(3R,5R,8R,9R,10R,12R,13S,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
| Internal ID | 94fc39fb-77fd-4008-a6fb-c049250a01fc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (3R,5R,8R,9R,10R,12R,13S,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol |
| SMILES (Canonical) | CC1(C2CCC3(C(C2(CCC1O)C)CC(C4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)O)C)C |
| SMILES (Isomeric) | C[C@]1(CC[C@@H](O1)C(C)(C)O)[C@H]2CC[C@@]3([C@H]2[C@@H](C[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)O)C |
| InChI | InChI=1S/C30H52O4/c1-25(2)20-10-15-28(6)21(27(20,5)13-11-22(25)32)17-19(31)24-18(9-14-29(24,28)7)30(8)16-12-23(34-30)26(3,4)33/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20-,21+,22+,23+,24+,27-,28+,29+,30-/m0/s1 |
| InChI Key | DOAJFZJEGHSYOI-XFBVNOIUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H52O4 |
| Molecular Weight | 476.70 g/mol |
| Exact Mass | 476.38656014 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 5.90 |
| There are no found synonyms. |
![2D Structure of (3R,5R,8R,9R,10R,12R,13S,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol](https://plantaedb.com/storage/docs/compounds/2023/11/d9cfa0c0-883f-11ee-b0bd-2f5b94c6279a.jpg "2D Structure of (3R,5R,8R,9R,10R,12R,13S,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol")
| 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 |
|---|---|---|---|---|
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 95.25% | 92.98% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.01% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.05% | 82.69% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 92.36% | 89.05% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 90.77% | 95.58% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.65% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.29% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.18% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.91% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.70% | 96.61% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 89.42% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.28% | 96.09% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 87.56% | 88.84% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.55% | 95.38% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.19% | 96.77% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.58% | 92.94% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.23% | 85.30% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.02% | 95.89% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 83.49% | 95.42% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 82.78% | 97.31% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.94% | 95.50% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 81.75% | 95.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.09% | 91.11% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 81.00% | 88.81% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.68% | 100.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.50% | 96.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.15% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.08% | 94.45% |
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.
| Betula pendula |
| Betula pendula subsp. mandshurica |
| PubChem | 162975824 |
| LOTUS | LTS0083663 |
| wikiData | Q104985889 |