2-(3a,5a-dimethyl-2,8-dioxo-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-9a-yl)prop-2-enal
| Internal ID | 6190acb6-4ba9-424a-bc0f-a9b86dc0d20d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 2-(3a,5a-dimethyl-2,8-dioxo-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-9a-yl)prop-2-enal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H26O4/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/h9,11-12,14H,3,6-8,10H2,1-2,4-5H3 |
| InChI Key | XDEMETQGFBYWPP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O4 |
| Molecular Weight | 330.40 g/mol |
| Exact Mass | 330.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 60.40 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.41 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2-(3a,5a-dimethyl-2,8-dioxo-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-9a-yl)prop-2-enal](https://plantaedb.com/storage/docs/compounds/2023/11/bb306a20-8520-11ee-940a-4d7bb344715c.jpg "2D Structure of 2-(3a,5a-dimethyl-2,8-dioxo-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-9a-yl)prop-2-enal")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9887 | 98.87% |
| Caco-2 | + | 0.7981 | 79.81% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6508 | 65.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8453 | 84.53% |
| OATP1B3 inhibitior | + | 0.8025 | 80.25% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.8589 | 85.89% |
| P-glycoprotein inhibitior | - | 0.6641 | 66.41% |
| P-glycoprotein substrate | - | 0.7333 | 73.33% |
| CYP3A4 substrate | + | 0.6086 | 60.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8890 | 88.90% |
| CYP3A4 inhibition | - | 0.8145 | 81.45% |
| CYP2C9 inhibition | - | 0.7712 | 77.12% |
| CYP2C19 inhibition | - | 0.8115 | 81.15% |
| CYP2D6 inhibition | - | 0.9539 | 95.39% |
| CYP1A2 inhibition | + | 0.6791 | 67.91% |
| CYP2C8 inhibition | - | 0.7189 | 71.89% |
| CYP inhibitory promiscuity | - | 0.9552 | 95.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6026 | 60.26% |
| Eye corrosion | - | 0.9738 | 97.38% |
| Eye irritation | - | 0.8260 | 82.60% |
| Skin irritation | + | 0.5343 | 53.43% |
| Skin corrosion | - | 0.8726 | 87.26% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3722 | 37.22% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5428 | 54.28% |
| skin sensitisation | - | 0.6875 | 68.75% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.5277 | 52.77% |
| Acute Oral Toxicity (c) | III | 0.4699 | 46.99% |
| Estrogen receptor binding | + | 0.5786 | 57.86% |
| Androgen receptor binding | + | 0.6082 | 60.82% |
| Thyroid receptor binding | + | 0.6459 | 64.59% |
| Glucocorticoid receptor binding | + | 0.5960 | 59.60% |
| Aromatase binding | + | 0.6180 | 61.80% |
| PPAR gamma | + | 0.5918 | 59.18% |
| Honey bee toxicity | - | 0.6971 | 69.71% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9960 | 99.60% |
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 | 96.25% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.46% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.53% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.32% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.21% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.45% | 89.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.30% | 98.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.19% | 82.69% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 84.93% | 80.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.47% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.10% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.07% | 93.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.51% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.05% | 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 | 85094422 |
| LOTUS | LTS0262921 |
| wikiData | Q104200862 |