[(1R,4E,6S,11R)-1-hydroxy-4,15,15-trimethyl-8-methylidene-2,14-dioxo-6-bicyclo[9.3.1]pentadec-4-enyl] acetate
| Internal ID | c3dfba67-bf68-47cd-a498-9b849aa396fc |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | [(1R,4E,6S,11R)-1-hydroxy-4,15,15-trimethyl-8-methylidene-2,14-dioxo-6-bicyclo[9.3.1]pentadec-4-enyl] acetate |
| SMILES (Canonical) | CC1=CC(CC(=C)CCC2CCC(=O)C(C2(C)C)(C(=O)C1)O)OC(=O)C |
| SMILES (Isomeric) | C/C/1=C\[C@H](CC(=C)CC[C@@H]2CCC(=O)[C@](C2(C)C)(C(=O)C1)O)OC(=O)C |
| InChI | InChI=1S/C21H30O5/c1-13-6-7-16-8-9-18(23)21(25,20(16,4)5)19(24)12-14(2)11-17(10-13)26-15(3)22/h11,16-17,25H,1,6-10,12H2,2-5H3/b14-11+/t16-,17+,21-/m1/s1 |
| InChI Key | KAOXFKSKTBAEIB-OBPVYZMISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O5 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.30 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of [(1R,4E,6S,11R)-1-hydroxy-4,15,15-trimethyl-8-methylidene-2,14-dioxo-6-bicyclo[9.3.1]pentadec-4-enyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2cbaaae0-8536-11ee-9f48-2d9646f0e724.jpg "2D Structure of [(1R,4E,6S,11R)-1-hydroxy-4,15,15-trimethyl-8-methylidene-2,14-dioxo-6-bicyclo[9.3.1]pentadec-4-enyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9836 | 98.36% |
| Caco-2 | - | 0.5715 | 57.15% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8575 | 85.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8766 | 87.66% |
| OATP1B3 inhibitior | - | 0.3425 | 34.25% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6071 | 60.71% |
| BSEP inhibitior | - | 0.6082 | 60.82% |
| P-glycoprotein inhibitior | - | 0.7454 | 74.54% |
| P-glycoprotein substrate | - | 0.7572 | 75.72% |
| CYP3A4 substrate | + | 0.6420 | 64.20% |
| CYP2C9 substrate | - | 0.8125 | 81.25% |
| CYP2D6 substrate | - | 0.8834 | 88.34% |
| CYP3A4 inhibition | - | 0.6803 | 68.03% |
| CYP2C9 inhibition | - | 0.7621 | 76.21% |
| CYP2C19 inhibition | - | 0.7212 | 72.12% |
| CYP2D6 inhibition | - | 0.9495 | 94.95% |
| CYP1A2 inhibition | - | 0.5760 | 57.60% |
| CYP2C8 inhibition | - | 0.7253 | 72.53% |
| CYP inhibitory promiscuity | - | 0.9688 | 96.88% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9343 | 93.43% |
| Carcinogenicity (trinary) | Non-required | 0.6230 | 62.30% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9028 | 90.28% |
| Skin irritation | + | 0.5982 | 59.82% |
| Skin corrosion | - | 0.9533 | 95.33% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5501 | 55.01% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6873 | 68.73% |
| skin sensitisation | - | 0.6113 | 61.13% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5606 | 56.06% |
| Acute Oral Toxicity (c) | III | 0.5651 | 56.51% |
| Estrogen receptor binding | + | 0.6684 | 66.84% |
| Androgen receptor binding | - | 0.5239 | 52.39% |
| Thyroid receptor binding | - | 0.5393 | 53.93% |
| Glucocorticoid receptor binding | + | 0.6776 | 67.76% |
| Aromatase binding | + | 0.5313 | 53.13% |
| PPAR gamma | - | 0.5448 | 54.48% |
| Honey bee toxicity | - | 0.8112 | 81.12% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.71% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.76% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.18% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.96% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.37% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.98% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.38% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.34% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.31% | 91.19% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.15% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.50% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.69% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.17% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163040795 |
| LOTUS | LTS0255145 |
| wikiData | Q105137936 |