[9-Acetyloxy-5'-(furan-3-yl)-7-methyl-2'-oxospiro[1,3,4,5,5a,7,8,9-octahydronaphtho[1,8a-b]oxete-6,3'-oxolane]-2a-yl]methyl acetate
| Internal ID | 6bf6a45a-c365-4362-a623-11840db8e9ff |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [9-acetyloxy-5'-(furan-3-yl)-7-methyl-2'-oxospiro[1,3,4,5,5a,7,8,9-octahydronaphtho[1,8a-b]oxete-6,3'-oxolane]-2a-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H30O8/c1-14-9-20(31-16(3)26)24-13-30-22(24,12-29-15(2)25)7-4-5-19(24)23(14)10-18(32-21(23)27)17-6-8-28-11-17/h6,8,11,14,18-20H,4-5,7,9-10,12-13H2,1-3H3 |
| InChI Key | USJOKJNZACCFKR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30O8 |
| Molecular Weight | 446.50 g/mol |
| Exact Mass | 446.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.34 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [9-Acetyloxy-5'-(furan-3-yl)-7-methyl-2'-oxospiro[1,3,4,5,5a,7,8,9-octahydronaphtho[1,8a-b]oxete-6,3'-oxolane]-2a-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/491cbfc0-85d5-11ee-a327-cd378599a759.jpg "2D Structure of [9-Acetyloxy-5'-(furan-3-yl)-7-methyl-2'-oxospiro[1,3,4,5,5a,7,8,9-octahydronaphtho[1,8a-b]oxete-6,3'-oxolane]-2a-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9814 | 98.14% |
| Caco-2 | - | 0.6933 | 69.33% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7624 | 76.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7254 | 72.54% |
| OATP1B3 inhibitior | + | 0.9168 | 91.68% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8479 | 84.79% |
| P-glycoprotein inhibitior | + | 0.6284 | 62.84% |
| P-glycoprotein substrate | - | 0.5669 | 56.69% |
| CYP3A4 substrate | + | 0.6735 | 67.35% |
| CYP2C9 substrate | - | 0.5979 | 59.79% |
| CYP2D6 substrate | - | 0.8337 | 83.37% |
| CYP3A4 inhibition | - | 0.6628 | 66.28% |
| CYP2C9 inhibition | - | 0.6637 | 66.37% |
| CYP2C19 inhibition | - | 0.6185 | 61.85% |
| CYP2D6 inhibition | - | 0.9286 | 92.86% |
| CYP1A2 inhibition | - | 0.9105 | 91.05% |
| CYP2C8 inhibition | + | 0.6127 | 61.27% |
| CYP inhibitory promiscuity | - | 0.8023 | 80.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4493 | 44.93% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | - | 0.9082 | 90.82% |
| Skin irritation | - | 0.8091 | 80.91% |
| Skin corrosion | - | 0.9444 | 94.44% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7611 | 76.11% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.9118 | 91.18% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6311 | 63.11% |
| Acute Oral Toxicity (c) | III | 0.5450 | 54.50% |
| Estrogen receptor binding | + | 0.9173 | 91.73% |
| Androgen receptor binding | + | 0.6729 | 67.29% |
| Thyroid receptor binding | + | 0.5524 | 55.24% |
| Glucocorticoid receptor binding | + | 0.8554 | 85.54% |
| Aromatase binding | + | 0.6765 | 67.65% |
| PPAR gamma | + | 0.5722 | 57.22% |
| Honey bee toxicity | - | 0.8133 | 81.33% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9872 | 98.72% |
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 | 97.17% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.50% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.69% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.08% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.77% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.53% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.64% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.48% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.84% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.39% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.62% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.29% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.16% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.74% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.55% | 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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| There are no matching plants. |
| PubChem | 73816736 |
| LOTUS | LTS0245400 |
| wikiData | Q105278237 |