bee toxicity | - | 0.6921 | 69.21% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9762 | 97.62% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.93% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.43% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.10% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.54% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.26% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.12% | 96.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.00% | 97.36% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.23% | 94.73% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 86.28% | 95.92% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.61% | 92.94% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 84.77% | 97.53% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.35% | 99.17% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 84.24% | 96.39% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.22% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.11% | 94.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.99% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.74% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.14% | 93.56% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.64% | 91.24% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 80.59% | 87.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.33% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.03% | 90.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139587106 |
| LOTUS | LTS0225750 |
| wikiData | Q77521562 |