[(3S,3aR,4S,6R,6aS,9R,9aS,9bS)-6,6a,9-trihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylbutanoate
| Internal ID | dd82d242-b2a2-42fe-a5ff-c811da2ebdc6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | [(3S,3aR,4S,6R,6aS,9R,9aS,9bS)-6,6a,9-trihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O7/c1-6-10(2)16(21)26-12-9-19(5,24)20(25)8-7-18(4,23)15(20)14-13(12)11(3)17(22)27-14/h7-8,10-15,23-25H,6,9H2,1-5H3/t10?,11-,12-,13+,14-,15-,18+,19+,20-/m0/s1 |
| InChI Key | OPGJIRGRIDHFPI-KYLBNMPHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H30O7 |
| Molecular Weight | 382.40 g/mol |
| Exact Mass | 382.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 0.94 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(3S,3aR,4S,6R,6aS,9R,9aS,9bS)-6,6a,9-trihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/b0c32720-855e-11ee-a817-b1df6ab31832.jpg "2D Structure of [(3S,3aR,4S,6R,6aS,9R,9aS,9bS)-6,6a,9-trihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylbutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9158 | 91.58% |
| Caco-2 | - | 0.6132 | 61.32% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4354 | 43.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9009 | 90.09% |
| OATP1B3 inhibitior | + | 0.9143 | 91.43% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6590 | 65.90% |
| P-glycoprotein inhibitior | - | 0.6200 | 62.00% |
| P-glycoprotein substrate | - | 0.6606 | 66.06% |
| CYP3A4 substrate | + | 0.6143 | 61.43% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8796 | 87.96% |
| CYP3A4 inhibition | - | 0.5391 | 53.91% |
| CYP2C9 inhibition | - | 0.8491 | 84.91% |
| CYP2C19 inhibition | - | 0.8133 | 81.33% |
| CYP2D6 inhibition | - | 0.9554 | 95.54% |
| CYP1A2 inhibition | - | 0.8011 | 80.11% |
| CYP2C8 inhibition | - | 0.7434 | 74.34% |
| CYP inhibitory promiscuity | - | 0.9462 | 94.62% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5373 | 53.73% |
| Eye corrosion | - | 0.9827 | 98.27% |
| Eye irritation | - | 0.9553 | 95.53% |
| Skin irritation | - | 0.6596 | 65.96% |
| Skin corrosion | - | 0.8864 | 88.64% |
| Ames mutagenesis | - | 0.6154 | 61.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7210 | 72.10% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.7184 | 71.84% |
| skin sensitisation | - | 0.7809 | 78.09% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7360 | 73.60% |
| Acute Oral Toxicity (c) | III | 0.5140 | 51.40% |
| Estrogen receptor binding | + | 0.8165 | 81.65% |
| Androgen receptor binding | + | 0.6431 | 64.31% |
| Thyroid receptor binding | + | 0.6966 | 69.66% |
| Glucocorticoid receptor binding | + | 0.6485 | 64.85% |
| Aromatase binding | + | 0.5704 | 57.04% |
| PPAR gamma | + | 0.5180 | 51.80% |
| Honey bee toxicity | - | 0.8408 | 84.08% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5750 | 57.50% |
| Fish aquatic toxicity | + | 0.8611 | 86.11% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.43% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.60% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.65% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.71% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.59% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.98% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.91% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.80% | 96.61% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.73% | 94.80% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.63% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.07% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.06% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.69% | 97.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.39% | 90.17% |
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 | 163010567 |
| LOTUS | LTS0100669 |
| wikiData | Q105196128 |