[(4S,4aR,5S)-3,4a,5-trimethyl-8-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate
| Internal ID | e3ff1fd8-1a59-4f02-a801-6dc9b307cd00 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | [(4S,4aR,5S)-3,4a,5-trimethyl-8-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H24O4/c1-10(2)18(21)23-17-16-11(3)9-22-15(16)8-13-14(20)7-6-12(4)19(13,17)5/h8-10,12,17H,6-7H2,1-5H3/t12-,17+,19+/m0/s1 |
| InChI Key | CTYFGAZFRISDON-OEPMTFCVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H24O4 |
| Molecular Weight | 316.40 g/mol |
| Exact Mass | 316.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 56.50 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.23 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(4S,4aR,5S)-3,4a,5-trimethyl-8-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/4s4ar5s-34a5-trimethyl-8-oxo-4567-tetrahydrobenzof1benzofuran-4-yl-2-methylpropanoate.jpg "2D Structure of [(4S,4aR,5S)-3,4a,5-trimethyl-8-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9966 | 99.66% |
| Caco-2 | + | 0.8289 | 82.89% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7581 | 75.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8605 | 86.05% |
| OATP1B3 inhibitior | + | 0.8040 | 80.40% |
| MATE1 inhibitior | - | 0.6200 | 62.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.7237 | 72.37% |
| P-glycoprotein inhibitior | - | 0.6345 | 63.45% |
| P-glycoprotein substrate | - | 0.8118 | 81.18% |
| CYP3A4 substrate | + | 0.6321 | 63.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8743 | 87.43% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | + | 0.5663 | 56.63% |
| CYP2C19 inhibition | - | 0.5644 | 56.44% |
| CYP2D6 inhibition | - | 0.8611 | 86.11% |
| CYP1A2 inhibition | + | 0.7382 | 73.82% |
| CYP2C8 inhibition | - | 0.7173 | 71.73% |
| CYP inhibitory promiscuity | + | 0.5230 | 52.30% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4947 | 49.47% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9595 | 95.95% |
| Skin irritation | - | 0.6227 | 62.27% |
| Skin corrosion | - | 0.8789 | 87.89% |
| Ames mutagenesis | - | 0.6424 | 64.24% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6903 | 69.03% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5533 | 55.33% |
| skin sensitisation | - | 0.6867 | 68.67% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8774 | 87.74% |
| Acute Oral Toxicity (c) | III | 0.5335 | 53.35% |
| Estrogen receptor binding | + | 0.6201 | 62.01% |
| Androgen receptor binding | + | 0.6131 | 61.31% |
| Thyroid receptor binding | - | 0.5521 | 55.21% |
| Glucocorticoid receptor binding | + | 0.5935 | 59.35% |
| Aromatase binding | + | 0.6223 | 62.23% |
| PPAR gamma | + | 0.6025 | 60.25% |
| Honey bee toxicity | - | 0.8014 | 80.14% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9969 | 99.69% |
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 | 97.61% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.93% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.79% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.46% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.32% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.22% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.91% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.71% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.66% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.11% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.85% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.20% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.09% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.81% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.59% | 92.62% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.58% | 94.80% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.32% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 101603201 |
| LOTUS | LTS0212105 |
| wikiData | Q104970126 |