[(4S,4aR,5S,8aR)-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] acetate
| Internal ID | 59224ec9-a2ad-434e-9d7b-8555677151a9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | [(4S,4aR,5S,8aR)-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H22O4/c1-9-8-20-15-13(9)16(21-11(3)18)17(4)10(2)6-5-7-12(17)14(15)19/h8,10,12,16H,5-7H2,1-4H3/t10-,12-,16+,17+/m0/s1 |
| InChI Key | GWEOEXZUNIIACT-QMYPXSFVSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C17H22O4 |
| Molecular Weight | 290.40 g/mol |
| Exact Mass | 290.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 56.50 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.83 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of [(4S,4aR,5S,8aR)-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4s4ar5s8ar-34a5-trimethyl-9-oxo-456788a-hexahydrobenzof1benzofuran-4-yl-acetate.jpg "2D Structure of [(4S,4aR,5S,8aR)-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9898 | 98.98% |
| Caco-2 | + | 0.7739 | 77.39% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6425 | 64.25% |
| OATP2B1 inhibitior | - | 0.8542 | 85.42% |
| OATP1B1 inhibitior | + | 0.8880 | 88.80% |
| OATP1B3 inhibitior | + | 0.9381 | 93.81% |
| MATE1 inhibitior | - | 0.6200 | 62.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.8727 | 87.27% |
| P-glycoprotein inhibitior | - | 0.7977 | 79.77% |
| P-glycoprotein substrate | - | 0.8729 | 87.29% |
| CYP3A4 substrate | + | 0.6230 | 62.30% |
| CYP2C9 substrate | + | 0.6194 | 61.94% |
| CYP2D6 substrate | - | 0.8700 | 87.00% |
| CYP3A4 inhibition | - | 0.8294 | 82.94% |
| CYP2C9 inhibition | - | 0.7567 | 75.67% |
| CYP2C19 inhibition | - | 0.7455 | 74.55% |
| CYP2D6 inhibition | - | 0.9562 | 95.62% |
| CYP1A2 inhibition | + | 0.6160 | 61.60% |
| CYP2C8 inhibition | - | 0.7081 | 70.81% |
| CYP inhibitory promiscuity | - | 0.8228 | 82.28% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5551 | 55.51% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.8811 | 88.11% |
| Skin irritation | - | 0.6574 | 65.74% |
| Skin corrosion | - | 0.8627 | 86.27% |
| Ames mutagenesis | - | 0.6264 | 62.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5348 | 53.48% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5586 | 55.86% |
| skin sensitisation | - | 0.8446 | 84.46% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6676 | 66.76% |
| Acute Oral Toxicity (c) | III | 0.4871 | 48.71% |
| Estrogen receptor binding | + | 0.6831 | 68.31% |
| Androgen receptor binding | + | 0.6601 | 66.01% |
| Thyroid receptor binding | - | 0.5151 | 51.51% |
| Glucocorticoid receptor binding | + | 0.5767 | 57.67% |
| Aromatase binding | - | 0.5621 | 56.21% |
| PPAR gamma | + | 0.5513 | 55.13% |
| Honey bee toxicity | - | 0.8810 | 88.10% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9944 | 99.44% |
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 | 96.87% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.12% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.56% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.64% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.35% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.23% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.07% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.99% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.21% | 92.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.90% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.56% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.87% | 93.04% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.64% | 94.80% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.20% | 97.28% |
| PubChem | 14190089 |
| LOTUS | LTS0185242 |
| wikiData | Q105022287 |