4,8-Dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
| Internal ID | 20cbb38d-3695-43fa-a42b-c2e3730165e8 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues > Epothilones and analogues |
| IUPAC Name | 4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[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)C)O)C(=CC2=CSC(=N2)C)C)C |
| SMILES (Isomeric) | CC1CCCC(=CCC(OC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC2=CSC(=N2)C)C)C |
| InChI | InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3 |
| InChI Key | XOZIUKBZLSUILX-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H41NO5S |
| Molecular Weight | 491.70 g/mol |
| Exact Mass | 491.27054458 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.27 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| DB-065692 |
![2D Structure of 4,8-Dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/ebb4d640-8729-11ee-ba55-cfeb66df748f.jpg "2D Structure of 4,8-Dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9529 | 95.29% |
| Caco-2 | - | 0.6553 | 65.53% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Nucleus | 0.8371 | 83.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8530 | 85.30% |
| OATP1B3 inhibitior | + | 0.9113 | 91.13% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9893 | 98.93% |
| P-glycoprotein inhibitior | + | 0.7042 | 70.42% |
| P-glycoprotein substrate | - | 0.6177 | 61.77% |
| CYP3A4 substrate | + | 0.6719 | 67.19% |
| CYP2C9 substrate | - | 0.6236 | 62.36% |
| CYP2D6 substrate | - | 0.8817 | 88.17% |
| CYP3A4 inhibition | - | 0.8350 | 83.50% |
| CYP2C9 inhibition | - | 0.7697 | 76.97% |
| CYP2C19 inhibition | - | 0.6120 | 61.20% |
| CYP2D6 inhibition | - | 0.9200 | 92.00% |
| CYP1A2 inhibition | - | 0.5443 | 54.43% |
| CYP2C8 inhibition | + | 0.5320 | 53.20% |
| CYP inhibitory promiscuity | - | 0.8559 | 85.59% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5162 | 51.62% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9504 | 95.04% |
| Skin irritation | - | 0.6903 | 69.03% |
| Skin corrosion | - | 0.9147 | 91.47% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7683 | 76.83% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5967 | 59.67% |
| skin sensitisation | - | 0.7945 | 79.45% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.4639 | 46.39% |
| Acute Oral Toxicity (c) | III | 0.4950 | 49.50% |
| Estrogen receptor binding | + | 0.6237 | 62.37% |
| Androgen receptor binding | + | 0.6273 | 62.73% |
| Thyroid receptor binding | - | 0.4913 | 49.13% |
| Glucocorticoid receptor binding | + | 0.6704 | 67.04% |
| Aromatase binding | + | 0.6389 | 63.89% |
| PPAR gamma | + | 0.6147 | 61.47% |
| Honey bee toxicity | - | 0.7818 | 78.18% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9849 | 98.49% |
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 |
|---|---|---|---|---|
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.05% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.93% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.59% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.48% | 95.56% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 92.03% | 87.67% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 89.74% | 95.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.17% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.03% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.69% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.07% | 100.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.36% | 86.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.78% | 92.94% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.91% | 93.56% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.21% | 96.39% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.03% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.87% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 4622926 |
| LOTUS | LTS0259967 |
| wikiData | Q104201204 |