[6-methyl-3-methylidene-2,7-dioxo-9-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate
| Internal ID | 4cdc09c6-e4bd-4eff-9d7f-093c65269691 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | [6-methyl-3-methylidene-2,7-dioxo-9-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H30O11/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/h6,14-15,17-22,25-26,28-30H,1,4-5,7-8H2,2-3H3 |
| InChI Key | DLVGAIIHVCTEDF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H30O11 |
| Molecular Weight | 506.50 g/mol |
| Exact Mass | 506.17881177 g/mol |
| Topological Polar Surface Area (TPSA) | 169.00 Ų |
| XlogP | -0.80 |
| Atomic LogP (AlogP) | -0.77 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [6-methyl-3-methylidene-2,7-dioxo-9-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/c3aa48a0-859e-11ee-94b2-030a9d067bd2.jpg "2D Structure of [6-methyl-3-methylidene-2,7-dioxo-9-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5952 | 59.52% |
| Caco-2 | - | 0.8288 | 82.88% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.7245 | 72.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8609 | 86.09% |
| OATP1B3 inhibitior | + | 0.9361 | 93.61% |
| MATE1 inhibitior | - | 0.9012 | 90.12% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5334 | 53.34% |
| P-glycoprotein inhibitior | - | 0.5085 | 50.85% |
| P-glycoprotein substrate | - | 0.5620 | 56.20% |
| CYP3A4 substrate | + | 0.6661 | 66.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8986 | 89.86% |
| CYP3A4 inhibition | - | 0.8561 | 85.61% |
| CYP2C9 inhibition | - | 0.8508 | 85.08% |
| CYP2C19 inhibition | - | 0.8125 | 81.25% |
| CYP2D6 inhibition | - | 0.9206 | 92.06% |
| CYP1A2 inhibition | - | 0.8601 | 86.01% |
| CYP2C8 inhibition | + | 0.5140 | 51.40% |
| CYP inhibitory promiscuity | - | 0.8801 | 88.01% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6655 | 66.55% |
| Eye corrosion | - | 0.9823 | 98.23% |
| Eye irritation | - | 0.9289 | 92.89% |
| Skin irritation | - | 0.7473 | 74.73% |
| Skin corrosion | - | 0.9354 | 93.54% |
| Ames mutagenesis | - | 0.7354 | 73.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7588 | 75.88% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5091 | 50.91% |
| skin sensitisation | - | 0.8421 | 84.21% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.8532 | 85.32% |
| Acute Oral Toxicity (c) | III | 0.4952 | 49.52% |
| Estrogen receptor binding | + | 0.7469 | 74.69% |
| Androgen receptor binding | + | 0.6951 | 69.51% |
| Thyroid receptor binding | - | 0.5531 | 55.31% |
| Glucocorticoid receptor binding | + | 0.6396 | 63.96% |
| Aromatase binding | - | 0.5271 | 52.71% |
| PPAR gamma | + | 0.6434 | 64.34% |
| Honey bee toxicity | - | 0.6806 | 68.06% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6850 | 68.50% |
| Fish aquatic toxicity | + | 0.8799 | 87.99% |
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 | 97.16% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.40% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.35% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.43% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.70% | 94.73% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.21% | 97.36% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.93% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.89% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.83% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.74% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.56% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.49% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.78% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.46% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.39% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.31% | 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 | 14355781 |
| LOTUS | LTS0038814 |
| wikiData | Q104984719 |