[3,6-Dimethyl-2,7-dioxo-9-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate
| Internal ID | 5f94ab61-cb14-4e13-a722-bba74a58325c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | [3,6-dimethyl-2,7-dioxo-9-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate |
| SMILES (Canonical) | CC1C2C(CC(=C3C(C2OC1=O)C(=CC3=O)COC4C(C(C(C(O4)CO)O)O)O)C)OC(=O)C(=C)C |
| SMILES (Isomeric) | CC1C2C(CC(=C3C(C2OC1=O)C(=CC3=O)COC4C(C(C(C(O4)CO)O)O)O)C)OC(=O)C(=C)C |
| InChI | InChI=1S/C25H32O11/c1-9(2)23(31)34-14-5-10(3)16-13(27)6-12(18(16)22-17(14)11(4)24(32)36-22)8-33-25-21(30)20(29)19(28)15(7-26)35-25/h6,11,14-15,17-22,25-26,28-30H,1,5,7-8H2,2-4H3 |
| InChI Key | BOLVUKQTMQVTQI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H32O11 |
| Molecular Weight | 508.50 g/mol |
| Exact Mass | 508.19446183 g/mol |
| Topological Polar Surface Area (TPSA) | 169.00 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | -0.69 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [3,6-Dimethyl-2,7-dioxo-9-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/220ace50-84e6-11ee-b0da-47d0caa9e8ec.jpg "2D Structure of [3,6-Dimethyl-2,7-dioxo-9-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6029 | 60.29% |
| Caco-2 | - | 0.8127 | 81.27% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7053 | 70.53% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8603 | 86.03% |
| OATP1B3 inhibitior | + | 0.9127 | 91.27% |
| MATE1 inhibitior | - | 0.9012 | 90.12% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.5628 | 56.28% |
| P-glycoprotein inhibitior | - | 0.4935 | 49.35% |
| P-glycoprotein substrate | - | 0.5263 | 52.63% |
| CYP3A4 substrate | + | 0.6648 | 66.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9005 | 90.05% |
| CYP3A4 inhibition | - | 0.7953 | 79.53% |
| CYP2C9 inhibition | - | 0.8199 | 81.99% |
| CYP2C19 inhibition | - | 0.8155 | 81.55% |
| CYP2D6 inhibition | - | 0.9309 | 93.09% |
| CYP1A2 inhibition | - | 0.8223 | 82.23% |
| CYP2C8 inhibition | - | 0.5707 | 57.07% |
| CYP inhibitory promiscuity | - | 0.8857 | 88.57% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6153 | 61.53% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.9318 | 93.18% |
| Skin irritation | - | 0.7196 | 71.96% |
| Skin corrosion | - | 0.9366 | 93.66% |
| Ames mutagenesis | - | 0.6282 | 62.82% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3828 | 38.28% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5157 | 51.57% |
| skin sensitisation | - | 0.8471 | 84.71% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.7202 | 72.02% |
| Acute Oral Toxicity (c) | III | 0.5653 | 56.53% |
| Estrogen receptor binding | + | 0.7063 | 70.63% |
| Androgen receptor binding | + | 0.6771 | 67.71% |
| Thyroid receptor binding | - | 0.5793 | 57.93% |
| Glucocorticoid receptor binding | + | 0.6371 | 63.71% |
| Aromatase binding | - | 0.5159 | 51.59% |
| PPAR gamma | + | 0.6128 | 61.28% |
| Honey bee toxicity | - | 0.6640 | 66.40% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6950 | 69.50% |
| Fish aquatic toxicity | + | 0.8864 | 88.64% |
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 | 96.97% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.92% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.89% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.58% | 96.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 90.35% | 94.80% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.09% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.88% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.68% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.74% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.34% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.24% | 94.73% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.13% | 93.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.39% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.46% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.30% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.26% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.15% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.12% | 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 | 14355779 |
| LOTUS | LTS0048683 |
| wikiData | Q105341151 |