(8,11-Dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13,18-dioxatricyclo[10.3.2.14,7]octadecan-3-yl) acetate
| Internal ID | 5d06522f-e41c-4c31-8c20-4e5523ca78c1 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (8,11-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13,18-dioxatricyclo[10.3.2.14,7]octadecan-3-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34O7/c1-13-15-6-10-21(4,29-19(13)25)16(24)7-9-20(3,26)17-8-11-22(5,28-17)18(12-15)27-14(2)23/h15-18,24,26H,1,6-12H2,2-5H3 |
| InChI Key | RIKVFFMWGJRSQA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O7 |
| Molecular Weight | 410.50 g/mol |
| Exact Mass | 410.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.42 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (8,11-Dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13,18-dioxatricyclo[10.3.2.14,7]octadecan-3-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/be151710-879d-11ee-88d3-c71c8ce2d938.jpg "2D Structure of (8,11-Dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13,18-dioxatricyclo[10.3.2.14,7]octadecan-3-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9690 | 96.90% |
| Caco-2 | + | 0.5233 | 52.33% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6527 | 65.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9066 | 90.66% |
| OATP1B3 inhibitior | + | 0.8599 | 85.99% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7842 | 78.42% |
| BSEP inhibitior | - | 0.7112 | 71.12% |
| P-glycoprotein inhibitior | - | 0.5304 | 53.04% |
| P-glycoprotein substrate | - | 0.7057 | 70.57% |
| CYP3A4 substrate | + | 0.6962 | 69.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8945 | 89.45% |
| CYP3A4 inhibition | - | 0.5946 | 59.46% |
| CYP2C9 inhibition | - | 0.6849 | 68.49% |
| CYP2C19 inhibition | - | 0.7321 | 73.21% |
| CYP2D6 inhibition | - | 0.9374 | 93.74% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.5577 | 55.77% |
| CYP inhibitory promiscuity | - | 0.9512 | 95.12% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5335 | 53.35% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9242 | 92.42% |
| Skin irritation | + | 0.5248 | 52.48% |
| Skin corrosion | - | 0.9143 | 91.43% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5506 | 55.06% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5057 | 50.57% |
| skin sensitisation | - | 0.8233 | 82.33% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.7412 | 74.12% |
| Acute Oral Toxicity (c) | III | 0.3786 | 37.86% |
| Estrogen receptor binding | + | 0.8401 | 84.01% |
| Androgen receptor binding | + | 0.5668 | 56.68% |
| Thyroid receptor binding | + | 0.6028 | 60.28% |
| Glucocorticoid receptor binding | + | 0.7986 | 79.86% |
| Aromatase binding | + | 0.7113 | 71.13% |
| PPAR gamma | + | 0.5842 | 58.42% |
| Honey bee toxicity | - | 0.7888 | 78.88% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9880 | 98.80% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.62% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.82% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.48% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.36% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.57% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.97% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.78% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.77% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.12% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.02% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.59% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.53% | 93.04% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.03% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.36% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.14% | 95.38% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.84% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.04% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.69% | 97.79% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.68% | 82.69% |
| CHEMBL5028 | O14672 | ADAM10 | 80.98% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75040073 |
| LOTUS | LTS0022937 |
| wikiData | Q105236930 |