[(1R,5R,6R,10S)-7-formyl-5-[(2S)-6-methylhept-5-en-2-yl]-2-methylidene-10-bicyclo[4.3.1]dec-7-enyl] acetate
| Internal ID | db008080-f021-4b07-b4b7-1970b0ca90a1 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | [(1R,5R,6R,10S)-7-formyl-5-[(2S)-6-methylhept-5-en-2-yl]-2-methylidene-10-bicyclo[4.3.1]dec-7-enyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O3/c1-14(2)7-6-8-15(3)19-11-9-16(4)20-12-10-18(13-23)21(19)22(20)25-17(5)24/h7,10,13,15,19-22H,4,6,8-9,11-12H2,1-3,5H3/t15-,19+,20+,21-,22-/m0/s1 |
| InChI Key | SBNUGTOVRAJHEA-MCBQPRCJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H32O3 |
| Molecular Weight | 344.50 g/mol |
| Exact Mass | 344.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.03 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(1R,5R,6R,10S)-7-formyl-5-[(2S)-6-methylhept-5-en-2-yl]-2-methylidene-10-bicyclo[4.3.1]dec-7-enyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/27ceebb0-840c-11ee-b8a9-497cffc0d862.jpg "2D Structure of [(1R,5R,6R,10S)-7-formyl-5-[(2S)-6-methylhept-5-en-2-yl]-2-methylidene-10-bicyclo[4.3.1]dec-7-enyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | + | 0.7507 | 75.07% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7203 | 72.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8270 | 82.70% |
| OATP1B3 inhibitior | + | 0.8871 | 88.71% |
| MATE1 inhibitior | - | 0.5800 | 58.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.7259 | 72.59% |
| P-glycoprotein inhibitior | + | 0.6084 | 60.84% |
| P-glycoprotein substrate | - | 0.6396 | 63.96% |
| CYP3A4 substrate | + | 0.6060 | 60.60% |
| CYP2C9 substrate | - | 0.5939 | 59.39% |
| CYP2D6 substrate | - | 0.8991 | 89.91% |
| CYP3A4 inhibition | - | 0.8584 | 85.84% |
| CYP2C9 inhibition | - | 0.6120 | 61.20% |
| CYP2C19 inhibition | - | 0.6068 | 60.68% |
| CYP2D6 inhibition | - | 0.9034 | 90.34% |
| CYP1A2 inhibition | - | 0.6380 | 63.80% |
| CYP2C8 inhibition | - | 0.8166 | 81.66% |
| CYP inhibitory promiscuity | - | 0.8334 | 83.34% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8743 | 87.43% |
| Carcinogenicity (trinary) | Non-required | 0.6166 | 61.66% |
| Eye corrosion | - | 0.9422 | 94.22% |
| Eye irritation | - | 0.9316 | 93.16% |
| Skin irritation | - | 0.6467 | 64.67% |
| Skin corrosion | - | 0.9761 | 97.61% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7708 | 77.08% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5035 | 50.35% |
| skin sensitisation | + | 0.5649 | 56.49% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6213 | 62.13% |
| Acute Oral Toxicity (c) | III | 0.7788 | 77.88% |
| Estrogen receptor binding | - | 0.4897 | 48.97% |
| Androgen receptor binding | + | 0.6610 | 66.10% |
| Thyroid receptor binding | + | 0.5469 | 54.69% |
| Glucocorticoid receptor binding | + | 0.7379 | 73.79% |
| Aromatase binding | - | 0.6765 | 67.65% |
| PPAR gamma | - | 0.5271 | 52.71% |
| Honey bee toxicity | - | 0.8199 | 81.99% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7155 | 71.55% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 95.73% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.85% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.33% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.28% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.19% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.91% | 93.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.22% | 94.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.74% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.70% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.73% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.66% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.60% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.08% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.96% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.66% | 96.47% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.38% | 89.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163056768 |
| LOTUS | LTS0187522 |
| wikiData | Q105249565 |