[9a-(3-hydroxyprop-1-en-2-yl)-3a,5a-dimethyl-2,8-dioxo-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-4-yl] acetate
| Internal ID | 2550b93a-a186-4f8d-9c80-69076462d75d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [9a-(3-hydroxyprop-1-en-2-yl)-3a,5a-dimethyl-2,8-dioxo-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-4-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O6/c1-12(2)15-7-17(25)16-8-22(13(3)11-23)21(6,10-19(26)28-22)18(27-14(4)24)9-20(15,16)5/h8,12,15,18,23H,3,7,9-11H2,1-2,4-6H3 |
| InChI Key | STMKHZRFNMEWNB-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H30O6 |
| Molecular Weight | 390.50 g/mol |
| Exact Mass | 390.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.74 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [9a-(3-hydroxyprop-1-en-2-yl)-3a,5a-dimethyl-2,8-dioxo-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/7ede4f70-86de-11ee-9c50-73f5e66dc181.jpg "2D Structure of [9a-(3-hydroxyprop-1-en-2-yl)-3a,5a-dimethyl-2,8-dioxo-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[5,6-b]furan-4-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9853 | 98.53% |
| Caco-2 | + | 0.6184 | 61.84% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7147 | 71.47% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8337 | 83.37% |
| OATP1B3 inhibitior | + | 0.8479 | 84.79% |
| MATE1 inhibitior | - | 0.7412 | 74.12% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.5710 | 57.10% |
| P-glycoprotein inhibitior | - | 0.4656 | 46.56% |
| P-glycoprotein substrate | - | 0.6089 | 60.89% |
| CYP3A4 substrate | + | 0.6560 | 65.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9012 | 90.12% |
| CYP3A4 inhibition | - | 0.5876 | 58.76% |
| CYP2C9 inhibition | - | 0.6976 | 69.76% |
| CYP2C19 inhibition | - | 0.8161 | 81.61% |
| CYP2D6 inhibition | - | 0.9558 | 95.58% |
| CYP1A2 inhibition | - | 0.6270 | 62.70% |
| CYP2C8 inhibition | - | 0.6384 | 63.84% |
| CYP inhibitory promiscuity | - | 0.9177 | 91.77% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5809 | 58.09% |
| Eye corrosion | - | 0.9782 | 97.82% |
| Eye irritation | - | 0.8461 | 84.61% |
| Skin irritation | - | 0.5929 | 59.29% |
| Skin corrosion | - | 0.9381 | 93.81% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4801 | 48.01% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.6262 | 62.62% |
| skin sensitisation | - | 0.7697 | 76.97% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.7742 | 77.42% |
| Acute Oral Toxicity (c) | III | 0.4559 | 45.59% |
| Estrogen receptor binding | + | 0.6455 | 64.55% |
| Androgen receptor binding | + | 0.6284 | 62.84% |
| Thyroid receptor binding | + | 0.6425 | 64.25% |
| Glucocorticoid receptor binding | + | 0.7050 | 70.50% |
| Aromatase binding | + | 0.7311 | 73.11% |
| PPAR gamma | - | 0.5108 | 51.08% |
| Honey bee toxicity | - | 0.6551 | 65.51% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5450 | 54.50% |
| Fish aquatic toxicity | + | 0.9930 | 99.30% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.97% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.66% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.43% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.34% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.55% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.53% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.17% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.96% | 91.19% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.35% | 97.79% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.08% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.88% | 97.09% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 83.34% | 80.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.22% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.47% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.19% | 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 | 162952529 |
| LOTUS | LTS0018242 |
| wikiData | Q104197637 |