(6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-5-yl) 3-phenylprop-2-enoate
| Internal ID | 0528cd00-c0d2-4bc7-a028-c89ef6335ab9 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-5-yl) 3-phenylprop-2-enoate |
| SMILES (Canonical) | CC1(CCCC2(C1C(CC3=C2C(=O)OC3)OC(=O)C=CC4=CC=CC=C4)C)C |
| SMILES (Isomeric) | CC1(CCCC2(C1C(CC3=C2C(=O)OC3)OC(=O)C=CC4=CC=CC=C4)C)C |
| InChI | InChI=1S/C24H28O4/c1-23(2)12-7-13-24(3)20-17(15-27-22(20)26)14-18(21(23)24)28-19(25)11-10-16-8-5-4-6-9-16/h4-6,8-11,18,21H,7,12-15H2,1-3H3 |
| InChI Key | GYIRVKUSWUIOGZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H28O4 |
| Molecular Weight | 380.50 g/mol |
| Exact Mass | 380.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.70 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-5-yl) 3-phenylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/669a-trimethyl-1-oxo-455a789-hexahydro-3h-benzoe2benzofuran-5-yl-3-phenylprop-2-enoate.jpg "2D Structure of (6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-5-yl) 3-phenylprop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.5363 | 53.63% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8129 | 81.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8954 | 89.54% |
| OATP1B3 inhibitior | + | 0.8760 | 87.60% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.9307 | 93.07% |
| P-glycoprotein inhibitior | + | 0.7708 | 77.08% |
| P-glycoprotein substrate | - | 0.8301 | 83.01% |
| CYP3A4 substrate | + | 0.6276 | 62.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9034 | 90.34% |
| CYP3A4 inhibition | - | 0.6381 | 63.81% |
| CYP2C9 inhibition | - | 0.5319 | 53.19% |
| CYP2C19 inhibition | - | 0.5832 | 58.32% |
| CYP2D6 inhibition | - | 0.8265 | 82.65% |
| CYP1A2 inhibition | - | 0.6080 | 60.80% |
| CYP2C8 inhibition | + | 0.6459 | 64.59% |
| CYP inhibitory promiscuity | - | 0.6662 | 66.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5451 | 54.51% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9470 | 94.70% |
| Skin irritation | - | 0.7076 | 70.76% |
| Skin corrosion | - | 0.9427 | 94.27% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8085 | 80.85% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6014 | 60.14% |
| skin sensitisation | - | 0.7346 | 73.46% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6468 | 64.68% |
| Acute Oral Toxicity (c) | III | 0.7246 | 72.46% |
| Estrogen receptor binding | + | 0.7160 | 71.60% |
| Androgen receptor binding | + | 0.6814 | 68.14% |
| Thyroid receptor binding | + | 0.5893 | 58.93% |
| Glucocorticoid receptor binding | + | 0.6409 | 64.09% |
| Aromatase binding | + | 0.6439 | 64.39% |
| PPAR gamma | + | 0.5740 | 57.40% |
| Honey bee toxicity | - | 0.8594 | 85.94% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9962 | 99.62% |
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 | 97.95% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.75% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.57% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.53% | 90.17% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.63% | 94.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.88% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.25% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.96% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.81% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.30% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.75% | 93.99% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.52% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.28% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 84.13% | 97.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.92% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.44% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162878222 |
| LOTUS | LTS0091827 |
| wikiData | Q104167598 |