[3-(Acetyloxymethyl)-5-hydroxy-6,10-dimethyl-2,7-dioxo-4,5,6,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
| Internal ID | 1f3edb17-a527-42ae-9138-beeca598613b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | [3-(acetyloxymethyl)-5-hydroxy-6,10-dimethyl-2,7-dioxo-4,5,6,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H26O8/c1-10(2)20(25)29-19-17-14(9-27-13(5)22)21(26)28-16(17)8-11(3)6-7-15(23)12(4)18(19)24/h8,12,16,18-19,24H,1,6-7,9H2,2-5H3 |
| InChI Key | NSLJTGZGTOMNNG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26O8 |
| Molecular Weight | 406.40 g/mol |
| Exact Mass | 406.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 1.57 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [3-(Acetyloxymethyl)-5-hydroxy-6,10-dimethyl-2,7-dioxo-4,5,6,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/9467c820-81d3-11ee-8f99-65b8b77f1678.jpg "2D Structure of [3-(Acetyloxymethyl)-5-hydroxy-6,10-dimethyl-2,7-dioxo-4,5,6,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9664 | 96.64% |
| Caco-2 | + | 0.5417 | 54.17% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7158 | 71.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8482 | 84.82% |
| OATP1B3 inhibitior | + | 0.8901 | 89.01% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.7508 | 75.08% |
| P-glycoprotein inhibitior | + | 0.5782 | 57.82% |
| P-glycoprotein substrate | - | 0.6408 | 64.08% |
| CYP3A4 substrate | + | 0.6583 | 65.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9008 | 90.08% |
| CYP3A4 inhibition | - | 0.6278 | 62.78% |
| CYP2C9 inhibition | - | 0.7680 | 76.80% |
| CYP2C19 inhibition | - | 0.8198 | 81.98% |
| CYP2D6 inhibition | - | 0.9166 | 91.66% |
| CYP1A2 inhibition | + | 0.6068 | 60.68% |
| CYP2C8 inhibition | - | 0.6191 | 61.91% |
| CYP inhibitory promiscuity | - | 0.8881 | 88.81% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5844 | 58.44% |
| Eye corrosion | - | 0.9715 | 97.15% |
| Eye irritation | - | 0.8658 | 86.58% |
| Skin irritation | + | 0.5224 | 52.24% |
| Skin corrosion | - | 0.9114 | 91.14% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7802 | 78.02% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5464 | 54.64% |
| skin sensitisation | - | 0.8494 | 84.94% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.7978 | 79.78% |
| Acute Oral Toxicity (c) | III | 0.5974 | 59.74% |
| Estrogen receptor binding | + | 0.5661 | 56.61% |
| Androgen receptor binding | + | 0.5389 | 53.89% |
| Thyroid receptor binding | - | 0.6126 | 61.26% |
| Glucocorticoid receptor binding | + | 0.7526 | 75.26% |
| Aromatase binding | - | 0.5573 | 55.73% |
| PPAR gamma | + | 0.6874 | 68.74% |
| Honey bee toxicity | - | 0.7280 | 72.80% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9543 | 95.43% |
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 | 95.89% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.11% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.18% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.74% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.78% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.44% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.76% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.89% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.24% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.79% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.89% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.81% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162897236 |
| LOTUS | LTS0211732 |
| wikiData | Q105185114 |