3a,5,9a-trihydroxy-4a,5-dimethyl-3-methylidene-4H-benzo[f][1]benzofuran-6-one
| Internal ID | a624224b-2111-44aa-ad0a-f7ffc7e5b786 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | 3a,5,9a-trihydroxy-4a,5-dimethyl-3-methylidene-4H-benzo[f][1]benzofuran-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18O5/c1-9-7-20-15(19)6-10-4-5-11(16)13(3,17)12(10,2)8-14(9,15)18/h4-6,17-19H,1,7-8H2,2-3H3 |
| InChI Key | DZHGRAQTZQORPX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H18O5 |
| Molecular Weight | 278.30 g/mol |
| Exact Mass | 278.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | -1.10 |
| Atomic LogP (AlogP) | 0.22 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 3a,5,9a-trihydroxy-4a,5-dimethyl-3-methylidene-4H-benzo[f][1]benzofuran-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/3a59a-trihydroxy-4a5-dimethyl-3-methylidene-4h-benzof1benzofuran-6-one.jpg "2D Structure of 3a,5,9a-trihydroxy-4a,5-dimethyl-3-methylidene-4H-benzo[f][1]benzofuran-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9863 | 98.63% |
| Caco-2 | + | 0.6171 | 61.71% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7732 | 77.32% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.9323 | 93.23% |
| OATP1B3 inhibitior | + | 0.9581 | 95.81% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9168 | 91.68% |
| P-glycoprotein inhibitior | - | 0.9535 | 95.35% |
| P-glycoprotein substrate | - | 0.7642 | 76.42% |
| CYP3A4 substrate | + | 0.5521 | 55.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8688 | 86.88% |
| CYP3A4 inhibition | - | 0.8378 | 83.78% |
| CYP2C9 inhibition | - | 0.8662 | 86.62% |
| CYP2C19 inhibition | - | 0.8401 | 84.01% |
| CYP2D6 inhibition | - | 0.9039 | 90.39% |
| CYP1A2 inhibition | - | 0.8110 | 81.10% |
| CYP2C8 inhibition | - | 0.9251 | 92.51% |
| CYP inhibitory promiscuity | - | 0.9386 | 93.86% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5401 | 54.01% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.7788 | 77.88% |
| Skin irritation | + | 0.4903 | 49.03% |
| Skin corrosion | - | 0.9284 | 92.84% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5461 | 54.61% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6699 | 66.99% |
| skin sensitisation | - | 0.8370 | 83.70% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5592 | 55.92% |
| Acute Oral Toxicity (c) | III | 0.3540 | 35.40% |
| Estrogen receptor binding | + | 0.6785 | 67.85% |
| Androgen receptor binding | + | 0.6777 | 67.77% |
| Thyroid receptor binding | + | 0.6031 | 60.31% |
| Glucocorticoid receptor binding | + | 0.6251 | 62.51% |
| Aromatase binding | + | 0.5907 | 59.07% |
| PPAR gamma | - | 0.5311 | 53.11% |
| Honey bee toxicity | - | 0.8518 | 85.18% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9957 | 99.57% |
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 | 96.95% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.94% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.49% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.09% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.12% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.49% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.38% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.70% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.47% | 92.94% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.84% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162984613 |
| LOTUS | LTS0150716 |
| wikiData | Q104166460 |