4,12-Dimethyl-9-methylidene-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-1-ene-10,14-dione
| Internal ID | 8707e4ab-f7f6-468d-b67e-4e23c083170f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Dolabellane and neodolabellane diterpenoids |
| IUPAC Name | 4,12-dimethyl-9-methylidene-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-1-ene-10,14-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O3/c1-12(2)18-14-8-9-20(5)17(23-20)7-6-13(3)15(21)10-19(14,4)11-16(18)22/h8,12,17-18H,3,6-7,9-11H2,1-2,4-5H3 |
| InChI Key | VRQFTDZLAVZHMF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O3 |
| Molecular Weight | 316.40 g/mol |
| Exact Mass | 316.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 46.70 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 4.02 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 4,12-Dimethyl-9-methylidene-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-1-ene-10,14-dione](https://plantaedb.com/storage/docs/compounds/2023/11/412-dimethyl-9-methylidene-15-propan-2-yl-5-oxatricyclo1030046pentadec-1-ene-1014-dione.jpg "2D Structure of 4,12-Dimethyl-9-methylidene-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-1-ene-10,14-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | + | 0.7135 | 71.35% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6483 | 64.83% |
| OATP2B1 inhibitior | - | 0.8619 | 86.19% |
| OATP1B1 inhibitior | + | 0.9294 | 92.94% |
| OATP1B3 inhibitior | + | 0.9254 | 92.54% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.6067 | 60.67% |
| P-glycoprotein inhibitior | - | 0.7588 | 75.88% |
| P-glycoprotein substrate | - | 0.7817 | 78.17% |
| CYP3A4 substrate | + | 0.5803 | 58.03% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8355 | 83.55% |
| CYP3A4 inhibition | - | 0.8304 | 83.04% |
| CYP2C9 inhibition | - | 0.6953 | 69.53% |
| CYP2C19 inhibition | - | 0.6982 | 69.82% |
| CYP2D6 inhibition | - | 0.9366 | 93.66% |
| CYP1A2 inhibition | + | 0.6177 | 61.77% |
| CYP2C8 inhibition | - | 0.8593 | 85.93% |
| CYP inhibitory promiscuity | - | 0.9071 | 90.71% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5869 | 58.69% |
| Eye corrosion | - | 0.9755 | 97.55% |
| Eye irritation | - | 0.8421 | 84.21% |
| Skin irritation | + | 0.5095 | 50.95% |
| Skin corrosion | - | 0.9171 | 91.71% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4039 | 40.39% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | + | 0.5341 | 53.41% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.5590 | 55.90% |
| Acute Oral Toxicity (c) | III | 0.6466 | 64.66% |
| Estrogen receptor binding | + | 0.5280 | 52.80% |
| Androgen receptor binding | + | 0.5411 | 54.11% |
| Thyroid receptor binding | + | 0.5258 | 52.58% |
| Glucocorticoid receptor binding | + | 0.7102 | 71.02% |
| Aromatase binding | + | 0.6440 | 64.40% |
| PPAR gamma | - | 0.5509 | 55.09% |
| Honey bee toxicity | - | 0.8382 | 83.82% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9894 | 98.94% |
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 | 96.31% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.45% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.33% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.31% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.15% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.45% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.18% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.37% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.76% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.48% | 85.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.57% | 96.43% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.39% | 98.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.33% | 93.40% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.01% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.14% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.06% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.88% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.63% | 96.21% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.19% | 90.17% |
| CHEMBL4072 | P07858 | Cathepsin B | 80.08% | 93.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75072339 |
| LOTUS | LTS0063412 |
| wikiData | Q105291916 |