[(3aR,5R,6R,7R,8aS,9aR)-6-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-7-yl] acetate
| Internal ID | 2f9b4633-7da9-4a9f-bdaf-7fd850d42f2c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | [(3aR,5R,6R,7R,8aS,9aR)-6-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-7-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H22O5/c1-8-11-5-12-9(2)15(19)14(21-10(3)18)7-17(12,4)6-13(11)22-16(8)20/h5,9,11,13-15,19H,1,6-7H2,2-4H3/t9-,11-,13-,14-,15-,17+/m1/s1 |
| InChI Key | NRVZTLJMZKHFQX-WIEMLSHPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H22O5 |
| Molecular Weight | 306.40 g/mol |
| Exact Mass | 306.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.75 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of [(3aR,5R,6R,7R,8aS,9aR)-6-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-7-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/54016f40-8654-11ee-9aeb-e5000613f48a.jpg "2D Structure of [(3aR,5R,6R,7R,8aS,9aR)-6-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-7-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9899 | 98.99% |
| Caco-2 | + | 0.5770 | 57.70% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6927 | 69.27% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.8799 | 87.99% |
| OATP1B3 inhibitior | + | 0.7977 | 79.77% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8561 | 85.61% |
| P-glycoprotein inhibitior | - | 0.7650 | 76.50% |
| P-glycoprotein substrate | - | 0.7596 | 75.96% |
| CYP3A4 substrate | + | 0.6321 | 63.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8873 | 88.73% |
| CYP3A4 inhibition | + | 0.5641 | 56.41% |
| CYP2C9 inhibition | - | 0.8297 | 82.97% |
| CYP2C19 inhibition | - | 0.8823 | 88.23% |
| CYP2D6 inhibition | - | 0.9484 | 94.84% |
| CYP1A2 inhibition | - | 0.7122 | 71.22% |
| CYP2C8 inhibition | - | 0.6953 | 69.53% |
| CYP inhibitory promiscuity | - | 0.7913 | 79.13% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9643 | 96.43% |
| Carcinogenicity (trinary) | Non-required | 0.4162 | 41.62% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | - | 0.8599 | 85.99% |
| Skin irritation | - | 0.5978 | 59.78% |
| Skin corrosion | - | 0.9167 | 91.67% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7200 | 72.00% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.6783 | 67.83% |
| skin sensitisation | - | 0.6545 | 65.45% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6971 | 69.71% |
| Acute Oral Toxicity (c) | III | 0.5503 | 55.03% |
| Estrogen receptor binding | - | 0.6189 | 61.89% |
| Androgen receptor binding | - | 0.5320 | 53.20% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6059 | 60.59% |
| Aromatase binding | - | 0.6193 | 61.93% |
| PPAR gamma | - | 0.6104 | 61.04% |
| Honey bee toxicity | - | 0.7598 | 75.98% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5550 | 55.50% |
| Fish aquatic toxicity | + | 0.9873 | 98.73% |
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 | 97.71% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.35% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.32% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.45% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.35% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.05% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.82% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.19% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.05% | 89.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.62% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.24% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.64% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.48% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.30% | 95.50% |
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 | 10566572 |
| LOTUS | LTS0248101 |
| wikiData | Q105184849 |