[5-(4,12-Dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl)-2-methyl-5-oxopentan-2-yl] acetate
| Internal ID | a492c652-c8b1-40d7-abee-1603a526e3cc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Xeniaphyllane and xenicane diterpenoids |
| IUPAC Name | [5-(4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl)-2-methyl-5-oxopentan-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34O4/c1-14-7-8-19-22(6,26-19)12-9-17-16(14)13-21(17,5)18(24)10-11-20(3,4)25-15(2)23/h16-17,19H,1,7-13H2,2-6H3 |
| InChI Key | DDLAWTMZVGTWMK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O4 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 55.90 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 4.61 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [5-(4,12-Dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl)-2-methyl-5-oxopentan-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/497a0ed0-86ef-11ee-8de4-7d6f2aea2a54.jpg "2D Structure of [5-(4,12-Dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl)-2-methyl-5-oxopentan-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9767 | 97.67% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6185 | 61.85% |
| OATP2B1 inhibitior | - | 0.8634 | 86.34% |
| OATP1B1 inhibitior | + | 0.8823 | 88.23% |
| OATP1B3 inhibitior | + | 0.8956 | 89.56% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.7934 | 79.34% |
| P-glycoprotein inhibitior | - | 0.4913 | 49.13% |
| P-glycoprotein substrate | - | 0.7235 | 72.35% |
| CYP3A4 substrate | + | 0.6895 | 68.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8585 | 85.85% |
| CYP3A4 inhibition | - | 0.5309 | 53.09% |
| CYP2C9 inhibition | + | 0.5530 | 55.30% |
| CYP2C19 inhibition | + | 0.5359 | 53.59% |
| CYP2D6 inhibition | - | 0.9262 | 92.62% |
| CYP1A2 inhibition | + | 0.5892 | 58.92% |
| CYP2C8 inhibition | + | 0.5479 | 54.79% |
| CYP inhibitory promiscuity | - | 0.8513 | 85.13% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Non-required | 0.6438 | 64.38% |
| Eye corrosion | - | 0.9507 | 95.07% |
| Eye irritation | - | 0.8932 | 89.32% |
| Skin irritation | - | 0.5822 | 58.22% |
| Skin corrosion | - | 0.9593 | 95.93% |
| Ames mutagenesis | - | 0.6754 | 67.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6164 | 61.64% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | + | 0.5700 | 57.00% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.6537 | 65.37% |
| Acute Oral Toxicity (c) | III | 0.7239 | 72.39% |
| Estrogen receptor binding | + | 0.6985 | 69.85% |
| Androgen receptor binding | + | 0.6439 | 64.39% |
| Thyroid receptor binding | + | 0.5888 | 58.88% |
| Glucocorticoid receptor binding | + | 0.7812 | 78.12% |
| Aromatase binding | + | 0.5745 | 57.45% |
| PPAR gamma | - | 0.4903 | 49.03% |
| Honey bee toxicity | - | 0.7400 | 74.00% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9930 | 99.30% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.24% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.60% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.49% | 91.11% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 94.23% | 89.05% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.82% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.89% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.69% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.90% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.43% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.39% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.63% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.45% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.20% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.76% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.60% | 95.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.52% | 93.04% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.43% | 97.28% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.80% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.56% | 97.50% |
| CHEMBL5028 | O14672 | ADAM10 | 80.12% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73172670 |
| LOTUS | LTS0227336 |
| wikiData | Q104976485 |