(3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl) 6-methylocta-2,4-dienoate
| Internal ID | 6824b505-0238-4ef7-8145-856b28d01c36 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl) 6-methylocta-2,4-dienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H32O5/c1-6-16(2)9-7-8-10-21(25)29-20-12-11-19-13-24(27)23(26,17(3)14-28-24)15-22(19,5)18(20)4/h7-13,16,18,20,26-27H,3,6,14-15H2,1-2,4-5H3 |
| InChI Key | JJQRQIUKYIKXNV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O5 |
| Molecular Weight | 400.50 g/mol |
| Exact Mass | 400.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.61 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl) 6-methylocta-2,4-dienoate](https://plantaedb.com/storage/docs/compounds/2023/11/56b83a50-81eb-11ee-ab25-a7164fdd89d5.jpg "2D Structure of (3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl) 6-methylocta-2,4-dienoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9897 | 98.97% |
| Caco-2 | - | 0.5953 | 59.53% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.6988 | 69.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8452 | 84.52% |
| OATP1B3 inhibitior | + | 0.9519 | 95.19% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.5882 | 58.82% |
| P-glycoprotein inhibitior | + | 0.5869 | 58.69% |
| P-glycoprotein substrate | + | 0.5787 | 57.87% |
| CYP3A4 substrate | + | 0.6511 | 65.11% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8979 | 89.79% |
| CYP3A4 inhibition | - | 0.5221 | 52.21% |
| CYP2C9 inhibition | - | 0.7762 | 77.62% |
| CYP2C19 inhibition | - | 0.7374 | 73.74% |
| CYP2D6 inhibition | - | 0.9212 | 92.12% |
| CYP1A2 inhibition | - | 0.7752 | 77.52% |
| CYP2C8 inhibition | + | 0.4506 | 45.06% |
| CYP inhibitory promiscuity | - | 0.7802 | 78.02% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5782 | 57.82% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9331 | 93.31% |
| Skin irritation | + | 0.5434 | 54.34% |
| Skin corrosion | - | 0.9406 | 94.06% |
| Ames mutagenesis | + | 0.5346 | 53.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6449 | 64.49% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.6199 | 61.99% |
| skin sensitisation | - | 0.8606 | 86.06% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7572 | 75.72% |
| Acute Oral Toxicity (c) | III | 0.4991 | 49.91% |
| Estrogen receptor binding | + | 0.7197 | 71.97% |
| Androgen receptor binding | + | 0.6890 | 68.90% |
| Thyroid receptor binding | + | 0.7350 | 73.50% |
| Glucocorticoid receptor binding | + | 0.6773 | 67.73% |
| Aromatase binding | + | 0.7966 | 79.66% |
| PPAR gamma | + | 0.5702 | 57.02% |
| Honey bee toxicity | - | 0.7250 | 72.50% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5355 | 53.55% |
| Fish aquatic toxicity | + | 0.9974 | 99.74% |
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 | 98.14% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.23% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.93% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.69% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.90% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.68% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.97% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.92% | 99.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.05% | 97.79% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.71% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.44% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.43% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.18% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.12% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.97% | 91.07% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.94% | 80.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.42% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.42% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.27% | 89.34% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.27% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72730086 |
| LOTUS | LTS0209211 |
| wikiData | Q105129832 |