[5-[(1R,6S,9S,10S)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-5-oxopentan-2-yl] acetate
| Internal ID | ff40df4c-940d-40ea-882f-832433707903 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [5-[(1R,6S,9S,10S)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-5-oxopentan-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O4/c1-13-7-10-19(23)14(2)6-9-18-17(13)12-21(18,5)20(24)11-8-15(3)25-16(4)22/h14-15,17-18H,1,6-12H2,2-5H3/t14-,15?,17-,18-,21-/m0/s1 |
| InChI Key | YFANHSXVYPZBKH-KBUSCETASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O4 |
| Molecular Weight | 348.50 g/mol |
| Exact Mass | 348.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 60.40 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 4.27 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [5-[(1R,6S,9S,10S)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-5-oxopentan-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/14298750-865a-11ee-9ded-a5840708abc1.jpg "2D Structure of [5-[(1R,6S,9S,10S)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-5-oxopentan-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9873 | 98.73% |
| Caco-2 | + | 0.5229 | 52.29% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7224 | 72.24% |
| OATP2B1 inhibitior | - | 0.8631 | 86.31% |
| OATP1B1 inhibitior | + | 0.6922 | 69.22% |
| OATP1B3 inhibitior | - | 0.2195 | 21.95% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.5833 | 58.33% |
| P-glycoprotein inhibitior | - | 0.4647 | 46.47% |
| P-glycoprotein substrate | - | 0.6873 | 68.73% |
| CYP3A4 substrate | + | 0.6780 | 67.80% |
| CYP2C9 substrate | - | 0.8017 | 80.17% |
| CYP2D6 substrate | - | 0.8590 | 85.90% |
| CYP3A4 inhibition | - | 0.5157 | 51.57% |
| CYP2C9 inhibition | - | 0.8775 | 87.75% |
| CYP2C19 inhibition | - | 0.8173 | 81.73% |
| CYP2D6 inhibition | - | 0.9425 | 94.25% |
| CYP1A2 inhibition | - | 0.7672 | 76.72% |
| CYP2C8 inhibition | - | 0.7754 | 77.54% |
| CYP inhibitory promiscuity | - | 0.9354 | 93.54% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8243 | 82.43% |
| Carcinogenicity (trinary) | Non-required | 0.6231 | 62.31% |
| Eye corrosion | - | 0.9748 | 97.48% |
| Eye irritation | - | 0.7696 | 76.96% |
| Skin irritation | + | 0.5204 | 52.04% |
| Skin corrosion | - | 0.9739 | 97.39% |
| Ames mutagenesis | - | 0.7454 | 74.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5436 | 54.36% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5043 | 50.43% |
| skin sensitisation | - | 0.5855 | 58.55% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5503 | 55.03% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.5902 | 59.02% |
| Acute Oral Toxicity (c) | III | 0.8299 | 82.99% |
| Estrogen receptor binding | + | 0.6572 | 65.72% |
| Androgen receptor binding | + | 0.5229 | 52.29% |
| Thyroid receptor binding | + | 0.5320 | 53.20% |
| Glucocorticoid receptor binding | + | 0.7585 | 75.85% |
| Aromatase binding | - | 0.5869 | 58.69% |
| PPAR gamma | - | 0.6082 | 60.82% |
| Honey bee toxicity | - | 0.7211 | 72.11% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9970 | 99.70% |
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 | 97.81% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.62% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.88% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.76% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 93.93% | 89.76% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.34% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.15% | 85.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.09% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.32% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.19% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.12% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.30% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.95% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.83% | 93.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.11% | 96.47% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.01% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.01% | 94.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.49% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.26% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 25209929 |
| LOTUS | LTS0060981 |
| wikiData | Q105347466 |