(3S,3aR,9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a-dihydrofuro[3,2-g]isochromene-2,9-dione
| Internal ID | 852940fc-1e3f-4fac-9fcf-7b0249f025a2 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (3S,3aR,9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a-dihydrofuro[3,2-g]isochromene-2,9-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H24O5/c1-4-6-7-9-17(22)18-16-11-13-10-14(8-5-2)25-12-15(13)19(23)21(16,3)26-20(18)24/h5,8,10-12,16,18H,4,6-7,9H2,1-3H3/b8-5+/t16-,18+,21-/m1/s1 |
| InChI Key | GFSMXLMQRWMHON-RVEJDSBJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H24O5 |
| Molecular Weight | 356.40 g/mol |
| Exact Mass | 356.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.57 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (3S,3aR,9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a-dihydrofuro[3,2-g]isochromene-2,9-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3s3ar9ar-3-hexanoyl-9a-methyl-6-e-prop-1-enyl-33a-dihydrofuro32-gisochromene-29-dione.jpg "2D Structure of (3S,3aR,9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a-dihydrofuro[3,2-g]isochromene-2,9-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | + | 0.6747 | 67.47% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7277 | 72.77% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7161 | 71.61% |
| OATP1B3 inhibitior | + | 0.9541 | 95.41% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.7635 | 76.35% |
| P-glycoprotein inhibitior | + | 0.6291 | 62.91% |
| P-glycoprotein substrate | + | 0.5190 | 51.90% |
| CYP3A4 substrate | + | 0.6312 | 63.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8795 | 87.95% |
| CYP3A4 inhibition | + | 0.5051 | 50.51% |
| CYP2C9 inhibition | - | 0.9114 | 91.14% |
| CYP2C19 inhibition | - | 0.8922 | 89.22% |
| CYP2D6 inhibition | - | 0.9336 | 93.36% |
| CYP1A2 inhibition | - | 0.7255 | 72.55% |
| CYP2C8 inhibition | + | 0.5170 | 51.70% |
| CYP inhibitory promiscuity | - | 0.7766 | 77.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.4043 | 40.43% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9710 | 97.10% |
| Skin irritation | + | 0.5972 | 59.72% |
| Skin corrosion | - | 0.8097 | 80.97% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8024 | 80.24% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5449 | 54.49% |
| skin sensitisation | - | 0.8234 | 82.34% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5770 | 57.70% |
| Acute Oral Toxicity (c) | III | 0.5965 | 59.65% |
| Estrogen receptor binding | + | 0.6002 | 60.02% |
| Androgen receptor binding | + | 0.5843 | 58.43% |
| Thyroid receptor binding | - | 0.6638 | 66.38% |
| Glucocorticoid receptor binding | + | 0.7410 | 74.10% |
| Aromatase binding | + | 0.5375 | 53.75% |
| PPAR gamma | - | 0.5298 | 52.98% |
| Honey bee toxicity | - | 0.8947 | 89.47% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6053 | 60.53% |
| Fish aquatic toxicity | + | 0.9863 | 98.63% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.90% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.27% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.86% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.33% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.43% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.82% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.83% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.10% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.95% | 95.56% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 86.87% | 85.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.36% | 86.33% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.43% | 92.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.20% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.90% | 99.23% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.79% | 92.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.26% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.78% | 94.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.19% | 100.00% |
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 | 162911979 |
| LOTUS | LTS0027906 |
| wikiData | Q105007763 |