[(3aS,5aR,7S,8aR,9R,9aR)-7-hydroxy-1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-9-yl] 2-methylprop-2-enoate
| Internal ID | 5626b9ee-18f2-4008-a4b6-cf54f67333be |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones |
| IUPAC Name | [(3aS,5aR,7S,8aR,9R,9aR)-7-hydroxy-1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-9-yl] 2-methylprop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H22O5/c1-8(2)18(21)24-17-15-10(4)13(20)7-12(15)9(3)6-14-16(17)11(5)19(22)23-14/h12-17,20H,1,3-7H2,2H3/t12-,13-,14-,15-,16+,17+/m0/s1 |
| InChI Key | ZQBZOPWDBPOXPR-NQLMQOPMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H22O5 |
| Molecular Weight | 330.40 g/mol |
| Exact Mass | 330.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.09 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(3aS,5aR,7S,8aR,9R,9aR)-7-hydroxy-1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-9-yl] 2-methylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/556c6350-86b0-11ee-950c-23bc45d86e0d.jpg "2D Structure of [(3aS,5aR,7S,8aR,9R,9aR)-7-hydroxy-1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-9-yl] 2-methylprop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9881 | 98.81% |
| Caco-2 | - | 0.5938 | 59.38% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5963 | 59.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8920 | 89.20% |
| OATP1B3 inhibitior | + | 0.9571 | 95.71% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9110 | 91.10% |
| P-glycoprotein inhibitior | - | 0.8162 | 81.62% |
| P-glycoprotein substrate | - | 0.6615 | 66.15% |
| CYP3A4 substrate | + | 0.6323 | 63.23% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8451 | 84.51% |
| CYP3A4 inhibition | - | 0.7961 | 79.61% |
| CYP2C9 inhibition | - | 0.9089 | 90.89% |
| CYP2C19 inhibition | - | 0.8295 | 82.95% |
| CYP2D6 inhibition | - | 0.9489 | 94.89% |
| CYP1A2 inhibition | - | 0.7890 | 78.90% |
| CYP2C8 inhibition | - | 0.8240 | 82.40% |
| CYP inhibitory promiscuity | - | 0.9228 | 92.28% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9225 | 92.25% |
| Carcinogenicity (trinary) | Non-required | 0.4913 | 49.13% |
| Eye corrosion | - | 0.8851 | 88.51% |
| Eye irritation | - | 0.5918 | 59.18% |
| Skin irritation | - | 0.6135 | 61.35% |
| Skin corrosion | - | 0.8667 | 86.67% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7070 | 70.70% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.7440 | 74.40% |
| skin sensitisation | - | 0.7397 | 73.97% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.7947 | 79.47% |
| Acute Oral Toxicity (c) | III | 0.3671 | 36.71% |
| Estrogen receptor binding | + | 0.5872 | 58.72% |
| Androgen receptor binding | + | 0.5721 | 57.21% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.5845 | 58.45% |
| Aromatase binding | - | 0.7048 | 70.48% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.6201 | 62.01% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9387 | 93.87% |
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 | 95.47% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.44% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.33% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.73% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.48% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.23% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.47% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.59% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.05% | 90.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.34% | 93.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.75% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.31% | 91.49% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.16% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 9996732 |
| LOTUS | LTS0117207 |
| wikiData | Q105381384 |