(4,9a-dihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-6-yl) 2-methylbut-2-enoate
| Internal ID | d7d04362-6926-4dc0-86ba-7033c8594e58 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (4,9a-dihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-6-yl) 2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CC=C2CC3(C(=C(C(=O)O3)C)C(C2(C1C)C)O)O |
| SMILES (Isomeric) | CC=C(C)C(=O)OC1CC=C2CC3(C(=C(C(=O)O3)C)C(C2(C1C)C)O)O |
| InChI | InChI=1S/C20H26O6/c1-6-10(2)17(22)25-14-8-7-13-9-20(24)15(11(3)18(23)26-20)16(21)19(13,5)12(14)4/h6-7,12,14,16,21,24H,8-9H2,1-5H3 |
| InChI Key | VNQVNYIPOUGYKN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O6 |
| Molecular Weight | 362.40 g/mol |
| Exact Mass | 362.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.16 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (4,9a-dihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-6-yl) 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/75ee1660-8728-11ee-b36d-d59485777ef4.jpg "2D Structure of (4,9a-dihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-6-yl) 2-methylbut-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9771 | 97.71% |
| Caco-2 | + | 0.6380 | 63.80% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6712 | 67.12% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8891 | 88.91% |
| OATP1B3 inhibitior | + | 0.9421 | 94.21% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6947 | 69.47% |
| P-glycoprotein inhibitior | - | 0.6521 | 65.21% |
| P-glycoprotein substrate | - | 0.6566 | 65.66% |
| CYP3A4 substrate | + | 0.6709 | 67.09% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8763 | 87.63% |
| CYP3A4 inhibition | - | 0.5567 | 55.67% |
| CYP2C9 inhibition | - | 0.8715 | 87.15% |
| CYP2C19 inhibition | - | 0.9387 | 93.87% |
| CYP2D6 inhibition | - | 0.9402 | 94.02% |
| CYP1A2 inhibition | - | 0.7206 | 72.06% |
| CYP2C8 inhibition | - | 0.7126 | 71.26% |
| CYP inhibitory promiscuity | - | 0.7311 | 73.11% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.4877 | 48.77% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9652 | 96.52% |
| Skin irritation | + | 0.5392 | 53.92% |
| Skin corrosion | - | 0.9036 | 90.36% |
| Ames mutagenesis | - | 0.6254 | 62.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7226 | 72.26% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.6481 | 64.81% |
| skin sensitisation | - | 0.7998 | 79.98% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.7998 | 79.98% |
| Acute Oral Toxicity (c) | I | 0.4042 | 40.42% |
| Estrogen receptor binding | + | 0.7568 | 75.68% |
| Androgen receptor binding | + | 0.5611 | 56.11% |
| Thyroid receptor binding | + | 0.7290 | 72.90% |
| Glucocorticoid receptor binding | + | 0.7744 | 77.44% |
| Aromatase binding | + | 0.6986 | 69.86% |
| PPAR gamma | + | 0.5934 | 59.34% |
| Honey bee toxicity | - | 0.6279 | 62.79% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9814 | 98.14% |
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 | 98.02% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.18% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.82% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.08% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.37% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.69% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.43% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.75% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.78% | 91.07% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.89% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.80% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.99% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.13% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.12% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162878786 |
| LOTUS | LTS0068845 |
| wikiData | Q105289866 |