6-Hydroxy-4,15,15-trimethyl-8-methylidenebicyclo[9.3.1]pentadeca-1(14),4-dien-2-one
| Internal ID | 2bdf86c9-b8b8-4d10-a5ff-186bbb6e98d2 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | 6-hydroxy-4,15,15-trimethyl-8-methylidenebicyclo[9.3.1]pentadeca-1(14),4-dien-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H28O2/c1-13-8-9-15-6-5-7-17(19(15,3)4)18(21)12-14(2)11-16(20)10-13/h7,11,15-16,20H,1,5-6,8-10,12H2,2-4H3 |
| InChI Key | JWAJDLYSFBHBSW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H28O2 |
| Molecular Weight | 288.40 g/mol |
| Exact Mass | 288.208930132 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.36 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 6-Hydroxy-4,15,15-trimethyl-8-methylidenebicyclo[9.3.1]pentadeca-1(14),4-dien-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/6-hydroxy-41515-trimethyl-8-methylidenebicyclo931pentadeca-1144-dien-2-one.jpg "2D Structure of 6-Hydroxy-4,15,15-trimethyl-8-methylidenebicyclo[9.3.1]pentadeca-1(14),4-dien-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.8191 | 81.91% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6108 | 61.08% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.8915 | 89.15% |
| OATP1B3 inhibitior | + | 0.9539 | 95.39% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.5494 | 54.94% |
| P-glycoprotein inhibitior | - | 0.8653 | 86.53% |
| P-glycoprotein substrate | - | 0.8164 | 81.64% |
| CYP3A4 substrate | + | 0.6021 | 60.21% |
| CYP2C9 substrate | - | 0.7282 | 72.82% |
| CYP2D6 substrate | - | 0.8664 | 86.64% |
| CYP3A4 inhibition | - | 0.8328 | 83.28% |
| CYP2C9 inhibition | - | 0.7524 | 75.24% |
| CYP2C19 inhibition | - | 0.6328 | 63.28% |
| CYP2D6 inhibition | - | 0.9281 | 92.81% |
| CYP1A2 inhibition | - | 0.7504 | 75.04% |
| CYP2C8 inhibition | - | 0.7915 | 79.15% |
| CYP inhibitory promiscuity | - | 0.9278 | 92.78% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5859 | 58.59% |
| Eye corrosion | - | 0.9722 | 97.22% |
| Eye irritation | - | 0.7671 | 76.71% |
| Skin irritation | + | 0.6876 | 68.76% |
| Skin corrosion | - | 0.9641 | 96.41% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7313 | 73.13% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.6649 | 66.49% |
| skin sensitisation | + | 0.6883 | 68.83% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5341 | 53.41% |
| Acute Oral Toxicity (c) | III | 0.8984 | 89.84% |
| Estrogen receptor binding | - | 0.5652 | 56.52% |
| Androgen receptor binding | - | 0.8209 | 82.09% |
| Thyroid receptor binding | + | 0.5304 | 53.04% |
| Glucocorticoid receptor binding | + | 0.5687 | 56.87% |
| Aromatase binding | + | 0.5200 | 52.00% |
| PPAR gamma | - | 0.5059 | 50.59% |
| Honey bee toxicity | - | 0.8558 | 85.58% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9753 | 97.53% |
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 | 93.45% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.72% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.56% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.29% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.05% | 97.25% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.25% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.59% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.74% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.60% | 92.94% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.14% | 93.03% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.64% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.47% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.37% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.55% | 93.04% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.87% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.42% | 94.75% |
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 | 73111288 |
| LOTUS | LTS0231808 |
| wikiData | Q105136047 |