(5,6-Dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl) 2-methylbut-2-enoate
| Internal ID | 97574d13-92bc-43a6-bfc1-c822f63b3753 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | (5,6-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl) 2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H26O7/c1-6-11(3)18(23)27-16-15-12(4)19(24)26-13(15)9-10(2)7-8-14(21)20(5,25)17(16)22/h6-8,10,13,15-17,22,25H,4,9H2,1-3,5H3 |
| InChI Key | SCAGJTZGIMYASS-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H26O7 |
| Molecular Weight | 378.40 g/mol |
| Exact Mass | 378.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.24 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (5,6-Dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl) 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/6d68bdf0-8795-11ee-a12e-4f6b6bd1332b.jpg "2D Structure of (5,6-Dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl) 2-methylbut-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9491 | 94.91% |
| Caco-2 | + | 0.5146 | 51.46% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5847 | 58.47% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8277 | 82.77% |
| OATP1B3 inhibitior | + | 0.9004 | 90.04% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7818 | 78.18% |
| P-glycoprotein inhibitior | - | 0.5300 | 53.00% |
| P-glycoprotein substrate | - | 0.6781 | 67.81% |
| CYP3A4 substrate | + | 0.6454 | 64.54% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9058 | 90.58% |
| CYP3A4 inhibition | - | 0.7545 | 75.45% |
| CYP2C9 inhibition | - | 0.8961 | 89.61% |
| CYP2C19 inhibition | - | 0.8636 | 86.36% |
| CYP2D6 inhibition | - | 0.9480 | 94.80% |
| CYP1A2 inhibition | - | 0.7953 | 79.53% |
| CYP2C8 inhibition | - | 0.7388 | 73.88% |
| CYP inhibitory promiscuity | - | 0.9385 | 93.85% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9043 | 90.43% |
| Carcinogenicity (trinary) | Non-required | 0.4311 | 43.11% |
| Eye corrosion | - | 0.9677 | 96.77% |
| Eye irritation | - | 0.9371 | 93.71% |
| Skin irritation | - | 0.6326 | 63.26% |
| Skin corrosion | - | 0.9037 | 90.37% |
| Ames mutagenesis | - | 0.6454 | 64.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4627 | 46.27% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.8125 | 81.25% |
| skin sensitisation | - | 0.6809 | 68.09% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5822 | 58.22% |
| Acute Oral Toxicity (c) | IV | 0.4103 | 41.03% |
| Estrogen receptor binding | + | 0.7112 | 71.12% |
| Androgen receptor binding | - | 0.5102 | 51.02% |
| Thyroid receptor binding | + | 0.6172 | 61.72% |
| Glucocorticoid receptor binding | + | 0.7058 | 70.58% |
| Aromatase binding | - | 0.5062 | 50.62% |
| PPAR gamma | + | 0.5918 | 59.18% |
| Honey bee toxicity | - | 0.6304 | 63.04% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9489 | 94.89% |
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 | 98.87% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.50% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.59% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.35% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.41% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.12% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.14% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.15% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.68% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.31% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.60% | 92.94% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.23% | 89.34% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.56% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.67% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.57% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.01% | 97.14% |
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 | 163008975 |
| LOTUS | LTS0209661 |
| wikiData | Q105249829 |