(3aS,5aS,7R,9aR,9bR)-7-phenyl-3a,5a,7,8,9a,9b-hexahydro-1H-furo[3,2-f]chromene-2,9-dione
| Internal ID | f0c510c7-71a7-4e1b-9686-ca2d98359099 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavans > Flavanones |
| IUPAC Name | (3aS,5aS,7R,9aR,9bR)-7-phenyl-3a,5a,7,8,9a,9b-hexahydro-1H-furo[3,2-f]chromene-2,9-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H16O4/c18-12-9-15(10-4-2-1-3-5-10)20-14-7-6-13-11(17(12)14)8-16(19)21-13/h1-7,11,13-15,17H,8-9H2/t11-,13-,14-,15+,17-/m0/s1 |
| InChI Key | OQUOFUKUVBXLGA-YIIZKNBGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H16O4 |
| Molecular Weight | 284.31 g/mol |
| Exact Mass | 284.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 2.20 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (3aS,5aS,7R,9aR,9bR)-7-phenyl-3a,5a,7,8,9a,9b-hexahydro-1H-furo[3,2-f]chromene-2,9-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3as5as7r9ar9br-7-phenyl-3a5a789a9b-hexahydro-1h-furo32-fchromene-29-dione.jpg "2D Structure of (3aS,5aS,7R,9aR,9bR)-7-phenyl-3a,5a,7,8,9a,9b-hexahydro-1H-furo[3,2-f]chromene-2,9-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9944 | 99.44% |
| Caco-2 | + | 0.5515 | 55.15% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6598 | 65.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8913 | 89.13% |
| OATP1B3 inhibitior | + | 0.9622 | 96.22% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6102 | 61.02% |
| P-glycoprotein inhibitior | - | 0.7979 | 79.79% |
| P-glycoprotein substrate | - | 0.9390 | 93.90% |
| CYP3A4 substrate | - | 0.5689 | 56.89% |
| CYP2C9 substrate | - | 0.8119 | 81.19% |
| CYP2D6 substrate | - | 0.7942 | 79.42% |
| CYP3A4 inhibition | + | 0.5267 | 52.67% |
| CYP2C9 inhibition | - | 0.5700 | 57.00% |
| CYP2C19 inhibition | - | 0.5924 | 59.24% |
| CYP2D6 inhibition | - | 0.8200 | 82.00% |
| CYP1A2 inhibition | - | 0.8338 | 83.38% |
| CYP2C8 inhibition | - | 0.7942 | 79.42% |
| CYP inhibitory promiscuity | - | 0.7035 | 70.35% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4595 | 45.95% |
| Eye corrosion | - | 0.9067 | 90.67% |
| Eye irritation | - | 0.8294 | 82.94% |
| Skin irritation | - | 0.6069 | 60.69% |
| Skin corrosion | - | 0.9377 | 93.77% |
| Ames mutagenesis | - | 0.5007 | 50.07% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4840 | 48.40% |
| Micronuclear | + | 0.5642 | 56.42% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.7940 | 79.40% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.8279 | 82.79% |
| Acute Oral Toxicity (c) | III | 0.4235 | 42.35% |
| Estrogen receptor binding | + | 0.8043 | 80.43% |
| Androgen receptor binding | - | 0.6928 | 69.28% |
| Thyroid receptor binding | - | 0.7832 | 78.32% |
| Glucocorticoid receptor binding | - | 0.5262 | 52.62% |
| Aromatase binding | + | 0.5473 | 54.73% |
| PPAR gamma | - | 0.5349 | 53.49% |
| Honey bee toxicity | - | 0.9073 | 90.73% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9410 | 94.10% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.07% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.02% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.46% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.51% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.57% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.29% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.67% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162993172 |
| LOTUS | LTS0220805 |
| wikiData | Q105197239 |