(2S,5S)-5-[(3R,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-hydroxypropan-2-yl)-5-methyloxolan-2-ol
| Internal ID | 5e2b85f7-083f-494e-bb6c-44d1c3d137cc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (2S,5S)-5-[(3R,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-hydroxypropan-2-yl)-5-methyloxolan-2-ol |
| SMILES (Canonical) | CC1(C2CCC3(C(C2(CCC1O)C)CCC4C3(CCC4C5(CCC(O5)(C(C)(C)O)O)C)C)C)C |
| SMILES (Isomeric) | C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)[C@@]5(CC[C@](O5)(C(C)(C)O)O)C |
| InChI | InChI=1S/C30H52O4/c1-24(2)21-12-16-28(7)22(26(21,5)14-13-23(24)31)10-9-19-20(11-15-27(19,28)6)29(8)17-18-30(33,34-29)25(3,4)32/h19-23,31-33H,9-18H2,1-8H3/t19-,20+,21+,22-,23-,26+,27-,28-,29+,30+/m1/s1 |
| InChI Key | KEMSPWHHSQONAW-MSEAVFMOSA-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 | 6.50 |
| There are no found synonyms. |
![2D Structure of (2S,5S)-5-[(3R,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-hydroxypropan-2-yl)-5-methyloxolan-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/a47bdee0-82db-11ee-a30b-eb6dbe247a37.jpg "2D Structure of (2S,5S)-5-[(3R,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-hydroxypropan-2-yl)-5-methyloxolan-2-ol")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.09% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.80% | 96.61% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.22% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.58% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.50% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.46% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.92% | 91.11% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 87.82% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.75% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.18% | 92.94% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.52% | 97.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.83% | 82.69% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.73% | 90.93% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 82.40% | 95.42% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.12% | 91.03% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.05% | 96.77% |
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.
| Aglaia tomentosa |
| PubChem | 162984141 |
| LOTUS | LTS0072143 |
| wikiData | Q105140056 |