7,11-Dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
| Internal ID | f3a58ddf-aac7-45b9-918b-62fb7e1fb1b4 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione |
| SMILES (Canonical) | CC1CCCC2C(O2)CC(OC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC3=COC(=N3)C)C |
| SMILES (Isomeric) | CC1CCCC2C(O2)CC(OC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC3=COC(=N3)C)C |
| InChI | InChI=1S/C26H39NO7/c1-14-8-7-9-19-21(33-19)11-20(15(2)10-18-13-32-17(4)27-18)34-23(29)12-22(28)26(5,6)25(31)16(3)24(14)30/h10,13-14,16,19-22,24,28,30H,7-9,11-12H2,1-6H3 |
| InChI Key | VKTJUSLRQGGFQY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H39NO7 |
| Molecular Weight | 477.60 g/mol |
| Exact Mass | 477.27265258 g/mol |
| Topological Polar Surface Area (TPSA) | 122.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.62 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 7,11-Dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione](https://plantaedb.com/storage/docs/compounds/2023/11/17aea6f0-870e-11ee-aae9-ab5518c1a9fd.jpg "2D Structure of 7,11-Dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9687 | 96.87% |
| Caco-2 | - | 0.7103 | 71.03% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4442 | 44.42% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8432 | 84.32% |
| OATP1B3 inhibitior | + | 0.9120 | 91.20% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7822 | 78.22% |
| BSEP inhibitior | + | 0.9579 | 95.79% |
| P-glycoprotein inhibitior | + | 0.6849 | 68.49% |
| P-glycoprotein substrate | + | 0.5691 | 56.91% |
| CYP3A4 substrate | + | 0.6751 | 67.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8711 | 87.11% |
| CYP3A4 inhibition | - | 0.7022 | 70.22% |
| CYP2C9 inhibition | - | 0.7771 | 77.71% |
| CYP2C19 inhibition | - | 0.7615 | 76.15% |
| CYP2D6 inhibition | - | 0.9267 | 92.67% |
| CYP1A2 inhibition | - | 0.6463 | 64.63% |
| CYP2C8 inhibition | + | 0.4641 | 46.41% |
| CYP inhibitory promiscuity | - | 0.8860 | 88.60% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.4987 | 49.87% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9488 | 94.88% |
| Skin irritation | - | 0.7054 | 70.54% |
| Skin corrosion | - | 0.9143 | 91.43% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7387 | 73.87% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.6967 | 69.67% |
| skin sensitisation | - | 0.8012 | 80.12% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.4632 | 46.32% |
| Acute Oral Toxicity (c) | III | 0.4751 | 47.51% |
| Estrogen receptor binding | + | 0.7267 | 72.67% |
| Androgen receptor binding | + | 0.6036 | 60.36% |
| Thyroid receptor binding | - | 0.5096 | 50.96% |
| Glucocorticoid receptor binding | + | 0.6997 | 69.97% |
| Aromatase binding | + | 0.7310 | 73.10% |
| PPAR gamma | + | 0.5998 | 59.98% |
| Honey bee toxicity | - | 0.7867 | 78.67% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9476 | 94.76% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.11% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.51% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.08% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.14% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.97% | 86.33% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 87.59% | 96.39% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.40% | 92.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.17% | 91.11% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.34% | 86.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.36% | 90.08% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 82.34% | 98.99% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.13% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.68% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.83% | 98.95% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.27% | 82.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73106379 |
| LOTUS | LTS0012967 |
| wikiData | Q104199553 |