(3,8,12-Trimethyl-16-methylidene-17-oxo-4,18-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-11-yl) acetate
| Internal ID | 1ceeee78-a507-437b-b572-7ac433d939c5 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3,8,12-trimethyl-16-methylidene-17-oxo-4,18-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-11-yl) acetate |
| SMILES (Canonical) | CC1=CCC(C(=CCC2C(CC3(C(O3)CC1)C)OC(=O)C2=C)C)OC(=O)C |
| SMILES (Isomeric) | CC1=CCC(C(=CCC2C(CC3(C(O3)CC1)C)OC(=O)C2=C)C)OC(=O)C |
| InChI | InChI=1S/C22H30O5/c1-13-6-10-18(25-16(4)23)14(2)8-9-17-15(3)21(24)26-19(17)12-22(5)20(27-22)11-7-13/h6,8,17-20H,3,7,9-12H2,1-2,4-5H3 |
| InChI Key | RMBPSPOHCQUDAH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O5 |
| Molecular Weight | 374.50 g/mol |
| Exact Mass | 374.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 65.10 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 4.03 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (3,8,12-Trimethyl-16-methylidene-17-oxo-4,18-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-11-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/d81fc9d0-82d8-11ee-a515-ad662c7407c4.jpg "2D Structure of (3,8,12-Trimethyl-16-methylidene-17-oxo-4,18-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-11-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9845 | 98.45% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6348 | 63.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9049 | 90.49% |
| OATP1B3 inhibitior | + | 0.8390 | 83.90% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.7692 | 76.92% |
| P-glycoprotein inhibitior | + | 0.6101 | 61.01% |
| P-glycoprotein substrate | - | 0.6637 | 66.37% |
| CYP3A4 substrate | + | 0.6718 | 67.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8860 | 88.60% |
| CYP3A4 inhibition | - | 0.6936 | 69.36% |
| CYP2C9 inhibition | - | 0.8165 | 81.65% |
| CYP2C19 inhibition | - | 0.8435 | 84.35% |
| CYP2D6 inhibition | - | 0.9483 | 94.83% |
| CYP1A2 inhibition | + | 0.7159 | 71.59% |
| CYP2C8 inhibition | + | 0.5217 | 52.17% |
| CYP inhibitory promiscuity | - | 0.9339 | 93.39% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5705 | 57.05% |
| Eye corrosion | - | 0.9750 | 97.50% |
| Eye irritation | - | 0.8725 | 87.25% |
| Skin irritation | - | 0.5196 | 51.96% |
| Skin corrosion | - | 0.8697 | 86.97% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6792 | 67.92% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.7625 | 76.25% |
| skin sensitisation | - | 0.7299 | 72.99% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.6237 | 62.37% |
| Acute Oral Toxicity (c) | III | 0.5122 | 51.22% |
| Estrogen receptor binding | + | 0.8201 | 82.01% |
| Androgen receptor binding | + | 0.6541 | 65.41% |
| Thyroid receptor binding | - | 0.5976 | 59.76% |
| Glucocorticoid receptor binding | + | 0.8122 | 81.22% |
| Aromatase binding | + | 0.6431 | 64.31% |
| PPAR gamma | + | 0.5634 | 56.34% |
| Honey bee toxicity | - | 0.7575 | 75.75% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9931 | 99.31% |
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 | 96.39% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.26% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.88% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.95% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.76% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.26% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.94% | 93.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.60% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.58% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.28% | 89.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.69% | 91.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.74% | 95.56% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 85.66% | 96.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.64% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.78% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.48% | 97.09% |
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 | 73172831 |
| LOTUS | LTS0187740 |
| wikiData | Q105240691 |