[(3S,3aS,5aR,6S,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-2-oxo-3a,4,5,6,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-6-yl] acetate
| Internal ID | fe8ef2e0-6688-490d-a6b1-d76264011598 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | [(3S,3aS,5aR,6S,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-2-oxo-3a,4,5,6,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-6-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H24O5/c1-9-11-5-7-16(3)12(21-10(2)18)6-8-17(4,20)14(16)13(11)22-15(9)19/h6,8-9,11-14,20H,5,7H2,1-4H3/t9-,11-,12-,13-,14+,16-,17+/m0/s1 |
| InChI Key | SOMPCSONEFNXPT-ZQKYNBJVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H24O5 |
| Molecular Weight | 308.40 g/mol |
| Exact Mass | 308.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.83 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of [(3S,3aS,5aR,6S,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-2-oxo-3a,4,5,6,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-6-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a3ff6d00-80a8-11ee-bf57-eb9b2b2aac9c.jpg "2D Structure of [(3S,3aS,5aR,6S,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-2-oxo-3a,4,5,6,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-6-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9766 | 97.66% |
| Caco-2 | + | 0.5309 | 53.09% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6060 | 60.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8760 | 87.60% |
| OATP1B3 inhibitior | + | 0.8836 | 88.36% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.7720 | 77.20% |
| P-glycoprotein inhibitior | - | 0.8013 | 80.13% |
| P-glycoprotein substrate | - | 0.8212 | 82.12% |
| CYP3A4 substrate | + | 0.6620 | 66.20% |
| CYP2C9 substrate | - | 0.8528 | 85.28% |
| CYP2D6 substrate | - | 0.8837 | 88.37% |
| CYP3A4 inhibition | - | 0.6782 | 67.82% |
| CYP2C9 inhibition | - | 0.8112 | 81.12% |
| CYP2C19 inhibition | - | 0.9112 | 91.12% |
| CYP2D6 inhibition | - | 0.9567 | 95.67% |
| CYP1A2 inhibition | - | 0.5081 | 50.81% |
| CYP2C8 inhibition | - | 0.8845 | 88.45% |
| CYP inhibitory promiscuity | - | 0.8266 | 82.66% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.4390 | 43.90% |
| Eye corrosion | - | 0.9834 | 98.34% |
| Eye irritation | - | 0.9640 | 96.40% |
| Skin irritation | + | 0.5428 | 54.28% |
| Skin corrosion | - | 0.7222 | 72.22% |
| Ames mutagenesis | - | 0.7440 | 74.40% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4526 | 45.26% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5607 | 56.07% |
| skin sensitisation | - | 0.8035 | 80.35% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.4277 | 42.77% |
| Estrogen receptor binding | + | 0.7883 | 78.83% |
| Androgen receptor binding | + | 0.5884 | 58.84% |
| Thyroid receptor binding | + | 0.5138 | 51.38% |
| Glucocorticoid receptor binding | + | 0.5628 | 56.28% |
| Aromatase binding | - | 0.7633 | 76.33% |
| PPAR gamma | - | 0.5291 | 52.91% |
| Honey bee toxicity | - | 0.8127 | 81.27% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5350 | 53.50% |
| Fish aquatic toxicity | + | 0.9848 | 98.48% |
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 | 97.53% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.67% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.78% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.30% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.87% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.30% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.58% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.97% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.64% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.02% | 96.77% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.98% | 94.80% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.95% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.13% | 91.19% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.76% | 93.04% |
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 | 101606372 |
| LOTUS | LTS0207658 |
| wikiData | Q105257053 |