[(1S,3aS,5R,5aS,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,5-b]furan-9-yl] acetate
| Internal ID | 4b2d04ce-4d82-458b-ad6e-4ab74a48e4f3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones |
| IUPAC Name | [(1S,3aS,5R,5aS,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,5-b]furan-9-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H24O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h8-9,11-12,14-15H,5-7H2,1-4H3/t8-,9+,11+,12+,14-,15+,17+/m1/s1 |
| InChI Key | SLDGZDXXRTZQAQ-BCTJFDFGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H24O5 |
| Molecular Weight | 308.40 g/mol |
| Exact Mass | 308.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.12 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of [(1S,3aS,5R,5aS,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,5-b]furan-9-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f73a4e50-8248-11ee-86c8-7da8b5c0c85f.jpg "2D Structure of [(1S,3aS,5R,5aS,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,5-b]furan-9-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9781 | 97.81% |
| Caco-2 | + | 0.7857 | 78.57% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5689 | 56.89% |
| OATP2B1 inhibitior | - | 0.8541 | 85.41% |
| OATP1B1 inhibitior | + | 0.9054 | 90.54% |
| OATP1B3 inhibitior | + | 0.9551 | 95.51% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.8549 | 85.49% |
| P-glycoprotein inhibitior | - | 0.6540 | 65.40% |
| P-glycoprotein substrate | - | 0.8260 | 82.60% |
| CYP3A4 substrate | + | 0.6415 | 64.15% |
| CYP2C9 substrate | - | 0.6063 | 60.63% |
| CYP2D6 substrate | - | 0.8542 | 85.42% |
| CYP3A4 inhibition | - | 0.8910 | 89.10% |
| CYP2C9 inhibition | - | 0.8443 | 84.43% |
| CYP2C19 inhibition | - | 0.8363 | 83.63% |
| CYP2D6 inhibition | - | 0.9679 | 96.79% |
| CYP1A2 inhibition | - | 0.6091 | 60.91% |
| CYP2C8 inhibition | - | 0.7341 | 73.41% |
| CYP inhibitory promiscuity | - | 0.9828 | 98.28% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6817 | 68.17% |
| Eye corrosion | - | 0.9592 | 95.92% |
| Eye irritation | - | 0.8614 | 86.14% |
| Skin irritation | - | 0.5703 | 57.03% |
| Skin corrosion | - | 0.7633 | 76.33% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5677 | 56.77% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.7408 | 74.08% |
| skin sensitisation | - | 0.8600 | 86.00% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6573 | 65.73% |
| Acute Oral Toxicity (c) | III | 0.4794 | 47.94% |
| Estrogen receptor binding | + | 0.7442 | 74.42% |
| Androgen receptor binding | + | 0.5470 | 54.70% |
| Thyroid receptor binding | - | 0.5398 | 53.98% |
| Glucocorticoid receptor binding | - | 0.5409 | 54.09% |
| Aromatase binding | - | 0.6305 | 63.05% |
| PPAR gamma | - | 0.5511 | 55.11% |
| Honey bee toxicity | - | 0.8249 | 82.49% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9640 | 96.40% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.33% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.41% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.37% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.46% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.33% | 92.94% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.32% | 97.79% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.14% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.88% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.59% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.32% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.08% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.86% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.58% | 93.04% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.06% | 94.80% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162906383 |
| LOTUS | LTS0176348 |
| wikiData | Q105255220 |