9-Acetoxyfukinanolide
| Internal ID | 7c78fcb9-5aba-4499-b622-15ddb7439efe |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [(1R,2R,3aR,4S,7aS)-3a,4-dimethyl-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] acetate |
| SMILES (Canonical) | CC1CCCC2C1(CC3(C2OC(=O)C)C(=C)COC3=O)C |
| SMILES (Isomeric) | C[C@H]1CCC[C@H]2[C@@]1(C[C@]3([C@@H]2OC(=O)C)C(=C)COC3=O)C |
| InChI | InChI=1S/C17H24O4/c1-10-6-5-7-13-14(21-12(3)18)17(9-16(10,13)4)11(2)8-20-15(17)19/h10,13-14H,2,5-9H2,1,3-4H3/t10-,13+,14+,16+,17+/m0/s1 |
| InChI Key | ZZZDGYZKGIPSPD-MGNHCAFKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H24O4 |
| Molecular Weight | 292.40 g/mol |
| Exact Mass | 292.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.86 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| CHEBI:172143 |
| 35945-70-1 |
| [(1R,2R,3aR,4S,7aS)-3a,4-dimethyl-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9917 | 99.17% |
| Caco-2 | + | 0.8172 | 81.72% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6815 | 68.15% |
| OATP2B1 inhibitior | - | 0.8560 | 85.60% |
| OATP1B1 inhibitior | + | 0.9055 | 90.55% |
| OATP1B3 inhibitior | + | 0.8936 | 89.36% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.8969 | 89.69% |
| P-glycoprotein inhibitior | - | 0.7502 | 75.02% |
| P-glycoprotein substrate | - | 0.8814 | 88.14% |
| CYP3A4 substrate | + | 0.6227 | 62.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8583 | 85.83% |
| CYP3A4 inhibition | - | 0.7309 | 73.09% |
| CYP2C9 inhibition | - | 0.7581 | 75.81% |
| CYP2C19 inhibition | - | 0.7903 | 79.03% |
| CYP2D6 inhibition | - | 0.9368 | 93.68% |
| CYP1A2 inhibition | + | 0.6820 | 68.20% |
| CYP2C8 inhibition | - | 0.7671 | 76.71% |
| CYP inhibitory promiscuity | - | 0.8238 | 82.38% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5836 | 58.36% |
| Eye corrosion | - | 0.9725 | 97.25% |
| Eye irritation | - | 0.7579 | 75.79% |
| Skin irritation | + | 0.5108 | 51.08% |
| Skin corrosion | - | 0.9269 | 92.69% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7686 | 76.86% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6723 | 67.23% |
| skin sensitisation | - | 0.7786 | 77.86% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.8014 | 80.14% |
| Acute Oral Toxicity (c) | III | 0.5475 | 54.75% |
| Estrogen receptor binding | + | 0.7383 | 73.83% |
| Androgen receptor binding | + | 0.5984 | 59.84% |
| Thyroid receptor binding | - | 0.5397 | 53.97% |
| Glucocorticoid receptor binding | + | 0.5929 | 59.29% |
| Aromatase binding | + | 0.5441 | 54.41% |
| PPAR gamma | - | 0.6334 | 63.34% |
| Honey bee toxicity | - | 0.7722 | 77.22% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5050 | 50.50% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.24% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.85% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.32% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.30% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.24% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.31% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.30% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.91% | 85.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.70% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.10% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.65% | 92.94% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.79% | 92.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.70% | 96.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.93% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.88% | 97.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.72% | 97.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.00% | 97.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.96% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.94% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.88% | 95.89% |
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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| PubChem | 5320805 |
| NPASS | NPC125832 |
| LOTUS | LTS0198248 |
| wikiData | Q105387208 |