[(3S,3aR,5aS,6S,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-6-yl] acetate
| Internal ID | bb2ac506-0cba-4478-b1f7-715cf2072bf4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | [(3S,3aR,5aS,6S,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-6-yl] acetate |
| SMILES (Canonical) | CC1C2CCC3(C(CCC(=C3C2OC1=O)C)OC(=O)C)C |
| SMILES (Isomeric) | C[C@H]1[C@H]2CC[C@@]3([C@H](CCC(=C3[C@H]2OC1=O)C)OC(=O)C)C |
| InChI | InChI=1S/C17H24O4/c1-9-5-6-13(20-11(3)18)17(4)8-7-12-10(2)16(19)21-15(12)14(9)17/h10,12-13,15H,5-8H2,1-4H3/t10-,12+,13-,15-,17+/m0/s1 |
| InChI Key | MFMPSELEYVMDRG-TZHADPMDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H24O4 |
| Molecular Weight | 292.40 g/mol |
| Exact Mass | 292.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 3.01 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of [(3S,3aR,5aS,6S,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-6-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/cdaa66e0-853f-11ee-8eea-2d780ceff048.jpg "2D Structure of [(3S,3aR,5aS,6S,9bS)-3,5a,9-trimethyl-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-6-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | + | 0.8986 | 89.86% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7543 | 75.43% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.9018 | 90.18% |
| OATP1B3 inhibitior | + | 0.9103 | 91.03% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.5222 | 52.22% |
| P-glycoprotein inhibitior | - | 0.5672 | 56.72% |
| P-glycoprotein substrate | - | 0.8901 | 89.01% |
| CYP3A4 substrate | + | 0.6575 | 65.75% |
| CYP2C9 substrate | - | 0.8156 | 81.56% |
| CYP2D6 substrate | - | 0.8662 | 86.62% |
| CYP3A4 inhibition | - | 0.6445 | 64.45% |
| CYP2C9 inhibition | - | 0.8781 | 87.81% |
| CYP2C19 inhibition | - | 0.8604 | 86.04% |
| CYP2D6 inhibition | - | 0.9492 | 94.92% |
| CYP1A2 inhibition | - | 0.6004 | 60.04% |
| CYP2C8 inhibition | - | 0.7702 | 77.02% |
| CYP inhibitory promiscuity | - | 0.8294 | 82.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5742 | 57.42% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.8304 | 83.04% |
| Skin irritation | + | 0.5602 | 56.02% |
| Skin corrosion | - | 0.9133 | 91.33% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4590 | 45.90% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5092 | 50.92% |
| skin sensitisation | - | 0.7841 | 78.41% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.6737 | 67.37% |
| Acute Oral Toxicity (c) | III | 0.7680 | 76.80% |
| Estrogen receptor binding | + | 0.5686 | 56.86% |
| Androgen receptor binding | + | 0.5579 | 55.79% |
| Thyroid receptor binding | - | 0.5713 | 57.13% |
| Glucocorticoid receptor binding | + | 0.5538 | 55.38% |
| Aromatase binding | - | 0.7585 | 75.85% |
| PPAR gamma | - | 0.5229 | 52.29% |
| Honey bee toxicity | - | 0.7940 | 79.40% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9972 | 99.72% |
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 | 95.09% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.50% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.57% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.59% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.04% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.79% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.39% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.73% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.45% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.35% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.69% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 81.06% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.35% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.29% | 97.09% |
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 | 162948086 |
| LOTUS | LTS0253477 |
| wikiData | Q105162845 |