17-Hydroxy-3,7,11-trimethylbicyclo[12.2.2]octadeca-3,7,11,14(18)-tetraen-15-one
| Internal ID | 881c444b-f2ee-4261-8526-9359828cb709 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 17-hydroxy-3,7,11-trimethylbicyclo[12.2.2]octadeca-3,7,11,14(18)-tetraen-15-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H30O2/c1-15-6-4-8-16(2)10-11-18-13-21(23)19(14-20(18)22)12-17(3)9-5-7-15/h6,9-10,13,19,21,23H,4-5,7-8,11-12,14H2,1-3H3 |
| InChI Key | DFVHKIYTXPDJJK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O2 |
| Molecular Weight | 314.50 g/mol |
| Exact Mass | 314.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 5.06 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 17-Hydroxy-3,7,11-trimethylbicyclo[12.2.2]octadeca-3,7,11,14(18)-tetraen-15-one](https://plantaedb.com/storage/docs/compounds/2023/11/17-hydroxy-3711-trimethylbicyclo1222octadeca-37111418-tetraen-15-one.jpg "2D Structure of 17-Hydroxy-3,7,11-trimethylbicyclo[12.2.2]octadeca-3,7,11,14(18)-tetraen-15-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.7351 | 73.51% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7055 | 70.55% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.9488 | 94.88% |
| OATP1B3 inhibitior | + | 0.9593 | 95.93% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8681 | 86.81% |
| P-glycoprotein inhibitior | - | 0.6651 | 66.51% |
| P-glycoprotein substrate | - | 0.9031 | 90.31% |
| CYP3A4 substrate | + | 0.5075 | 50.75% |
| CYP2C9 substrate | - | 0.7477 | 74.77% |
| CYP2D6 substrate | - | 0.8574 | 85.74% |
| CYP3A4 inhibition | - | 0.7664 | 76.64% |
| CYP2C9 inhibition | - | 0.8270 | 82.70% |
| CYP2C19 inhibition | - | 0.7846 | 78.46% |
| CYP2D6 inhibition | - | 0.9090 | 90.90% |
| CYP1A2 inhibition | - | 0.6791 | 67.91% |
| CYP2C8 inhibition | - | 0.9182 | 91.82% |
| CYP inhibitory promiscuity | - | 0.9343 | 93.43% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5676 | 56.76% |
| Eye corrosion | - | 0.9173 | 91.73% |
| Eye irritation | - | 0.9568 | 95.68% |
| Skin irritation | + | 0.6117 | 61.17% |
| Skin corrosion | - | 0.9706 | 97.06% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4177 | 41.77% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.6232 | 62.32% |
| skin sensitisation | + | 0.6822 | 68.22% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6549 | 65.49% |
| Acute Oral Toxicity (c) | III | 0.7186 | 71.86% |
| Estrogen receptor binding | - | 0.6519 | 65.19% |
| Androgen receptor binding | - | 0.6832 | 68.32% |
| Thyroid receptor binding | + | 0.5131 | 51.31% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.7228 | 72.28% |
| PPAR gamma | + | 0.5732 | 57.32% |
| Honey bee toxicity | - | 0.8479 | 84.79% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9579 | 95.79% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.75% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.72% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.18% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.32% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.11% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.51% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.30% | 97.25% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.06% | 86.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
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| PubChem | 74000352 |
| LOTUS | LTS0119070 |
| wikiData | Q104978347 |