(8,9-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl) 2-methylpropanoate
| Internal ID | 447a72f3-4bbb-4dad-8115-66af15ffec19 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones |
| IUPAC Name | (8,9-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl) 2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H28O6/c1-8(2)17(22)25-12-7-13(20)19(5)15(12)9(3)6-11-14(16(19)21)10(4)18(23)24-11/h8-9,11-16,20-21H,4,6-7H2,1-3,5H3 |
| InChI Key | JDFLGFVQLZXCTO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H28O6 |
| Molecular Weight | 352.40 g/mol |
| Exact Mass | 352.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.44 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (8,9-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl) 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/95437a30-8618-11ee-855c-cd8be8cdb844.jpg "2D Structure of (8,9-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl) 2-methylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9612 | 96.12% |
| Caco-2 | - | 0.5782 | 57.82% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4824 | 48.24% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.9086 | 90.86% |
| OATP1B3 inhibitior | + | 0.8775 | 87.75% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9769 | 97.69% |
| P-glycoprotein inhibitior | - | 0.7375 | 73.75% |
| P-glycoprotein substrate | - | 0.7354 | 73.54% |
| CYP3A4 substrate | + | 0.6329 | 63.29% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8873 | 88.73% |
| CYP3A4 inhibition | - | 0.6452 | 64.52% |
| CYP2C9 inhibition | - | 0.7542 | 75.42% |
| CYP2C19 inhibition | - | 0.8037 | 80.37% |
| CYP2D6 inhibition | - | 0.9402 | 94.02% |
| CYP1A2 inhibition | - | 0.6712 | 67.12% |
| CYP2C8 inhibition | - | 0.7473 | 74.73% |
| CYP inhibitory promiscuity | - | 0.8831 | 88.31% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5577 | 55.77% |
| Eye corrosion | - | 0.9822 | 98.22% |
| Eye irritation | - | 0.9183 | 91.83% |
| Skin irritation | - | 0.5686 | 56.86% |
| Skin corrosion | - | 0.9020 | 90.20% |
| Ames mutagenesis | - | 0.5818 | 58.18% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6836 | 68.36% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.8125 | 81.25% |
| skin sensitisation | - | 0.7064 | 70.64% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.6939 | 69.39% |
| Acute Oral Toxicity (c) | II | 0.4004 | 40.04% |
| Estrogen receptor binding | + | 0.8173 | 81.73% |
| Androgen receptor binding | + | 0.5352 | 53.52% |
| Thyroid receptor binding | + | 0.6313 | 63.13% |
| Glucocorticoid receptor binding | + | 0.7551 | 75.51% |
| Aromatase binding | - | 0.4824 | 48.24% |
| PPAR gamma | + | 0.5559 | 55.59% |
| Honey bee toxicity | - | 0.5971 | 59.71% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9858 | 98.58% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.85% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.13% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.81% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.05% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.26% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.18% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.44% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.42% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.36% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.16% | 95.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.87% | 98.03% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.86% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.61% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.16% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.70% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.23% | 89.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.19% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14543630 |
| LOTUS | LTS0207293 |
| wikiData | Q105125427 |