8-demethyl epothilone A 3-alpha-D-arabinofuranoside
| Internal ID | d7a9f388-52c8-4e81-9576-048118073fb7 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1S,3S,7S,10R,11S,16R)-7-[(2S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-11-hydroxy-8,8,10-trimethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H45NO10S/c1-15(10-18-14-42-17(3)31-18)21-11-22-20(38-22)9-7-6-8-19(33)16(2)28(37)30(4,5)24(12-25(34)39-21)41-29-27(36)26(35)23(13-32)40-29/h10,14,16,19-24,26-27,29,32-33,35-36H,6-9,11-13H2,1-5H3/b15-10+/t16-,19+,20-,21+,22+,23-,24+,26-,27?,29-/m1/s1 |
| InChI Key | KIRUUCDTXBZETK-IZLMMKDCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H45NO10S |
| Molecular Weight | 611.70 g/mol |
| Exact Mass | 611.27641781 g/mol |
| Topological Polar Surface Area (TPSA) | 196.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.30 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7876 | 78.76% |
| Caco-2 | - | 0.8253 | 82.53% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Nucleus | 0.6267 | 62.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8026 | 80.26% |
| OATP1B3 inhibitior | + | 0.9317 | 93.17% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9444 | 94.44% |
| P-glycoprotein inhibitior | + | 0.6973 | 69.73% |
| P-glycoprotein substrate | + | 0.5346 | 53.46% |
| CYP3A4 substrate | + | 0.6981 | 69.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8821 | 88.21% |
| CYP3A4 inhibition | - | 0.7760 | 77.60% |
| CYP2C9 inhibition | - | 0.6979 | 69.79% |
| CYP2C19 inhibition | - | 0.6626 | 66.26% |
| CYP2D6 inhibition | - | 0.8879 | 88.79% |
| CYP1A2 inhibition | - | 0.6149 | 61.49% |
| CYP2C8 inhibition | + | 0.6273 | 62.73% |
| CYP inhibitory promiscuity | - | 0.8398 | 83.98% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5232 | 52.32% |
| Eye corrosion | - | 0.9835 | 98.35% |
| Eye irritation | - | 0.9364 | 93.64% |
| Skin irritation | - | 0.7241 | 72.41% |
| Skin corrosion | - | 0.9220 | 92.20% |
| Ames mutagenesis | - | 0.6770 | 67.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7278 | 72.78% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.5380 | 53.80% |
| skin sensitisation | - | 0.8248 | 82.48% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.4694 | 46.94% |
| Acute Oral Toxicity (c) | III | 0.5702 | 57.02% |
| Estrogen receptor binding | + | 0.7017 | 70.17% |
| Androgen receptor binding | + | 0.6257 | 62.57% |
| Thyroid receptor binding | - | 0.5741 | 57.41% |
| Glucocorticoid receptor binding | + | 0.6588 | 65.88% |
| Aromatase binding | + | 0.6561 | 65.61% |
| PPAR gamma | + | 0.6482 | 64.82% |
| Honey bee toxicity | - | 0.7211 | 72.11% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9379 | 93.79% |
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 | 96.76% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.45% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.85% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.74% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.09% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.21% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.07% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.88% | 93.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 87.19% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.02% | 95.50% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.72% | 97.36% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.34% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.54% | 91.11% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 84.82% | 96.39% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 83.68% | 92.68% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.09% | 100.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.99% | 82.38% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.59% | 96.90% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.15% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.02% | 94.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.65% | 91.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.44% | 89.00% |
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 | 139586184 |
| LOTUS | LTS0177229 |
| wikiData | Q77500888 |