(2S)-9-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6-dimethylnon-6-enoic acid
| Internal ID | d836aa74-28b7-4351-b0ba-ea6babcac250 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans |
| IUPAC Name | (2S)-9-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6-dimethylnon-6-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O4/c1-15(7-5-9-16(2)21(24)25)8-6-11-22(4)12-10-18-14-19(23)13-17(3)20(18)26-22/h8,13-14,16,23H,5-7,9-12H2,1-4H3,(H,24,25)/t16-,22+/m0/s1 |
| InChI Key | BYBSVSPLZOCDCC-KSFYIVLOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H32O4 |
| Molecular Weight | 360.50 g/mol |
| Exact Mass | 360.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.40 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (2S)-9-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6-dimethylnon-6-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2s-9-2r-6-hydroxy-28-dimethyl-34-dihydrochromen-2-yl-26-dimethylnon-6-enoic-acid.jpg "2D Structure of (2S)-9-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6-dimethylnon-6-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9852 | 98.52% |
| Caco-2 | + | 0.7053 | 70.53% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7920 | 79.20% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.8303 | 83.03% |
| OATP1B3 inhibitior | + | 0.8286 | 82.86% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8497 | 84.97% |
| P-glycoprotein inhibitior | - | 0.4820 | 48.20% |
| P-glycoprotein substrate | - | 0.6380 | 63.80% |
| CYP3A4 substrate | + | 0.6533 | 65.33% |
| CYP2C9 substrate | - | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.7765 | 77.65% |
| CYP3A4 inhibition | - | 0.6901 | 69.01% |
| CYP2C9 inhibition | - | 0.8486 | 84.86% |
| CYP2C19 inhibition | - | 0.6335 | 63.35% |
| CYP2D6 inhibition | - | 0.8760 | 87.60% |
| CYP1A2 inhibition | + | 0.6310 | 63.10% |
| CYP2C8 inhibition | + | 0.5408 | 54.08% |
| CYP inhibitory promiscuity | - | 0.6923 | 69.23% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.7048 | 70.48% |
| Eye corrosion | - | 0.9940 | 99.40% |
| Eye irritation | - | 0.9045 | 90.45% |
| Skin irritation | - | 0.6603 | 66.03% |
| Skin corrosion | - | 0.9559 | 95.59% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7818 | 78.18% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5726 | 57.26% |
| skin sensitisation | - | 0.7487 | 74.87% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8553 | 85.53% |
| Acute Oral Toxicity (c) | III | 0.5763 | 57.63% |
| Estrogen receptor binding | + | 0.7436 | 74.36% |
| Androgen receptor binding | + | 0.6333 | 63.33% |
| Thyroid receptor binding | + | 0.7094 | 70.94% |
| Glucocorticoid receptor binding | + | 0.6327 | 63.27% |
| Aromatase binding | + | 0.5265 | 52.65% |
| PPAR gamma | + | 0.8179 | 81.79% |
| Honey bee toxicity | - | 0.8791 | 87.91% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9956 | 99.56% |
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 | 98.84% | 91.11% |
| CHEMBL236 | P41143 | Delta opioid receptor | 96.53% | 99.35% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.29% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.77% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.27% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.32% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.49% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.00% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.60% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.73% | 86.33% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.36% | 97.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.62% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.30% | 96.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.13% | 95.89% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.83% | 93.18% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.69% | 98.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.21% | 100.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.85% | 85.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.89% | 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 | 162967658 |
| LOTUS | LTS0007704 |
| wikiData | Q104949127 |