2-[4,5-dihydroxy-2-[[3-hydroxy-2-(3-hydroxyprop-1-en-2-yl)-6,6,9a-trimethyl-2,3,3a,4,5,5a,7,8,9,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | 0bc4a0c7-61e0-4a79-b4a1-339258ba0ee0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | 2-[4,5-dihydroxy-2-[[3-hydroxy-2-(3-hydroxyprop-1-en-2-yl)-6,6,9a-trimethyl-2,3,3a,4,5,5a,7,8,9,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H52O12/c1-13(11-32)16-10-17-15(22(16)35)6-7-19-30(3,4)20(8-9-31(17,19)5)42-29-27(25(38)23(36)18(12-33)41-29)43-28-26(39)24(37)21(34)14(2)40-28/h14-29,32-39H,1,6-12H2,2-5H3 |
| InChI Key | QHYMJEOZZXVMGS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H52O12 |
| Molecular Weight | 616.70 g/mol |
| Exact Mass | 616.34587709 g/mol |
| Topological Polar Surface Area (TPSA) | 199.00 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of 2-[4,5-dihydroxy-2-[[3-hydroxy-2-(3-hydroxyprop-1-en-2-yl)-6,6,9a-trimethyl-2,3,3a,4,5,5a,7,8,9,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/5433d080-82b0-11ee-9346-159bb2bf2465.jpg "2D Structure of 2-[4,5-dihydroxy-2-[[3-hydroxy-2-(3-hydroxyprop-1-en-2-yl)-6,6,9a-trimethyl-2,3,3a,4,5,5a,7,8,9,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-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 | 96.74% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.87% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.97% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.72% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.55% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.59% | 97.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.09% | 97.36% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 89.94% | 98.10% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.66% | 96.21% |
| CHEMBL3589 | P55263 | Adenosine kinase | 89.28% | 98.05% |
| CHEMBL233 | P35372 | Mu opioid receptor | 88.77% | 97.93% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.17% | 97.79% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.14% | 95.58% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.70% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.57% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.23% | 89.00% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 84.18% | 97.86% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.09% | 95.89% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 83.95% | 97.64% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.79% | 95.50% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 83.67% | 95.36% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.12% | 95.83% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.11% | 92.94% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.07% | 96.38% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.05% | 91.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.49% | 95.89% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.22% | 95.38% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.19% | 89.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 56667456 |
| LOTUS | LTS0087239 |
| wikiData | Q105221207 |