[(3S)-5-[(1S,2R,5Z,9S,10S)-9-hydroxy-2,5,9-trimethyl-2-bicyclo[8.1.0]undec-5-enyl]-2-methylpent-1-en-3-yl] acetate
| Internal ID | 90fba1e8-e2f8-4f54-a668-bbfed568c6f3 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | [(3S)-5-[(1S,2R,5Z,9S,10S)-9-hydroxy-2,5,9-trimethyl-2-bicyclo[8.1.0]undec-5-enyl]-2-methylpent-1-en-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H36O3/c1-15(2)20(25-17(4)23)10-13-21(5)12-9-16(3)8-7-11-22(6,24)19-14-18(19)21/h8,18-20,24H,1,7,9-14H2,2-6H3/b16-8-/t18-,19-,20-,21+,22-/m0/s1 |
| InChI Key | SUYQVSKRMISAPC-HZNFMGNKSA-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 | 5.00 |
| Atomic LogP (AlogP) | 5.19 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(3S)-5-[(1S,2R,5Z,9S,10S)-9-hydroxy-2,5,9-trimethyl-2-bicyclo[8.1.0]undec-5-enyl]-2-methylpent-1-en-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/6adf7a50-8666-11ee-8f1a-4b1426562df0.jpg "2D Structure of [(3S)-5-[(1S,2R,5Z,9S,10S)-9-hydroxy-2,5,9-trimethyl-2-bicyclo[8.1.0]undec-5-enyl]-2-methylpent-1-en-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | + | 0.6794 | 67.94% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7062 | 70.62% |
| OATP2B1 inhibitior | - | 0.8641 | 86.41% |
| OATP1B1 inhibitior | + | 0.9206 | 92.06% |
| OATP1B3 inhibitior | + | 0.9517 | 95.17% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.6671 | 66.71% |
| P-glycoprotein inhibitior | - | 0.5315 | 53.15% |
| P-glycoprotein substrate | - | 0.6102 | 61.02% |
| CYP3A4 substrate | + | 0.6715 | 67.15% |
| CYP2C9 substrate | - | 0.7912 | 79.12% |
| CYP2D6 substrate | - | 0.8744 | 87.44% |
| CYP3A4 inhibition | - | 0.6350 | 63.50% |
| CYP2C9 inhibition | - | 0.6571 | 65.71% |
| CYP2C19 inhibition | - | 0.6677 | 66.77% |
| CYP2D6 inhibition | - | 0.9408 | 94.08% |
| CYP1A2 inhibition | - | 0.6726 | 67.26% |
| CYP2C8 inhibition | - | 0.5808 | 58.08% |
| CYP inhibitory promiscuity | - | 0.9200 | 92.00% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9243 | 92.43% |
| Carcinogenicity (trinary) | Non-required | 0.6183 | 61.83% |
| Eye corrosion | - | 0.9734 | 97.34% |
| Eye irritation | - | 0.8152 | 81.52% |
| Skin irritation | + | 0.5137 | 51.37% |
| Skin corrosion | - | 0.9608 | 96.08% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6787 | 67.87% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6227 | 62.27% |
| skin sensitisation | + | 0.5433 | 54.33% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.5543 | 55.43% |
| Acute Oral Toxicity (c) | III | 0.7347 | 73.47% |
| Estrogen receptor binding | + | 0.5995 | 59.95% |
| Androgen receptor binding | - | 0.5421 | 54.21% |
| Thyroid receptor binding | + | 0.6352 | 63.52% |
| Glucocorticoid receptor binding | + | 0.8084 | 80.84% |
| Aromatase binding | + | 0.6537 | 65.37% |
| PPAR gamma | + | 0.6392 | 63.92% |
| Honey bee toxicity | - | 0.6280 | 62.80% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6345 | 63.45% |
| Fish aquatic toxicity | + | 0.9834 | 98.34% |
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 | 98.28% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.34% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.66% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.65% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.86% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.77% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.44% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.84% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.63% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.13% | 97.21% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.90% | 82.69% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.49% | 96.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.94% | 95.89% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.63% | 94.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.50% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.09% | 97.50% |
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 | 163004805 |
| LOTUS | LTS0253096 |
| wikiData | Q105261692 |