Pacificin H(rel)
| Internal ID | 4d15f60c-d220-4f4f-8ad5-055aa72da6ac |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | [(1S,2S,4R,5E,9R,10S)-9-(3-hydroperoxy-4-methylpent-4-enyl)-2-hydroxy-2,6,9-trimethyl-4-bicyclo[8.1.0]undec-5-enyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H36O5/c1-14(2)20(27-25)8-10-21(5)9-7-15(3)11-17(26-16(4)23)13-22(6,24)19-12-18(19)21/h11,17-20,24-25H,1,7-10,12-13H2,2-6H3/b15-11+/t17-,18-,19-,20?,21+,22-/m0/s1 |
| InChI Key | FAXDRDJWQDFFGZ-XVDZUCNCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H36O5 |
| Molecular Weight | 380.50 g/mol |
| Exact Mass | 380.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.66 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| CHEBI:66714 |
| Pacificin H |
| CHEMBL479893 |
| Q27135337 |
| [(1S,2S,4R,5E,9R,10S)-9-(3-hydroperoxy-4-methylpent-4-enyl)-2-hydroxy-2,6,9-trimethyl-4-bicyclo[8.1.0]undec-5-enyl] acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9735 | 97.35% |
| Caco-2 | + | 0.5692 | 56.92% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6127 | 61.27% |
| OATP2B1 inhibitior | - | 0.8622 | 86.22% |
| OATP1B1 inhibitior | + | 0.8757 | 87.57% |
| OATP1B3 inhibitior | + | 0.9053 | 90.53% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7847 | 78.47% |
| P-glycoprotein inhibitior | - | 0.5282 | 52.82% |
| P-glycoprotein substrate | - | 0.5060 | 50.60% |
| CYP3A4 substrate | + | 0.6837 | 68.37% |
| CYP2C9 substrate | - | 0.7922 | 79.22% |
| CYP2D6 substrate | - | 0.8716 | 87.16% |
| CYP3A4 inhibition | - | 0.5643 | 56.43% |
| CYP2C9 inhibition | - | 0.7163 | 71.63% |
| CYP2C19 inhibition | - | 0.7051 | 70.51% |
| CYP2D6 inhibition | - | 0.9269 | 92.69% |
| CYP1A2 inhibition | - | 0.6291 | 62.91% |
| CYP2C8 inhibition | - | 0.6356 | 63.56% |
| CYP inhibitory promiscuity | - | 0.9152 | 91.52% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7943 | 79.43% |
| Carcinogenicity (trinary) | Non-required | 0.6296 | 62.96% |
| Eye corrosion | - | 0.9723 | 97.23% |
| Eye irritation | - | 0.9024 | 90.24% |
| Skin irritation | - | 0.5509 | 55.09% |
| Skin corrosion | - | 0.9162 | 91.62% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6595 | 65.95% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5938 | 59.38% |
| skin sensitisation | - | 0.6823 | 68.23% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.4699 | 46.99% |
| Acute Oral Toxicity (c) | III | 0.4659 | 46.59% |
| Estrogen receptor binding | + | 0.7002 | 70.02% |
| Androgen receptor binding | + | 0.5350 | 53.50% |
| Thyroid receptor binding | + | 0.6488 | 64.88% |
| Glucocorticoid receptor binding | + | 0.7715 | 77.15% |
| Aromatase binding | + | 0.6473 | 64.73% |
| PPAR gamma | + | 0.5220 | 52.20% |
| Honey bee toxicity | - | 0.5703 | 57.03% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5845 | 58.45% |
| Fish aquatic toxicity | + | 0.9877 | 98.77% |
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 | 98.26% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.83% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.59% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.18% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.58% | 82.69% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.53% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.85% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.23% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.63% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.27% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.47% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.52% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.38% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.02% | 96.61% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.81% | 97.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.03% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.71% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.22% | 93.03% |
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 | 21574269 |
| LOTUS | LTS0258408 |
| wikiData | Q27135337 |