2-[[7-hydroxy-8-(hydroxymethyl)-8-(5-hydroxy-4-methylpent-3-enyl)-1,4a,10a,10b-tetramethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 6bc0cf59-a255-4f8b-84bf-22f904c4b7bd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-[[7-hydroxy-8-(hydroxymethyl)-8-(5-hydroxy-4-methylpent-3-enyl)-1,4a,10a,10b-tetramethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H72O15/c1-22(17-43)7-6-12-42(20-46)16-15-40(4)23(35(42)53)8-9-27-38(2)13-11-28(57-37-34(52)32(50)30(48)25(19-45)56-37)39(3,26(38)10-14-41(27,40)5)21-54-36-33(51)31(49)29(47)24(18-44)55-36/h7,23-37,43-53H,6,8-21H2,1-5H3 |
| InChI Key | BHXUCTIENIBOPM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H72O15 |
| Molecular Weight | 817.00 g/mol |
| Exact Mass | 816.48712159 g/mol |
| Topological Polar Surface Area (TPSA) | 259.00 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of 2-[[7-hydroxy-8-(hydroxymethyl)-8-(5-hydroxy-4-methylpent-3-enyl)-1,4a,10a,10b-tetramethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/be2f4780-86f0-11ee-b016-0b655496c93d.jpg "2D Structure of 2-[[7-hydroxy-8-(hydroxymethyl)-8-(5-hydroxy-4-methylpent-3-enyl)-1,4a,10a,10b-tetramethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-1-yl]methoxy]-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 | 96.25% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.48% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.43% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.41% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.95% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.01% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.94% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.56% | 86.33% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.14% | 92.86% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.00% | 95.89% |
| CHEMBL3589 | P55263 | Adenosine kinase | 84.71% | 98.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.18% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.73% | 99.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.31% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.40% | 95.56% |
| CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 81.26% | 96.67% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 81.17% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.65% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.62% | 92.94% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 80.10% | 97.88% |
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.
| Impatiens balsamina |
| PubChem | 73826574 |
| LOTUS | LTS0161755 |
| wikiData | Q104936307 |