epothilone B 3-alpha-D-arabinofuranoside
| Internal ID | efcba934-00f5-4e94-9b9b-cb979c325522 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues > Epothilones and analogues |
| IUPAC Name | (1S,3S,7S,10R,11S,12S,16R)-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-11-hydroxy-8,8,10,12,16-pentamethyl-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/C32H49NO10S/c1-16-9-8-10-32(7)24(43-32)12-21(17(2)11-20-15-44-19(4)33-20)40-25(35)13-23(31(5,6)29(39)18(3)26(16)36)42-30-28(38)27(37)22(14-34)41-30/h11,15-16,18,21-24,26-28,30,34,36-38H,8-10,12-14H2,1-7H3/b17-11+/t16-,18+,21-,22?,23-,24-,26-,27?,28?,30?,32+/m0/s1 |
| InChI Key | AFWGTYVSXAWKLJ-BRAFTBRDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H49NO10S |
| Molecular Weight | 639.80 g/mol |
| Exact Mass | 639.30771793 g/mol |
| Topological Polar Surface Area (TPSA) | 196.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.94 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7682 | 76.82% |
| Caco-2 | - | 0.8385 | 83.85% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Nucleus | 0.5746 | 57.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8153 | 81.53% |
| OATP1B3 inhibitior | + | 0.9222 | 92.22% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9398 | 93.98% |
| P-glycoprotein inhibitior | + | 0.7260 | 72.60% |
| P-glycoprotein substrate | - | 0.7236 | 72.36% |
| CYP3A4 substrate | + | 0.7175 | 71.75% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8821 | 88.21% |
| CYP3A4 inhibition | - | 0.7492 | 74.92% |
| CYP2C9 inhibition | - | 0.6722 | 67.22% |
| CYP2C19 inhibition | - | 0.6371 | 63.71% |
| CYP2D6 inhibition | - | 0.8921 | 89.21% |
| CYP1A2 inhibition | - | 0.5994 | 59.94% |
| CYP2C8 inhibition | + | 0.6802 | 68.02% |
| CYP inhibitory promiscuity | - | 0.7759 | 77.59% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5222 | 52.22% |
| Eye corrosion | - | 0.9834 | 98.34% |
| Eye irritation | - | 0.9301 | 93.01% |
| Skin irritation | - | 0.7254 | 72.54% |
| Skin corrosion | - | 0.9232 | 92.32% |
| Ames mutagenesis | - | 0.6924 | 69.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3674 | 36.74% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5017 | 50.17% |
| skin sensitisation | - | 0.8298 | 82.98% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6815 | 68.15% |
| Acute Oral Toxicity (c) | III | 0.5882 | 58.82% |
| Estrogen receptor binding | + | 0.7232 | 72.32% |
| Androgen receptor binding | + | 0.6448 | 64.48% |
| Thyroid receptor binding | - | 0.5539 | 55.39% |
| Glucocorticoid receptor binding | + | 0.6972 | 69.72% |
| Aromatase binding | + | 0.6774 | 67.74% |
| PPAR gamma | + | 0.6627 | 66.27% |
| Honey bee toxicity | - | 0.6837 | 68.37% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9772 | 97.72% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.71% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.99% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.04% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.00% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.52% | 91.11% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 90.48% | 97.53% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.33% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.82% | 85.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.03% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.93% | 94.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.64% | 97.36% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.84% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.97% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.32% | 97.09% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 83.53% | 95.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.74% | 99.17% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.44% | 96.90% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.14% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.95% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.94% | 93.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.26% | 96.39% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.93% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.43% | 91.19% |
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 | 139588052 |
| LOTUS | LTS0122777 |
| wikiData | Q104911593 |