(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-4-(2-methylpropoxy)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
| Internal ID | 1d4dd12c-95aa-45a0-97de-e51b4138e340 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | (3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-4-(2-methylpropoxy)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H26O4/c1-9(2)8-22-15-6-10(3)13-7-14(20)11(4)16(13)18-17(15)12(5)19(21)23-18/h9,13-18,20H,3-8H2,1-2H3/t13-,14-,15-,16-,17+,18+/m0/s1 |
| InChI Key | XFXXIJNBGUYOSB-UXJCHEOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H26O4 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.64 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-4-(2-methylpropoxy)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/fcfea590-8648-11ee-b7ce-3bd12d4f2819.jpg "2D Structure of (3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-4-(2-methylpropoxy)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9903 | 99.03% |
| Caco-2 | - | 0.5708 | 57.08% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6352 | 63.52% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.9097 | 90.97% |
| OATP1B3 inhibitior | + | 0.9444 | 94.44% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8205 | 82.05% |
| P-glycoprotein inhibitior | - | 0.8007 | 80.07% |
| P-glycoprotein substrate | - | 0.6530 | 65.30% |
| CYP3A4 substrate | + | 0.6024 | 60.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8320 | 83.20% |
| CYP3A4 inhibition | - | 0.7763 | 77.63% |
| CYP2C9 inhibition | - | 0.8214 | 82.14% |
| CYP2C19 inhibition | - | 0.7258 | 72.58% |
| CYP2D6 inhibition | - | 0.8996 | 89.96% |
| CYP1A2 inhibition | - | 0.6922 | 69.22% |
| CYP2C8 inhibition | - | 0.8896 | 88.96% |
| CYP inhibitory promiscuity | - | 0.8269 | 82.69% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6177 | 61.77% |
| Eye corrosion | - | 0.9545 | 95.45% |
| Eye irritation | - | 0.6706 | 67.06% |
| Skin irritation | - | 0.6892 | 68.92% |
| Skin corrosion | - | 0.9234 | 92.34% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6622 | 66.22% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5783 | 57.83% |
| skin sensitisation | - | 0.6365 | 63.65% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6413 | 64.13% |
| Acute Oral Toxicity (c) | III | 0.3887 | 38.87% |
| Estrogen receptor binding | + | 0.6409 | 64.09% |
| Androgen receptor binding | + | 0.6394 | 63.94% |
| Thyroid receptor binding | + | 0.5299 | 52.99% |
| Glucocorticoid receptor binding | + | 0.6499 | 64.99% |
| Aromatase binding | - | 0.5806 | 58.06% |
| PPAR gamma | - | 0.6132 | 61.32% |
| Honey bee toxicity | - | 0.6721 | 67.21% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9696 | 96.96% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 92.53% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.27% | 97.79% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.05% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.90% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.85% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.87% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.17% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.63% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.54% | 85.14% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 88.48% | 91.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.05% | 99.23% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.33% | 89.34% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 83.60% | 96.37% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.52% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.20% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.00% | 94.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.52% | 89.63% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.05% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.01% | 93.56% |
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 | 163075720 |
| LOTUS | LTS0109586 |
| wikiData | Q105327381 |