[2-(Furan-3-yl)-7,7,10a-trimethyl-4-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-6-yl] 2-methylbut-2-enoate
| Internal ID | 7b33c6ec-8332-4482-80d7-631eb23f4123 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [2-(furan-3-yl)-7,7,10a-trimethyl-4-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-6-yl] 2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H32O5/c1-6-15(2)22(26)30-20-12-17-18(25(5)10-7-9-24(3,4)21(20)25)13-19(29-23(17)27)16-8-11-28-14-16/h6,8,11-12,14,18-21H,7,9-10,13H2,1-5H3 |
| InChI Key | KNVFODWKKUZNMG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H32O5 |
| Molecular Weight | 412.50 g/mol |
| Exact Mass | 412.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 65.70 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.53 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [2-(Furan-3-yl)-7,7,10a-trimethyl-4-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-6-yl] 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/fb1b19e0-8633-11ee-ba4f-a906eacadac1.jpg "2D Structure of [2-(Furan-3-yl)-7,7,10a-trimethyl-4-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-6-yl] 2-methylbut-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | + | 0.6019 | 60.19% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8287 | 82.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.3521 | 35.21% |
| OATP1B3 inhibitior | - | 0.4910 | 49.10% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9459 | 94.59% |
| P-glycoprotein inhibitior | + | 0.8510 | 85.10% |
| P-glycoprotein substrate | - | 0.6964 | 69.64% |
| CYP3A4 substrate | + | 0.6896 | 68.96% |
| CYP2C9 substrate | - | 0.5989 | 59.89% |
| CYP2D6 substrate | - | 0.8802 | 88.02% |
| CYP3A4 inhibition | + | 0.7290 | 72.90% |
| CYP2C9 inhibition | - | 0.6961 | 69.61% |
| CYP2C19 inhibition | - | 0.7514 | 75.14% |
| CYP2D6 inhibition | - | 0.8872 | 88.72% |
| CYP1A2 inhibition | - | 0.8138 | 81.38% |
| CYP2C8 inhibition | + | 0.4948 | 49.48% |
| CYP inhibitory promiscuity | - | 0.7041 | 70.41% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5261 | 52.61% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9691 | 96.91% |
| Skin irritation | - | 0.6726 | 67.26% |
| Skin corrosion | - | 0.9202 | 92.02% |
| Ames mutagenesis | - | 0.6170 | 61.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9456 | 94.56% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8088 | 80.88% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5505 | 55.05% |
| Acute Oral Toxicity (c) | III | 0.3463 | 34.63% |
| Estrogen receptor binding | + | 0.7583 | 75.83% |
| Androgen receptor binding | + | 0.5987 | 59.87% |
| Thyroid receptor binding | + | 0.6390 | 63.90% |
| Glucocorticoid receptor binding | + | 0.8097 | 80.97% |
| Aromatase binding | + | 0.5851 | 58.51% |
| PPAR gamma | + | 0.7215 | 72.15% |
| Honey bee toxicity | - | 0.7770 | 77.70% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9972 | 99.72% |
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 | 99.11% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.15% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.33% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.78% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.49% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.45% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.99% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.25% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.52% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.41% | 91.49% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.33% | 90.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.77% | 91.07% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.39% | 93.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.09% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.68% | 95.89% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.73% | 81.11% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.49% | 83.00% |
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 | 162901832 |
| LOTUS | LTS0165978 |
| wikiData | Q105143601 |