2-[3,8-Dimethyl-5-propan-2-yl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | fcfeac1e-6a0e-484e-8482-477a073b4718 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 2-[3,8-dimethyl-5-propan-2-yl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1=CC2=C(C=C1OC3C(C(C(C(O3)CO)O)O)O)C(=C(C=C2C(C)C)OC4C(C(C(C(O4)CO)O)O)O)C |
| SMILES (Isomeric) | CC1=CC2=C(C=C1OC3C(C(C(C(O3)CO)O)O)O)C(=C(C=C2C(C)C)OC4C(C(C(C(O4)CO)O)O)O)C |
| InChI | InChI=1S/C27H38O12/c1-10(2)13-6-17(37-27-25(35)23(33)21(31)19(9-29)39-27)12(4)14-7-16(11(3)5-15(13)14)36-26-24(34)22(32)20(30)18(8-28)38-26/h5-7,10,18-35H,8-9H2,1-4H3 |
| InChI Key | OLIORBRJIHGQPQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H38O12 |
| Molecular Weight | 554.60 g/mol |
| Exact Mass | 554.23632664 g/mol |
| Topological Polar Surface Area (TPSA) | 199.00 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of 2-[3,8-Dimethyl-5-propan-2-yl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/6bb9d640-85e3-11ee-b49a-e14ca32bc5c1.jpg "2D Structure of 2-[3,8-Dimethyl-5-propan-2-yl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.60% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.02% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.28% | 89.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.21% | 89.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.84% | 94.73% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.54% | 96.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.10% | 94.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.83% | 97.36% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.91% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.14% | 95.56% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 83.83% | 83.57% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.55% | 86.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.03% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.64% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.13% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.70% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.44% | 99.15% |
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.
| Alangium premnifolium |
| PubChem | 162920296 |
| LOTUS | LTS0077150 |
| wikiData | Q105193992 |