(2S)-2-hydroxy-3-[2-[(1S,2R)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
| Internal ID | 6a9a8de2-022c-4314-9472-c5fc9f8320fe |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (2S)-2-hydroxy-3-[2-[(1S,2R)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O3/c1-13-7-8-15-16(6-5-10-19(15,2)3)20(13,4)11-9-14-12-17(21)23-18(14)22/h12-13,18,22H,5-11H2,1-4H3/t13-,18+,20+/m1/s1 |
| InChI Key | QSRQARANMBXJAZ-MJWYBRSISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O3 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.51 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (2S)-2-hydroxy-3-[2-[(1S,2R)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/dc55d850-7f1b-11ee-9ae0-e53f7f75dfeb.jpg "2D Structure of (2S)-2-hydroxy-3-[2-[(1S,2R)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | + | 0.6380 | 63.80% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6635 | 66.35% |
| OATP2B1 inhibitior | - | 0.8617 | 86.17% |
| OATP1B1 inhibitior | + | 0.8020 | 80.20% |
| OATP1B3 inhibitior | + | 0.8273 | 82.73% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.5631 | 56.31% |
| P-glycoprotein inhibitior | - | 0.7324 | 73.24% |
| P-glycoprotein substrate | - | 0.7897 | 78.97% |
| CYP3A4 substrate | + | 0.6006 | 60.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8948 | 89.48% |
| CYP3A4 inhibition | - | 0.6911 | 69.11% |
| CYP2C9 inhibition | - | 0.6063 | 60.63% |
| CYP2C19 inhibition | - | 0.5967 | 59.67% |
| CYP2D6 inhibition | - | 0.9367 | 93.67% |
| CYP1A2 inhibition | - | 0.5730 | 57.30% |
| CYP2C8 inhibition | - | 0.8850 | 88.50% |
| CYP inhibitory promiscuity | - | 0.7068 | 70.68% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5531 | 55.31% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.8700 | 87.00% |
| Skin irritation | - | 0.5179 | 51.79% |
| Skin corrosion | - | 0.9348 | 93.48% |
| Ames mutagenesis | - | 0.7564 | 75.64% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7239 | 72.39% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.6103 | 61.03% |
| skin sensitisation | - | 0.6216 | 62.16% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.8773 | 87.73% |
| Acute Oral Toxicity (c) | III | 0.5811 | 58.11% |
| Estrogen receptor binding | + | 0.7799 | 77.99% |
| Androgen receptor binding | + | 0.5382 | 53.82% |
| Thyroid receptor binding | + | 0.7605 | 76.05% |
| Glucocorticoid receptor binding | + | 0.7855 | 78.55% |
| Aromatase binding | + | 0.5566 | 55.66% |
| PPAR gamma | + | 0.6632 | 66.32% |
| Honey bee toxicity | - | 0.8306 | 83.06% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.28% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.18% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.32% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.55% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.97% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.39% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.98% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.42% | 86.33% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.36% | 97.05% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.11% | 86.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.76% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.90% | 95.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.53% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.85% | 94.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.41% | 90.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.34% | 82.69% |
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 | 163016757 |
| LOTUS | LTS0051580 |
| wikiData | Q105227279 |