2-[5-[4-hydroxy-5,8a-dimethyl-2-methylidene-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 611b7a39-abab-4b41-adf0-bbeb90fa110a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | 2-[5-[4-hydroxy-5,8a-dimethyl-2-methylidene-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC(=CCOC1C(C(C(C(O1)CO)O)O)O)CCC2C(=C)CC(C3C2(CCCC3(C)COC4C(C(C(C(O4)CO)O)O)O)C)O |
| SMILES (Isomeric) | CC(=CCOC1C(C(C(C(O1)CO)O)O)O)CCC2C(=C)CC(C3C2(CCCC3(C)COC4C(C(C(C(O4)CO)O)O)O)C)O |
| InChI | InChI=1S/C32H54O13/c1-16(8-11-42-29-26(40)24(38)22(36)20(13-33)44-29)6-7-18-17(2)12-19(35)28-31(3,9-5-10-32(18,28)4)15-43-30-27(41)25(39)23(37)21(14-34)45-30/h8,18-30,33-41H,2,5-7,9-15H2,1,3-4H3 |
| InChI Key | JMXAFLJTHJFRNR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H54O13 |
| Molecular Weight | 646.80 g/mol |
| Exact Mass | 646.35644177 g/mol |
| Topological Polar Surface Area (TPSA) | 219.00 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of 2-[5-[4-hydroxy-5,8a-dimethyl-2-methylidene-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/66f1a260-8747-11ee-89b9-89da9c954d5d.jpg "2D Structure of 2-[5-[4-hydroxy-5,8a-dimethyl-2-methylidene-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-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 | 98.70% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.86% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.77% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.25% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.80% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.30% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.79% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.43% | 97.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.76% | 97.93% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 87.24% | 99.43% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.92% | 95.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.60% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.93% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.74% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.66% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.16% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.06% | 94.73% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.03% | 91.24% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.26% | 95.83% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.05% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.04% | 85.14% |
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.
| Mitraria coccinea |
| PubChem | 162926493 |
| LOTUS | LTS0164919 |
| wikiData | Q105131724 |