[(1S,3S,4R,4aS,8S,8aR)-3-hydroxy-3,4,8,8a-tetramethyl-7-oxo-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-1,2,4a,5,6,8-hexahydronaphthalen-1-yl] benzoate
| Internal ID | ed2d5986-da13-4849-bfa6-eb384daa6770 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,3S,4R,4aS,8S,8aR)-3-hydroxy-3,4,8,8a-tetramethyl-7-oxo-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-1,2,4a,5,6,8-hexahydronaphthalen-1-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H32O6/c1-17-20(28)10-11-21-25(2,13-12-18-14-23(29)32-16-18)26(3,31)15-22(27(17,21)4)33-24(30)19-8-6-5-7-9-19/h5-9,12-14,17,21-22,31H,10-11,15-16H2,1-4H3/b13-12+/t17-,21-,22+,25-,26+,27+/m1/s1 |
| InChI Key | TVADLYMQFJGHHL-VBHFJIQMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H32O6 |
| Molecular Weight | 452.50 g/mol |
| Exact Mass | 452.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.03 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [(1S,3S,4R,4aS,8S,8aR)-3-hydroxy-3,4,8,8a-tetramethyl-7-oxo-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-1,2,4a,5,6,8-hexahydronaphthalen-1-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/94f22180-8640-11ee-8e1d-affbd25c92c0.jpg "2D Structure of [(1S,3S,4R,4aS,8S,8aR)-3-hydroxy-3,4,8,8a-tetramethyl-7-oxo-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-1,2,4a,5,6,8-hexahydronaphthalen-1-yl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9916 | 99.16% |
| Caco-2 | - | 0.6066 | 60.66% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7565 | 75.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8911 | 89.11% |
| OATP1B3 inhibitior | + | 0.9111 | 91.11% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6271 | 62.71% |
| BSEP inhibitior | + | 0.9732 | 97.32% |
| P-glycoprotein inhibitior | + | 0.8308 | 83.08% |
| P-glycoprotein substrate | - | 0.5774 | 57.74% |
| CYP3A4 substrate | + | 0.6832 | 68.32% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9110 | 91.10% |
| CYP3A4 inhibition | - | 0.6266 | 62.66% |
| CYP2C9 inhibition | - | 0.7005 | 70.05% |
| CYP2C19 inhibition | - | 0.7880 | 78.80% |
| CYP2D6 inhibition | - | 0.9099 | 90.99% |
| CYP1A2 inhibition | + | 0.5861 | 58.61% |
| CYP2C8 inhibition | + | 0.6891 | 68.91% |
| CYP inhibitory promiscuity | - | 0.8270 | 82.70% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5083 | 50.83% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.9374 | 93.74% |
| Skin irritation | + | 0.5239 | 52.39% |
| Skin corrosion | - | 0.9281 | 92.81% |
| Ames mutagenesis | - | 0.6570 | 65.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7339 | 73.39% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8567 | 85.67% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7246 | 72.46% |
| Acute Oral Toxicity (c) | I | 0.3771 | 37.71% |
| Estrogen receptor binding | + | 0.8232 | 82.32% |
| Androgen receptor binding | + | 0.7350 | 73.50% |
| Thyroid receptor binding | + | 0.6944 | 69.44% |
| Glucocorticoid receptor binding | + | 0.8672 | 86.72% |
| Aromatase binding | + | 0.7835 | 78.35% |
| PPAR gamma | + | 0.5566 | 55.66% |
| Honey bee toxicity | - | 0.8477 | 84.77% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9919 | 99.19% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.02% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.28% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.92% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.22% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.78% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.68% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.84% | 97.09% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 88.02% | 83.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.01% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.80% | 89.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 85.90% | 92.97% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.85% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.72% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 81.68% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.43% | 90.17% |
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 | 14138208 |
| LOTUS | LTS0261603 |
| wikiData | Q105265148 |