(3-acetyloxy-6-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-methylpropanoate
| Internal ID | 12854cfd-1e04-474b-831e-396b7024cf42 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | (3-acetyloxy-6-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H30O7/c1-10(2)18(23)26-14-9-20(5,25)13-8-7-11(3)15(13)17-16(14)21(6,19(24)27-17)28-12(4)22/h7,10,13-17,25H,8-9H2,1-6H3 |
| InChI Key | CPFDFMRUEQZXHU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O7 |
| Molecular Weight | 394.50 g/mol |
| Exact Mass | 394.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.15 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (3-acetyloxy-6-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/e29fb5c0-882a-11ee-b681-5b8c259256ae.jpg "2D Structure of (3-acetyloxy-6-hydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-methylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9901 | 99.01% |
| Caco-2 | + | 0.5164 | 51.64% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6054 | 60.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9081 | 90.81% |
| OATP1B3 inhibitior | + | 0.8917 | 89.17% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5112 | 51.12% |
| P-glycoprotein inhibitior | + | 0.6179 | 61.79% |
| P-glycoprotein substrate | - | 0.5776 | 57.76% |
| CYP3A4 substrate | + | 0.6567 | 65.67% |
| CYP2C9 substrate | - | 0.8228 | 82.28% |
| CYP2D6 substrate | - | 0.8756 | 87.56% |
| CYP3A4 inhibition | - | 0.5220 | 52.20% |
| CYP2C9 inhibition | - | 0.7337 | 73.37% |
| CYP2C19 inhibition | - | 0.7949 | 79.49% |
| CYP2D6 inhibition | - | 0.9561 | 95.61% |
| CYP1A2 inhibition | - | 0.7117 | 71.17% |
| CYP2C8 inhibition | - | 0.7124 | 71.24% |
| CYP inhibitory promiscuity | - | 0.9546 | 95.46% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5165 | 51.65% |
| Eye corrosion | - | 0.9797 | 97.97% |
| Eye irritation | - | 0.9496 | 94.96% |
| Skin irritation | - | 0.5746 | 57.46% |
| Skin corrosion | - | 0.9069 | 90.69% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6995 | 69.95% |
| skin sensitisation | - | 0.7177 | 71.77% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.7190 | 71.90% |
| Acute Oral Toxicity (c) | III | 0.3696 | 36.96% |
| Estrogen receptor binding | + | 0.8277 | 82.77% |
| Androgen receptor binding | + | 0.6493 | 64.93% |
| Thyroid receptor binding | + | 0.5751 | 57.51% |
| Glucocorticoid receptor binding | + | 0.6939 | 69.39% |
| Aromatase binding | - | 0.5663 | 56.63% |
| PPAR gamma | + | 0.6716 | 67.16% |
| Honey bee toxicity | - | 0.6525 | 65.25% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9758 | 97.58% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.11% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.54% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.74% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.50% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.12% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.43% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.03% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.68% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.92% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.45% | 99.23% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.25% | 85.30% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.50% | 95.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.40% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.06% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.41% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.61% | 100.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.13% | 94.08% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.73% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.42% | 91.07% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.31% | 89.63% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.31% | 94.73% |
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 | 162885073 |
| LOTUS | LTS0147737 |
| wikiData | Q104967479 |