Rosellisin
| Internal ID | 78783709-aeb7-4fdb-ace7-4f74bf2f876e |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | methyl (E)-3-[3,5-bis(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoate |
| SMILES (Canonical) | COC1=C(C(=O)OC(=C1CO)C=CC(=O)OC)CO |
| SMILES (Isomeric) | COC1=C(C(=O)OC(=C1CO)/C=C/C(=O)OC)CO |
| InChI | InChI=1S/C12H14O7/c1-17-10(15)4-3-9-7(5-13)11(18-2)8(6-14)12(16)19-9/h3-4,13-14H,5-6H2,1-2H3/b4-3+ |
| InChI Key | UWAPCCUFQCTXOV-ONEGZZNKSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C12H14O7 |
| Molecular Weight | 270.23 g/mol |
| Exact Mass | 270.07395278 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | -0.18 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| methyl (E)-3-[3,5-bis(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoate |
| methyl (E)-3-(3,5-bis(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl)prop-2-enoate |
| RefChem:379338 |
| 61486-68-8 |
| NSC263672 |
| CHEMBL4083296 |
| BS-1224 |
| NSC-263672 |
| DB-322052 |
| (E)-3-[3,5-BIS(HYDROXYMETHYL)-4-METHOXY-2-OXO-2H-PYRAN-6-YL ]PROPENOIC ACID METHYL ESTER |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8497 | 84.97% |
| Caco-2 | + | 0.5531 | 55.31% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8677 | 86.77% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8933 | 89.33% |
| OATP1B3 inhibitior | + | 0.9490 | 94.90% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7705 | 77.05% |
| P-glycoprotein inhibitior | - | 0.9093 | 90.93% |
| P-glycoprotein substrate | - | 0.8972 | 89.72% |
| CYP3A4 substrate | - | 0.5146 | 51.46% |
| CYP2C9 substrate | - | 0.8050 | 80.50% |
| CYP2D6 substrate | - | 0.8763 | 87.63% |
| CYP3A4 inhibition | - | 0.7782 | 77.82% |
| CYP2C9 inhibition | - | 0.7683 | 76.83% |
| CYP2C19 inhibition | - | 0.5657 | 56.57% |
| CYP2D6 inhibition | - | 0.9193 | 91.93% |
| CYP1A2 inhibition | - | 0.7807 | 78.07% |
| CYP2C8 inhibition | - | 0.8611 | 86.11% |
| CYP inhibitory promiscuity | - | 0.7287 | 72.87% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8281 | 82.81% |
| Carcinogenicity (trinary) | Non-required | 0.7740 | 77.40% |
| Eye corrosion | - | 0.9699 | 96.99% |
| Eye irritation | + | 0.5461 | 54.61% |
| Skin irritation | - | 0.8069 | 80.69% |
| Skin corrosion | - | 0.9615 | 96.15% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6821 | 68.21% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.5444 | 54.44% |
| skin sensitisation | - | 0.7162 | 71.62% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5419 | 54.19% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6794 | 67.94% |
| Acute Oral Toxicity (c) | III | 0.6979 | 69.79% |
| Estrogen receptor binding | + | 0.8514 | 85.14% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.6250 | 62.50% |
| Glucocorticoid receptor binding | + | 0.7684 | 76.84% |
| Aromatase binding | + | 0.7263 | 72.63% |
| PPAR gamma | + | 0.7103 | 71.03% |
| Honey bee toxicity | - | 0.9235 | 92.35% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.8905 | 89.05% |
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 | 93.04% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.42% | 89.34% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.50% | 96.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.50% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.76% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.07% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.98% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.92% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.59% | 83.82% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.52% | 86.92% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.00% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.93% | 94.73% |
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 | 5358551 |
| LOTUS | LTS0141065 |
| wikiData | Q104395829 |