2-[(1R,3S)-1,3-Dimethyl-2-methylenecyclopentyl]-5-methylphenol
| Internal ID | fe68f4ac-f687-4289-97a3-738fb30b6b40 |
| Taxonomy | Benzenoids > Phenols > Cresols > Meta cresols |
| IUPAC Name | 2-[(1R,3S)-1,3-dimethyl-2-methylidenecyclopentyl]-5-methylphenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O/c1-10-5-6-13(14(16)9-10)15(4)8-7-11(2)12(15)3/h5-6,9,11,16H,3,7-8H2,1-2,4H3/t11-,15+/m0/s1 |
| InChI Key | MGFYGXNKBXOQOU-XHDPSFHLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H20O |
| Molecular Weight | 216.32 g/mol |
| Exact Mass | 216.151415257 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.94 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 62003-49-0 |
| 2-[(1R,3S)-1,3-Dimethyl-2-methylenecyclopentyl]-5-methylphenol |
![2D Structure of 2-[(1R,3S)-1,3-Dimethyl-2-methylenecyclopentyl]-5-methylphenol](https://plantaedb.com/storage/docs/compounds/2023/11/2-1r3s-13-dimethyl-2-methylenecyclopentyl-5-methylphenol.jpg "2D Structure of 2-[(1R,3S)-1,3-Dimethyl-2-methylenecyclopentyl]-5-methylphenol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9949 | 99.49% |
| Caco-2 | + | 0.6939 | 69.39% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5406 | 54.06% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.8816 | 88.16% |
| OATP1B3 inhibitior | + | 0.8951 | 89.51% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.6329 | 63.29% |
| P-glycoprotein inhibitior | - | 0.9647 | 96.47% |
| P-glycoprotein substrate | - | 0.8667 | 86.67% |
| CYP3A4 substrate | - | 0.5085 | 50.85% |
| CYP2C9 substrate | - | 0.5774 | 57.74% |
| CYP2D6 substrate | + | 0.3461 | 34.61% |
| CYP3A4 inhibition | - | 0.7546 | 75.46% |
| CYP2C9 inhibition | - | 0.6232 | 62.32% |
| CYP2C19 inhibition | + | 0.5606 | 56.06% |
| CYP2D6 inhibition | - | 0.8838 | 88.38% |
| CYP1A2 inhibition | + | 0.7506 | 75.06% |
| CYP2C8 inhibition | - | 0.7449 | 74.49% |
| CYP inhibitory promiscuity | + | 0.7073 | 70.73% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7228 | 72.28% |
| Carcinogenicity (trinary) | Non-required | 0.5463 | 54.63% |
| Eye corrosion | - | 0.9184 | 91.84% |
| Eye irritation | + | 0.6332 | 63.32% |
| Skin irritation | + | 0.5797 | 57.97% |
| Skin corrosion | - | 0.7771 | 77.71% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6399 | 63.99% |
| skin sensitisation | + | 0.5776 | 57.76% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7492 | 74.92% |
| Acute Oral Toxicity (c) | III | 0.7537 | 75.37% |
| Estrogen receptor binding | - | 0.6897 | 68.97% |
| Androgen receptor binding | + | 0.5522 | 55.22% |
| Thyroid receptor binding | - | 0.6544 | 65.44% |
| Glucocorticoid receptor binding | - | 0.7803 | 78.03% |
| Aromatase binding | - | 0.7867 | 78.67% |
| PPAR gamma | - | 0.7344 | 73.44% |
| Honey bee toxicity | - | 0.9301 | 93.01% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9960 | 99.60% |
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 | 97.28% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.22% | 91.49% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.82% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.78% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.73% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.21% | 93.40% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.66% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.27% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.02% | 95.89% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.68% | 86.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.94% | 97.09% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.37% | 93.18% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.92% | 89.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.69% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.35% | 94.62% |
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 | 10965943 |
| LOTUS | LTS0258750 |
| wikiData | Q105163286 |