[(1R,5S,7R,8R,10S,11S,14S,15R)-8,11-dihydroxy-1,5-dimethyl-5-[(2S)-oxiran-2-yl]-15-tetracyclo[8.6.0.02,7.011,14]hexadec-2-enyl] acetate
| Internal ID | eeeb361b-d3d3-4fb3-9da2-df46c5723acf |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | [(1R,5S,7R,8R,10S,11S,14S,15R)-8,11-dihydroxy-1,5-dimethyl-5-[(2S)-oxiran-2-yl]-15-tetracyclo[8.6.0.02,7.011,14]hexadec-2-enyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O5/c1-12(23)27-17-10-21(3)14-4-6-20(2,19-11-26-19)9-13(14)16(24)8-18(21)22(25)7-5-15(17)22/h4,13,15-19,24-25H,5-11H2,1-3H3/t13-,15+,16-,17-,18+,19-,20+,21+,22-/m1/s1 |
| InChI Key | DJGOPHAVPKQDCJ-DBXCXYEUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H32O5 |
| Molecular Weight | 376.50 g/mol |
| Exact Mass | 376.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 79.30 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.59 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1R,5S,7R,8R,10S,11S,14S,15R)-8,11-dihydroxy-1,5-dimethyl-5-[(2S)-oxiran-2-yl]-15-tetracyclo[8.6.0.02,7.011,14]hexadec-2-enyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/cf591d60-85b7-11ee-8099-f1aed553ae5d.jpg "2D Structure of [(1R,5S,7R,8R,10S,11S,14S,15R)-8,11-dihydroxy-1,5-dimethyl-5-[(2S)-oxiran-2-yl]-15-tetracyclo[8.6.0.02,7.011,14]hexadec-2-enyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9908 | 99.08% |
| Caco-2 | - | 0.5367 | 53.67% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8125 | 81.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9171 | 91.71% |
| OATP1B3 inhibitior | + | 0.9214 | 92.14% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8068 | 80.68% |
| BSEP inhibitior | + | 0.7410 | 74.10% |
| P-glycoprotein inhibitior | - | 0.6912 | 69.12% |
| P-glycoprotein substrate | - | 0.6267 | 62.67% |
| CYP3A4 substrate | + | 0.7247 | 72.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8606 | 86.06% |
| CYP3A4 inhibition | - | 0.7778 | 77.78% |
| CYP2C9 inhibition | - | 0.7279 | 72.79% |
| CYP2C19 inhibition | - | 0.7852 | 78.52% |
| CYP2D6 inhibition | - | 0.9199 | 91.99% |
| CYP1A2 inhibition | - | 0.6681 | 66.81% |
| CYP2C8 inhibition | + | 0.5087 | 50.87% |
| CYP inhibitory promiscuity | - | 0.8931 | 89.31% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5534 | 55.34% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.9685 | 96.85% |
| Skin irritation | - | 0.6400 | 64.00% |
| Skin corrosion | - | 0.9446 | 94.46% |
| Ames mutagenesis | - | 0.6270 | 62.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4010 | 40.10% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8271 | 82.71% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7100 | 71.00% |
| Acute Oral Toxicity (c) | III | 0.4268 | 42.68% |
| Estrogen receptor binding | + | 0.7753 | 77.53% |
| Androgen receptor binding | + | 0.6222 | 62.22% |
| Thyroid receptor binding | + | 0.5166 | 51.66% |
| Glucocorticoid receptor binding | + | 0.8334 | 83.34% |
| Aromatase binding | + | 0.6136 | 61.36% |
| PPAR gamma | + | 0.5235 | 52.35% |
| Honey bee toxicity | - | 0.7283 | 72.83% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5155 | 51.55% |
| Fish aquatic toxicity | + | 0.9840 | 98.40% |
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 | 97.73% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.23% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.50% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.65% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.90% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.26% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.27% | 85.14% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.91% | 94.08% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.38% | 92.94% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.81% | 96.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.70% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.66% | 91.19% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.34% | 97.28% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.47% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.79% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.49% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.77% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.64% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.26% | 97.79% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.23% | 91.07% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.04% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.03% | 97.21% |
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 | 10595708 |
| LOTUS | LTS0086949 |
| wikiData | Q104982176 |