1-[(1S,5E,9R,10R)-6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl]-4-methylpent-3-en-1-one
| Internal ID | 0157aaf3-e5c5-463d-a288-15883a5ff833 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Xeniaphyllane and xenicane diterpenoids |
| IUPAC Name | 1-[(1S,5E,9R,10R)-6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl]-4-methylpent-3-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O/c1-14(2)9-12-19(21)20(5)13-17-16(4)8-6-7-15(3)10-11-18(17)20/h7,9,17-18H,4,6,8,10-13H2,1-3,5H3/b15-7+/t17-,18-,20-/m1/s1 |
| InChI Key | YRSZRXAWRABNPZ-FTQSXLKMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H30O |
| Molecular Weight | 286.50 g/mol |
| Exact Mass | 286.229665576 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 5.63 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 1-[(1S,5E,9R,10R)-6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl]-4-methylpent-3-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/1-1s5e9r10r-610-dimethyl-2-methylidene-10-bicyclo720undec-5-enyl-4-methylpent-3-en-1-one.jpg "2D Structure of 1-[(1S,5E,9R,10R)-6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl]-4-methylpent-3-en-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9930 | 99.30% |
| Caco-2 | + | 0.8483 | 84.83% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.3837 | 38.37% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.9191 | 91.91% |
| OATP1B3 inhibitior | + | 0.8611 | 86.11% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7935 | 79.35% |
| P-glycoprotein inhibitior | - | 0.6993 | 69.93% |
| P-glycoprotein substrate | - | 0.8694 | 86.94% |
| CYP3A4 substrate | + | 0.6216 | 62.16% |
| CYP2C9 substrate | - | 0.8039 | 80.39% |
| CYP2D6 substrate | - | 0.7758 | 77.58% |
| CYP3A4 inhibition | - | 0.8411 | 84.11% |
| CYP2C9 inhibition | - | 0.6331 | 63.31% |
| CYP2C19 inhibition | - | 0.6048 | 60.48% |
| CYP2D6 inhibition | - | 0.9465 | 94.65% |
| CYP1A2 inhibition | + | 0.5402 | 54.02% |
| CYP2C8 inhibition | - | 0.5807 | 58.07% |
| CYP inhibitory promiscuity | - | 0.8173 | 81.73% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Non-required | 0.5365 | 53.65% |
| Eye corrosion | - | 0.8713 | 87.13% |
| Eye irritation | - | 0.7575 | 75.75% |
| Skin irritation | + | 0.6577 | 65.77% |
| Skin corrosion | - | 0.9711 | 97.11% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7363 | 73.63% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | + | 0.8745 | 87.45% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6346 | 63.46% |
| Acute Oral Toxicity (c) | III | 0.8375 | 83.75% |
| Estrogen receptor binding | - | 0.5789 | 57.89% |
| Androgen receptor binding | + | 0.5239 | 52.39% |
| Thyroid receptor binding | - | 0.5835 | 58.35% |
| Glucocorticoid receptor binding | + | 0.6253 | 62.53% |
| Aromatase binding | - | 0.5964 | 59.64% |
| PPAR gamma | + | 0.6067 | 60.67% |
| Honey bee toxicity | - | 0.8446 | 84.46% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9760 | 97.60% |
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 | 96.58% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.59% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.76% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.95% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 90.46% | 91.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.35% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.99% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.72% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.65% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.99% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.17% | 90.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.15% | 93.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.48% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162984241 |
| LOTUS | LTS0246960 |
| wikiData | Q105353055 |