(2S)-2-[2-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]ethyl]-6-methoxy-2-methylchromene-5,8-diol
| Internal ID | e3774354-e094-4cba-ac74-7eb6e774de0e |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans |
| IUPAC Name | (2S)-2-[2-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]ethyl]-6-methoxy-2-methylchromene-5,8-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O4/c1-14-7-6-9-21(3,15(14)2)11-12-22(4)10-8-16-19(24)18(25-5)13-17(23)20(16)26-22/h8,10,13-14,23-24H,2,6-7,9,11-12H2,1,3-5H3/t14-,21-,22-/m1/s1 |
| InChI Key | FRNCPGLIWZENHP-KHIBUBOWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H30O4 |
| Molecular Weight | 358.50 g/mol |
| Exact Mass | 358.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.43 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[2-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]ethyl]-6-methoxy-2-methylchromene-5,8-diol](https://plantaedb.com/storage/docs/compounds/2023/11/2s-2-2-1r3r-13-dimethyl-2-methylidenecyclohexylethyl-6-methoxy-2-methylchromene-58-diol.jpg "2D Structure of (2S)-2-[2-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]ethyl]-6-methoxy-2-methylchromene-5,8-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9774 | 97.74% |
| Caco-2 | + | 0.6851 | 68.51% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5894 | 58.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7824 | 78.24% |
| OATP1B3 inhibitior | + | 0.9027 | 90.27% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6466 | 64.66% |
| P-glycoprotein inhibitior | - | 0.6406 | 64.06% |
| P-glycoprotein substrate | - | 0.5255 | 52.55% |
| CYP3A4 substrate | + | 0.6527 | 65.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3557 | 35.57% |
| CYP3A4 inhibition | - | 0.7635 | 76.35% |
| CYP2C9 inhibition | - | 0.8598 | 85.98% |
| CYP2C19 inhibition | - | 0.6419 | 64.19% |
| CYP2D6 inhibition | - | 0.8954 | 89.54% |
| CYP1A2 inhibition | + | 0.6190 | 61.90% |
| CYP2C8 inhibition | + | 0.6723 | 67.23% |
| CYP inhibitory promiscuity | - | 0.5980 | 59.80% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7423 | 74.23% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.8828 | 88.28% |
| Skin irritation | - | 0.7130 | 71.30% |
| Skin corrosion | - | 0.9454 | 94.54% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8550 | 85.50% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5176 | 51.76% |
| skin sensitisation | - | 0.7927 | 79.27% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.9508 | 95.08% |
| Acute Oral Toxicity (c) | III | 0.4357 | 43.57% |
| Estrogen receptor binding | + | 0.8122 | 81.22% |
| Androgen receptor binding | + | 0.6407 | 64.07% |
| Thyroid receptor binding | + | 0.8118 | 81.18% |
| Glucocorticoid receptor binding | + | 0.7713 | 77.13% |
| Aromatase binding | + | 0.7966 | 79.66% |
| PPAR gamma | + | 0.7132 | 71.32% |
| Honey bee toxicity | - | 0.7933 | 79.33% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6151 | 61.51% |
| Fish aquatic toxicity | + | 0.9883 | 98.83% |
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 | 99.55% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.02% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.70% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.04% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.41% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.94% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.33% | 92.62% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.99% | 89.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.20% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.41% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.29% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.20% | 99.17% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.66% | 99.18% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 84.45% | 94.03% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 84.39% | 95.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.32% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.28% | 90.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.86% | 91.03% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.56% | 92.88% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.46% | 90.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.08% | 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 | 11121902 |
| LOTUS | LTS0097786 |
| wikiData | Q105000289 |