(2S)-2-hydroxy-3-[(1R,3E,7E)-1-hydroxy-4-(hydroxymethyl)-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2H-furan-5-one
| Internal ID | a3c8090c-a080-4bd5-8068-c467afe78d41 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (2S)-2-hydroxy-3-[(1R,3E,7E)-1-hydroxy-4-(hydroxymethyl)-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H38O5/c1-17(10-12-21-18(2)8-6-14-25(21,3)4)7-5-9-19(16-26)11-13-22(27)20-15-23(28)30-24(20)29/h7,11,15,22,24,26-27,29H,5-6,8-10,12-14,16H2,1-4H3/b17-7+,19-11+/t22-,24+/m1/s1 |
| InChI Key | KSNNYMFBQQASJN-JYZFNGOFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H38O5 |
| Molecular Weight | 418.60 g/mol |
| Exact Mass | 418.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.49 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of (2S)-2-hydroxy-3-[(1R,3E,7E)-1-hydroxy-4-(hydroxymethyl)-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/f9016410-818a-11ee-bab7-c7e2b5598149.jpg "2D Structure of (2S)-2-hydroxy-3-[(1R,3E,7E)-1-hydroxy-4-(hydroxymethyl)-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2H-furan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9444 | 94.44% |
| Caco-2 | - | 0.6151 | 61.51% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7913 | 79.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7803 | 78.03% |
| OATP1B3 inhibitior | + | 0.9236 | 92.36% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5292 | 52.92% |
| BSEP inhibitior | + | 0.8358 | 83.58% |
| P-glycoprotein inhibitior | - | 0.5163 | 51.63% |
| P-glycoprotein substrate | - | 0.5831 | 58.31% |
| CYP3A4 substrate | + | 0.6826 | 68.26% |
| CYP2C9 substrate | - | 0.6020 | 60.20% |
| CYP2D6 substrate | - | 0.8871 | 88.71% |
| CYP3A4 inhibition | - | 0.7513 | 75.13% |
| CYP2C9 inhibition | - | 0.7797 | 77.97% |
| CYP2C19 inhibition | - | 0.8698 | 86.98% |
| CYP2D6 inhibition | - | 0.9367 | 93.67% |
| CYP1A2 inhibition | - | 0.8692 | 86.92% |
| CYP2C8 inhibition | - | 0.6037 | 60.37% |
| CYP inhibitory promiscuity | - | 0.8391 | 83.91% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9528 | 95.28% |
| Carcinogenicity (trinary) | Non-required | 0.6374 | 63.74% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.8907 | 89.07% |
| Skin irritation | - | 0.5769 | 57.69% |
| Skin corrosion | - | 0.9551 | 95.51% |
| Ames mutagenesis | - | 0.6564 | 65.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4319 | 43.19% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8282 | 82.82% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7092 | 70.92% |
| Acute Oral Toxicity (c) | III | 0.5077 | 50.77% |
| Estrogen receptor binding | - | 0.5167 | 51.67% |
| Androgen receptor binding | + | 0.5639 | 56.39% |
| Thyroid receptor binding | + | 0.6108 | 61.08% |
| Glucocorticoid receptor binding | + | 0.6314 | 63.14% |
| Aromatase binding | + | 0.5193 | 51.93% |
| PPAR gamma | + | 0.6712 | 67.12% |
| Honey bee toxicity | - | 0.7252 | 72.52% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9600 | 96.00% |
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 | 98.69% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.75% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.41% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.30% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.08% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.03% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.50% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.85% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.59% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.48% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.04% | 94.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.81% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.00% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.91% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.11% | 95.89% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.64% | 89.63% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.32% | 86.33% |
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 | 162869666 |
| LOTUS | LTS0033943 |
| wikiData | Q105145514 |