5-(5-Hydroxy-10-methyl-2,6-dimethylidene-10-bicyclo[7.2.0]undecanyl)-2-methylpentane-2,3-diol
| Internal ID | 2ce41f22-9b0c-429b-9e6e-4718b50ab826 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Xeniaphyllane and xenicane diterpenoids |
| IUPAC Name | 5-(5-hydroxy-10-methyl-2,6-dimethylidene-10-bicyclo[7.2.0]undecanyl)-2-methylpentane-2,3-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H34O3/c1-13-7-9-17(21)14(2)6-8-16-15(13)12-20(16,5)11-10-18(22)19(3,4)23/h15-18,21-23H,1-2,6-12H2,3-5H3 |
| InChI Key | UYPCNUXCLOSNDG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O3 |
| Molecular Weight | 322.50 g/mol |
| Exact Mass | 322.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.59 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 5-(5-Hydroxy-10-methyl-2,6-dimethylidene-10-bicyclo[7.2.0]undecanyl)-2-methylpentane-2,3-diol](https://plantaedb.com/storage/docs/compounds/2023/11/5-5-hydroxy-10-methyl-26-dimethylidene-10-bicyclo720undecanyl-2-methylpentane-23-diol.jpg "2D Structure of 5-(5-Hydroxy-10-methyl-2,6-dimethylidene-10-bicyclo[7.2.0]undecanyl)-2-methylpentane-2,3-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9863 | 98.63% |
| Caco-2 | + | 0.5539 | 55.39% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5838 | 58.38% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.9074 | 90.74% |
| OATP1B3 inhibitior | + | 0.9611 | 96.11% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.5715 | 57.15% |
| P-glycoprotein inhibitior | - | 0.8263 | 82.63% |
| P-glycoprotein substrate | - | 0.6957 | 69.57% |
| CYP3A4 substrate | + | 0.5958 | 59.58% |
| CYP2C9 substrate | - | 0.5858 | 58.58% |
| CYP2D6 substrate | - | 0.7545 | 75.45% |
| CYP3A4 inhibition | - | 0.5267 | 52.67% |
| CYP2C9 inhibition | - | 0.7914 | 79.14% |
| CYP2C19 inhibition | - | 0.6510 | 65.10% |
| CYP2D6 inhibition | - | 0.9327 | 93.27% |
| CYP1A2 inhibition | - | 0.7903 | 79.03% |
| CYP2C8 inhibition | - | 0.7074 | 70.74% |
| CYP inhibitory promiscuity | - | 0.9004 | 90.04% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6821 | 68.21% |
| Eye corrosion | - | 0.9811 | 98.11% |
| Eye irritation | - | 0.8904 | 89.04% |
| Skin irritation | + | 0.4935 | 49.35% |
| Skin corrosion | - | 0.9374 | 93.74% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6559 | 65.59% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | + | 0.4839 | 48.39% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8101 | 81.01% |
| Acute Oral Toxicity (c) | III | 0.6438 | 64.38% |
| Estrogen receptor binding | + | 0.8052 | 80.52% |
| Androgen receptor binding | - | 0.4939 | 49.39% |
| Thyroid receptor binding | + | 0.7154 | 71.54% |
| Glucocorticoid receptor binding | + | 0.7656 | 76.56% |
| Aromatase binding | + | 0.5710 | 57.10% |
| PPAR gamma | - | 0.6596 | 65.96% |
| Honey bee toxicity | - | 0.8425 | 84.25% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9792 | 97.92% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.05% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.37% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.97% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.87% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.59% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.42% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.10% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.49% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.48% | 96.61% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 85.27% | 94.78% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.98% | 92.88% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.82% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.78% | 95.89% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 83.41% | 99.43% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.70% | 97.79% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.39% | 91.03% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.41% | 93.18% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.51% | 96.47% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.36% | 92.94% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.25% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.20% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73657401 |
| LOTUS | LTS0119749 |
| wikiData | Q105281772 |