9a-(3-hydroxyprop-1-en-2-yl)-3a,5a-dimethyl-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[7,6-b]furan-2,8-dione
| Internal ID | c4096a69-9dc6-40b5-98af-3616bd290857 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 9a-(3-hydroxyprop-1-en-2-yl)-3a,5a-dimethyl-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[7,6-b]furan-2,8-dione |
| SMILES (Canonical) | CC(C)C1CC(=O)C2=CC3(C(CCC12C)(CC(=O)O3)C)C(=C)CO |
| SMILES (Isomeric) | CC(C)C1CC(=O)C2=CC3(C(CCC12C)(CC(=O)O3)C)C(=C)CO |
| InChI | InChI=1S/C20H28O4/c1-12(2)14-8-16(22)15-9-20(13(3)11-21)18(4,10-17(23)24-20)6-7-19(14,15)5/h9,12,14,21H,3,6-8,10-11H2,1-2,4-5H3 |
| InChI Key | GEJWTRKISNYIIC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.20 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 9a-(3-hydroxyprop-1-en-2-yl)-3a,5a-dimethyl-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[7,6-b]furan-2,8-dione](https://plantaedb.com/storage/docs/compounds/2023/11/ba2a8670-8069-11ee-9b7a-bf6daa4f349a.jpg "2D Structure of 9a-(3-hydroxyprop-1-en-2-yl)-3a,5a-dimethyl-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[7,6-b]furan-2,8-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9818 | 98.18% |
| Caco-2 | + | 0.7625 | 76.25% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7257 | 72.57% |
| OATP2B1 inhibitior | - | 0.8608 | 86.08% |
| OATP1B1 inhibitior | + | 0.8691 | 86.91% |
| OATP1B3 inhibitior | + | 0.8885 | 88.85% |
| MATE1 inhibitior | - | 0.9012 | 90.12% |
| OCT2 inhibitior | + | 0.6183 | 61.83% |
| BSEP inhibitior | - | 0.7927 | 79.27% |
| P-glycoprotein inhibitior | - | 0.7105 | 71.05% |
| P-glycoprotein substrate | - | 0.6542 | 65.42% |
| CYP3A4 substrate | + | 0.6010 | 60.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8962 | 89.62% |
| CYP3A4 inhibition | - | 0.6765 | 67.65% |
| CYP2C9 inhibition | - | 0.7303 | 73.03% |
| CYP2C19 inhibition | - | 0.8741 | 87.41% |
| CYP2D6 inhibition | - | 0.9467 | 94.67% |
| CYP1A2 inhibition | - | 0.5599 | 55.99% |
| CYP2C8 inhibition | - | 0.7795 | 77.95% |
| CYP inhibitory promiscuity | - | 0.9577 | 95.77% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5528 | 55.28% |
| Eye corrosion | - | 0.9802 | 98.02% |
| Eye irritation | - | 0.8213 | 82.13% |
| Skin irritation | + | 0.5050 | 50.50% |
| Skin corrosion | - | 0.9204 | 92.04% |
| Ames mutagenesis | - | 0.5870 | 58.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4572 | 45.72% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5723 | 57.23% |
| skin sensitisation | - | 0.8142 | 81.42% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5999 | 59.99% |
| Acute Oral Toxicity (c) | III | 0.5874 | 58.74% |
| Estrogen receptor binding | + | 0.5274 | 52.74% |
| Androgen receptor binding | + | 0.5929 | 59.29% |
| Thyroid receptor binding | + | 0.6853 | 68.53% |
| Glucocorticoid receptor binding | + | 0.6178 | 61.78% |
| Aromatase binding | + | 0.6717 | 67.17% |
| PPAR gamma | - | 0.5431 | 54.31% |
| Honey bee toxicity | - | 0.7583 | 75.83% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9876 | 98.76% |
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 | 95.71% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.60% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.38% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.11% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.21% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.10% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.52% | 82.69% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.43% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.16% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.16% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.61% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.81% | 98.03% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.06% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.03% | 99.23% |
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 | 85127482 |
| LOTUS | LTS0101002 |
| wikiData | Q104167089 |