2,6,13,17-Tetramethyl-9-propan-2-yl-18-oxapentacyclo[15.1.1.02,14.05,13.06,10]nonadec-10-ene-3,19-diol
| Internal ID | eac4f52b-48cf-47fe-9134-2d0f2b9579eb |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | 2,6,13,17-tetramethyl-9-propan-2-yl-18-oxapentacyclo[15.1.1.02,14.05,13.06,10]nonadec-10-ene-3,19-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H40O3/c1-14(2)15-7-10-22(3)16(15)8-11-23(4)17-9-12-24(5)20(27)21(28-24)25(17,6)19(26)13-18(22)23/h8,14-15,17-21,26-27H,7,9-13H2,1-6H3 |
| InChI Key | NLVZPTYDJZNGCY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H40O3 |
| Molecular Weight | 388.60 g/mol |
| Exact Mass | 388.29774513 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.71 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 2,6,13,17-Tetramethyl-9-propan-2-yl-18-oxapentacyclo[15.1.1.02,14.05,13.06,10]nonadec-10-ene-3,19-diol](https://plantaedb.com/storage/docs/compounds/2023/11/74b9ade0-8830-11ee-9add-4fe80e567c56.jpg "2D Structure of 2,6,13,17-Tetramethyl-9-propan-2-yl-18-oxapentacyclo[15.1.1.02,14.05,13.06,10]nonadec-10-ene-3,19-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9926 | 99.26% |
| Caco-2 | + | 0.5390 | 53.90% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5669 | 56.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9340 | 93.40% |
| OATP1B3 inhibitior | + | 0.9687 | 96.87% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.5465 | 54.65% |
| P-glycoprotein inhibitior | - | 0.8032 | 80.32% |
| P-glycoprotein substrate | - | 0.5837 | 58.37% |
| CYP3A4 substrate | + | 0.6071 | 60.71% |
| CYP2C9 substrate | - | 0.8030 | 80.30% |
| CYP2D6 substrate | - | 0.7115 | 71.15% |
| CYP3A4 inhibition | - | 0.8471 | 84.71% |
| CYP2C9 inhibition | - | 0.7263 | 72.63% |
| CYP2C19 inhibition | - | 0.6373 | 63.73% |
| CYP2D6 inhibition | - | 0.9254 | 92.54% |
| CYP1A2 inhibition | - | 0.6703 | 67.03% |
| CYP2C8 inhibition | - | 0.6550 | 65.50% |
| CYP inhibitory promiscuity | - | 0.8266 | 82.66% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.4662 | 46.62% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9544 | 95.44% |
| Skin irritation | - | 0.5404 | 54.04% |
| Skin corrosion | - | 0.9263 | 92.63% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6506 | 65.06% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5074 | 50.74% |
| skin sensitisation | - | 0.7402 | 74.02% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.7471 | 74.71% |
| Acute Oral Toxicity (c) | III | 0.3868 | 38.68% |
| Estrogen receptor binding | + | 0.7596 | 75.96% |
| Androgen receptor binding | + | 0.6760 | 67.60% |
| Thyroid receptor binding | + | 0.6339 | 63.39% |
| Glucocorticoid receptor binding | + | 0.7773 | 77.73% |
| Aromatase binding | + | 0.6128 | 61.28% |
| PPAR gamma | - | 0.5878 | 58.78% |
| Honey bee toxicity | - | 0.7985 | 79.85% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9733 | 97.33% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.49% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.75% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.22% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.54% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.46% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.66% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.95% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.95% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.45% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.34% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.54% | 94.45% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.05% | 91.03% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.69% | 97.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.67% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.62% | 95.56% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.25% | 97.28% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.06% | 96.61% |
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 | 162814249 |
| LOTUS | LTS0145039 |
| wikiData | Q104172621 |