(2S)-2-(5,5-dimethyloxolan-2-yl)-2-[(3S,4S,5R,8S,10S,13R,14S,17R)-3-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid
| Internal ID | ae660adf-0ae9-4024-beba-aa29b829a112 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (2S)-2-(5,5-dimethyloxolan-2-yl)-2-[(3S,4S,5R,8S,10S,13R,14S,17R)-3-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid |
| SMILES (Canonical) | CC1(CCC(O1)C(C2CCC3(C2(CC=C4C3CCC5C4(CCC(C5(C)CO)O)C)C)C)C(=O)O)C |
| SMILES (Isomeric) | C[C@@]12CC[C@@H]([C@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H]([C@]4(C)CO)O)C)C)[C@@H](C5CCC(O5)(C)C)C(=O)O |
| InChI | InChI=1S/C30H48O5/c1-26(2)13-11-21(35-26)24(25(33)34)20-10-16-29(5)19-7-8-22-27(3,18(19)9-15-30(20,29)6)14-12-23(32)28(22,4)17-31/h9,19-24,31-32H,7-8,10-17H2,1-6H3,(H,33,34)/t19-,20-,21?,22-,23+,24+,27-,28-,29+,30-/m1/s1 |
| InChI Key | QCEGJTWSUGYWJR-ZZCJLGCQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O5 |
| Molecular Weight | 488.70 g/mol |
| Exact Mass | 488.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 5.80 |
| There are no found synonyms. |
![2D Structure of (2S)-2-(5,5-dimethyloxolan-2-yl)-2-[(3S,4S,5R,8S,10S,13R,14S,17R)-3-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/dde604f0-8554-11ee-a848-4745176b8047.jpg "2D Structure of (2S)-2-(5,5-dimethyloxolan-2-yl)-2-[(3S,4S,5R,8S,10S,13R,14S,17R)-3-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.23% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.64% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.00% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.81% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.11% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.34% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.83% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.53% | 93.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.14% | 97.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.88% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.69% | 95.56% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.07% | 89.05% |
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.
| Thalictrum squarrosum |
| PubChem | 101281203 |
| LOTUS | LTS0205584 |
| wikiData | Q104246803 |