[11a-(hydroxymethyl)-3a,5a,5b,8,8-pentamethyl-1-oxo-3-propan-2-yl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-2H-cyclopenta[a]chrysen-10-yl] acetate
| Internal ID | 8b252e59-5dae-4572-8d16-2651ef998faf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | [11a-(hydroxymethyl)-3a,5a,5b,8,8-pentamethyl-1-oxo-3-propan-2-yl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-2H-cyclopenta[a]chrysen-10-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H60O10/c1-19(2)22-15-23(42)28-21-9-10-27-37(8,36(21,7)14-13-35(22,28)6)12-11-26-34(4,5)32(24(46-20(3)41)16-38(26,27)18-40)48-33-31(45)30(44)29(43)25(17-39)47-33/h19,22,24-27,29-33,39-40,43-45H,9-18H2,1-8H3 |
| InChI Key | CXHPXRHMWVTPLG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H60O10 |
| Molecular Weight | 676.90 g/mol |
| Exact Mass | 676.41864811 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of [11a-(hydroxymethyl)-3a,5a,5b,8,8-pentamethyl-1-oxo-3-propan-2-yl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-2H-cyclopenta[a]chrysen-10-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/b6ff4730-864d-11ee-af8a-1118e106b9a5.jpg "2D Structure of [11a-(hydroxymethyl)-3a,5a,5b,8,8-pentamethyl-1-oxo-3-propan-2-yl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-2H-cyclopenta[a]chrysen-10-yl] acetate")
| 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 | 98.33% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.08% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.45% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.32% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.89% | 96.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 92.04% | 91.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.88% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.62% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.60% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.94% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.92% | 95.89% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 87.70% | 82.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.46% | 93.00% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 85.48% | 80.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.98% | 96.38% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.28% | 92.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.89% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.70% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.58% | 94.33% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.91% | 89.05% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.66% | 91.03% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.45% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.10% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.13% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.14% | 99.23% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.04% | 95.38% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.02% | 95.83% |
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.
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| There are no matching plants. |
| PubChem | 73817339 |
| LOTUS | LTS0123071 |
| wikiData | Q103818140 |