(3S,4S)-3-(hydroxymethyl)-4-[(7-methoxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
| Internal ID | 699f80ea-50b4-4a9f-a767-5faf168e527a |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | (3S,4S)-3-(hydroxymethyl)-4-[(7-methoxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one |
| SMILES (Canonical) | COC1=CC(=CC2=C1OCO2)C(C3COC(=O)C3CO)C4=CC(=C(C(=C4)OC)OC)OC |
| SMILES (Isomeric) | COC1=CC(=CC2=C1OCO2)C([C@@H]3COC(=O)[C@@H]3CO)C4=CC(=C(C(=C4)OC)OC)OC |
| InChI | InChI=1S/C23H26O9/c1-26-16-5-12(6-17(27-2)21(16)29-4)20(15-10-30-23(25)14(15)9-24)13-7-18(28-3)22-19(8-13)31-11-32-22/h5-8,14-15,20,24H,9-11H2,1-4H3/t14-,15-,20?/m1/s1 |
| InChI Key | XQWLRAUXZRVNAY-YNCRUDOASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H26O9 |
| Molecular Weight | 446.40 g/mol |
| Exact Mass | 446.15768240 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of (3S,4S)-3-(hydroxymethyl)-4-[(7-methoxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/2da26b10-85bc-11ee-baef-8fc3216dd3c4.jpg "2D Structure of (3S,4S)-3-(hydroxymethyl)-4-[(7-methoxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 97.20% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.74% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.42% | 91.11% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 93.73% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.37% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.95% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.58% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.44% | 96.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 89.18% | 89.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.61% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.72% | 86.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.65% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.47% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.02% | 94.80% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.00% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.00% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.98% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.11% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.93% | 97.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.66% | 97.25% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.53% | 99.18% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 82.44% | 82.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.37% | 98.75% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.02% | 89.62% |
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.
To see more specific details click the taxa you are interested in.
| Dryopteris campyloptera |
| Dryopteris dickinsii |
| Dryopteris polylepis |
| Peperomia blanda |
| PubChem | 11655244 |
| LOTUS | LTS0088965 |
| wikiData | Q27106633 |