epothilone D2
| Internal ID | 1ef1a45e-a48c-4fa7-aae5-40d81efef251 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (4S,5S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,7,9,13-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) | CC1CCCC(=CCC(OC(=O)CC(C(C(=O)C(C1O)C)C)O)C(=CC2=CSC(=N2)C)C)C |
| SMILES (Isomeric) | C[C@H]1CCC/C(=C\C[C@H](OC(=O)C[C@@H]([C@@H](C(=O)[C@@H]([C@H]1O)C)C)O)/C(=C/C2=CSC(=N2)C)/C)/C |
| InChI | InChI=1S/C26H39NO5S/c1-15-8-7-9-16(2)25(30)19(5)26(31)18(4)22(28)13-24(29)32-23(11-10-15)17(3)12-21-14-33-20(6)27-21/h10,12,14,16,18-19,22-23,25,28,30H,7-9,11,13H2,1-6H3/b15-10-,17-12+/t16-,18-,19+,22-,23-,25-/m0/s1 |
| InChI Key | PPADMZQKLQKZMX-MIFDDJEISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H39NO5S |
| Molecular Weight | 477.70 g/mol |
| Exact Mass | 477.25489452 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.88 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| CHEMBL459835 |
| PPADMZQKLQKZMX-MIFDDJEISA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9531 | 95.31% |
| Caco-2 | - | 0.6378 | 63.78% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Nucleus | 0.7649 | 76.49% |
| OATP2B1 inhibitior | - | 0.8638 | 86.38% |
| OATP1B1 inhibitior | + | 0.8580 | 85.80% |
| OATP1B3 inhibitior | + | 0.9220 | 92.20% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9726 | 97.26% |
| P-glycoprotein inhibitior | + | 0.6683 | 66.83% |
| P-glycoprotein substrate | - | 0.6339 | 63.39% |
| CYP3A4 substrate | + | 0.6461 | 64.61% |
| CYP2C9 substrate | - | 0.6127 | 61.27% |
| CYP2D6 substrate | - | 0.8780 | 87.80% |
| CYP3A4 inhibition | - | 0.7557 | 75.57% |
| CYP2C9 inhibition | - | 0.7759 | 77.59% |
| CYP2C19 inhibition | - | 0.5742 | 57.42% |
| CYP2D6 inhibition | - | 0.9062 | 90.62% |
| CYP1A2 inhibition | + | 0.5320 | 53.20% |
| CYP2C8 inhibition | + | 0.4863 | 48.63% |
| CYP inhibitory promiscuity | - | 0.8717 | 87.17% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5387 | 53.87% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | - | 0.9543 | 95.43% |
| Skin irritation | - | 0.7075 | 70.75% |
| Skin corrosion | - | 0.9262 | 92.62% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7100 | 71.00% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.6342 | 63.42% |
| skin sensitisation | - | 0.8366 | 83.66% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8284 | 82.84% |
| Nephrotoxicity | - | 0.6197 | 61.97% |
| Acute Oral Toxicity (c) | III | 0.4993 | 49.93% |
| Estrogen receptor binding | + | 0.6906 | 69.06% |
| Androgen receptor binding | + | 0.6153 | 61.53% |
| Thyroid receptor binding | - | 0.5369 | 53.69% |
| Glucocorticoid receptor binding | + | 0.6103 | 61.03% |
| Aromatase binding | + | 0.5639 | 56.39% |
| PPAR gamma | + | 0.5718 | 57.18% |
| Honey bee toxicity | - | 0.8031 | 80.31% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9792 | 97.92% |
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 | 94.63% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.33% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.33% | 95.56% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 90.28% | 87.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.35% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.32% | 91.11% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 87.37% | 95.92% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.05% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.13% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.95% | 86.33% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.41% | 86.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.99% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.93% | 100.00% |
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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| PubChem | 9847903 |
| LOTUS | LTS0270501 |
| wikiData | Q105212781 |