(2S,3E,5E)-2-[(2R)-5,5-dimethyloxolan-2-yl]-6-methylocta-3,5,7-trien-2-ol
| Internal ID | 47375545-56e5-4e0f-a517-167eb6262595 |
| Taxonomy | Organoheterocyclic compounds > Oxolanes |
| IUPAC Name | (2S,3E,5E)-2-[(2R)-5,5-dimethyloxolan-2-yl]-6-methylocta-3,5,7-trien-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O2/c1-6-12(2)8-7-10-15(5,16)13-9-11-14(3,4)17-13/h6-8,10,13,16H,1,9,11H2,2-5H3/b10-7+,12-8+/t13-,15+/m1/s1 |
| InChI Key | VZBMIEMHBOCITJ-KXFJTMKVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H24O2 |
| Molecular Weight | 236.35 g/mol |
| Exact Mass | 236.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.38 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (2S,3E,5E)-2-[(2R)-5,5-dimethyloxolan-2-yl]-6-methylocta-3,5,7-trien-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/2s3e5e-2-2r-55-dimethyloxolan-2-yl-6-methylocta-357-trien-2-ol.jpg "2D Structure of (2S,3E,5E)-2-[(2R)-5,5-dimethyloxolan-2-yl]-6-methylocta-3,5,7-trien-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9796 | 97.96% |
| Caco-2 | + | 0.7509 | 75.09% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4109 | 41.09% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.9050 | 90.50% |
| OATP1B3 inhibitior | + | 0.9149 | 91.49% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8682 | 86.82% |
| P-glycoprotein inhibitior | - | 0.9500 | 95.00% |
| P-glycoprotein substrate | - | 0.8829 | 88.29% |
| CYP3A4 substrate | + | 0.6087 | 60.87% |
| CYP2C9 substrate | - | 0.7953 | 79.53% |
| CYP2D6 substrate | - | 0.7813 | 78.13% |
| CYP3A4 inhibition | - | 0.7779 | 77.79% |
| CYP2C9 inhibition | - | 0.6945 | 69.45% |
| CYP2C19 inhibition | - | 0.6004 | 60.04% |
| CYP2D6 inhibition | - | 0.9060 | 90.60% |
| CYP1A2 inhibition | - | 0.6276 | 62.76% |
| CYP2C8 inhibition | - | 0.7884 | 78.84% |
| CYP inhibitory promiscuity | - | 0.6859 | 68.59% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7628 | 76.28% |
| Carcinogenicity (trinary) | Non-required | 0.5177 | 51.77% |
| Eye corrosion | - | 0.9034 | 90.34% |
| Eye irritation | - | 0.8028 | 80.28% |
| Skin irritation | + | 0.5884 | 58.84% |
| Skin corrosion | - | 0.8577 | 85.77% |
| Ames mutagenesis | - | 0.6761 | 67.61% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4184 | 41.84% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | + | 0.6985 | 69.85% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6378 | 63.78% |
| Acute Oral Toxicity (c) | III | 0.7153 | 71.53% |
| Estrogen receptor binding | - | 0.6089 | 60.89% |
| Androgen receptor binding | - | 0.7663 | 76.63% |
| Thyroid receptor binding | + | 0.5787 | 57.87% |
| Glucocorticoid receptor binding | - | 0.5946 | 59.46% |
| Aromatase binding | - | 0.6482 | 64.82% |
| PPAR gamma | - | 0.6419 | 64.19% |
| Honey bee toxicity | - | 0.7678 | 76.78% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.6711 | 67.11% |
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 | 96.83% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.61% | 91.11% |
| CHEMBL240 | Q12809 | HERG | 89.10% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.34% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.03% | 92.94% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 86.68% | 91.67% |
| CHEMBL4246 | P42680 | Tyrosine-protein kinase TEC | 86.58% | 82.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.74% | 97.14% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.37% | 96.61% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.81% | 95.38% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 83.01% | 95.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.90% | 91.03% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 82.59% | 99.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.54% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.39% | 97.79% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.85% | 97.93% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.64% | 92.62% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.24% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.94% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.71% | 94.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.69% | 91.07% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 80.15% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.00% | 89.00% |
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 | 162870205 |
| LOTUS | LTS0203739 |
| wikiData | Q105299619 |