[1-(6,10-Dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl)-4-hydroxy-4-methylpentan-3-yl] acetate
| Internal ID | fe49e886-4171-4d18-8af3-c4b42e40f7a2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Xeniaphyllane and xenicane diterpenoids |
| IUPAC Name | [1-(6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl)-4-hydroxy-4-methylpentan-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H36O3/c1-15-8-7-9-16(2)18-14-22(6,19(18)11-10-15)13-12-20(21(4,5)24)25-17(3)23/h8,18-20,24H,2,7,9-14H2,1,3-6H3 |
| InChI Key | JCBAZHGUSUVXEZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H36O3 |
| Molecular Weight | 348.50 g/mol |
| Exact Mass | 348.26644501 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 5.19 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [1-(6,10-Dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl)-4-hydroxy-4-methylpentan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/3ff03350-868c-11ee-be4b-398034e041d9.jpg "2D Structure of [1-(6,10-Dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl)-4-hydroxy-4-methylpentan-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9876 | 98.76% |
| Caco-2 | + | 0.5877 | 58.77% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6753 | 67.53% |
| OATP2B1 inhibitior | - | 0.8643 | 86.43% |
| OATP1B1 inhibitior | + | 0.9303 | 93.03% |
| OATP1B3 inhibitior | + | 0.8868 | 88.68% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8343 | 83.43% |
| P-glycoprotein inhibitior | - | 0.5524 | 55.24% |
| P-glycoprotein substrate | - | 0.6770 | 67.70% |
| CYP3A4 substrate | + | 0.6682 | 66.82% |
| CYP2C9 substrate | - | 0.7912 | 79.12% |
| CYP2D6 substrate | - | 0.8744 | 87.44% |
| CYP3A4 inhibition | - | 0.5680 | 56.80% |
| CYP2C9 inhibition | + | 0.5140 | 51.40% |
| CYP2C19 inhibition | - | 0.5629 | 56.29% |
| CYP2D6 inhibition | - | 0.9286 | 92.86% |
| CYP1A2 inhibition | - | 0.6382 | 63.82% |
| CYP2C8 inhibition | + | 0.5260 | 52.60% |
| CYP inhibitory promiscuity | - | 0.8574 | 85.74% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.5920 | 59.20% |
| Eye corrosion | - | 0.9464 | 94.64% |
| Eye irritation | - | 0.9215 | 92.15% |
| Skin irritation | - | 0.5494 | 54.94% |
| Skin corrosion | - | 0.9739 | 97.39% |
| Ames mutagenesis | - | 0.7370 | 73.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4228 | 42.28% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | + | 0.6876 | 68.76% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.6164 | 61.64% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.5948 | 59.48% |
| Acute Oral Toxicity (c) | III | 0.6538 | 65.38% |
| Estrogen receptor binding | + | 0.7018 | 70.18% |
| Androgen receptor binding | + | 0.5356 | 53.56% |
| Thyroid receptor binding | + | 0.6129 | 61.29% |
| Glucocorticoid receptor binding | + | 0.8688 | 86.88% |
| Aromatase binding | + | 0.6052 | 60.52% |
| PPAR gamma | + | 0.5376 | 53.76% |
| Honey bee toxicity | - | 0.8238 | 82.38% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9909 | 99.09% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.60% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.55% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.34% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.40% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.36% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.72% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.43% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.36% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.31% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.52% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.96% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.74% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.77% | 100.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.72% | 90.93% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.36% | 85.14% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.79% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.56% | 94.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.49% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.02% | 97.21% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.68% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73799055 |
| LOTUS | LTS0170659 |
| wikiData | Q105124697 |