3-[(1R)-2-[(4S,4aR,5S,7R,8aS)-4,7-dihydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-hydroxyethyl]-2H-furan-5-one
| Internal ID | 0ea8add3-2b65-41cf-a49a-58cff0120ed1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 3-[(1R)-2-[(4S,4aR,5S,7R,8aS)-4,7-dihydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-hydroxyethyl]-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O6/c1-11-4-16(24)18-19(2,10-21)7-13(22)8-20(18,3)14(11)6-15(23)12-5-17(25)26-9-12/h5,13,15-16,18,21-24H,4,6-10H2,1-3H3/t13-,15+,16-,18-,19+,20+/m0/s1 |
| InChI Key | GHROEVMKDCVSOK-IKSQAYNDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O6 |
| Molecular Weight | 366.40 g/mol |
| Exact Mass | 366.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | 1.08 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 3-[(1R)-2-[(4S,4aR,5S,7R,8aS)-4,7-dihydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-hydroxyethyl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/9cbf8010-8291-11ee-9276-e71c19422c33.jpg "2D Structure of 3-[(1R)-2-[(4S,4aR,5S,7R,8aS)-4,7-dihydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-hydroxyethyl]-2H-furan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9844 | 98.44% |
| Caco-2 | - | 0.6996 | 69.96% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6874 | 68.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8740 | 87.40% |
| OATP1B3 inhibitior | + | 0.9573 | 95.73% |
| MATE1 inhibitior | - | 0.9212 | 92.12% |
| OCT2 inhibitior | - | 0.8817 | 88.17% |
| BSEP inhibitior | + | 0.6445 | 64.45% |
| P-glycoprotein inhibitior | - | 0.8479 | 84.79% |
| P-glycoprotein substrate | - | 0.5246 | 52.46% |
| CYP3A4 substrate | + | 0.6371 | 63.71% |
| CYP2C9 substrate | - | 0.8071 | 80.71% |
| CYP2D6 substrate | - | 0.9004 | 90.04% |
| CYP3A4 inhibition | - | 0.7139 | 71.39% |
| CYP2C9 inhibition | - | 0.9209 | 92.09% |
| CYP2C19 inhibition | - | 0.8915 | 89.15% |
| CYP2D6 inhibition | - | 0.9544 | 95.44% |
| CYP1A2 inhibition | - | 0.8885 | 88.85% |
| CYP2C8 inhibition | - | 0.7428 | 74.28% |
| CYP inhibitory promiscuity | - | 0.8557 | 85.57% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5039 | 50.39% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9068 | 90.68% |
| Skin irritation | - | 0.5375 | 53.75% |
| Skin corrosion | - | 0.9537 | 95.37% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6032 | 60.32% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8739 | 87.39% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | I | 0.4204 | 42.04% |
| Estrogen receptor binding | + | 0.7639 | 76.39% |
| Androgen receptor binding | + | 0.6110 | 61.10% |
| Thyroid receptor binding | + | 0.5783 | 57.83% |
| Glucocorticoid receptor binding | + | 0.7526 | 75.26% |
| Aromatase binding | + | 0.8007 | 80.07% |
| PPAR gamma | - | 0.6142 | 61.42% |
| Honey bee toxicity | - | 0.7999 | 79.99% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9831 | 98.31% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.56% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.94% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.97% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.45% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.47% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.85% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.70% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.14% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.76% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.25% | 90.17% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 82.50% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.29% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101676676 |
| LOTUS | LTS0264508 |
| wikiData | Q105008695 |