(3R,5R)-3-hydroxy-3-[(3S,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]-5-(2-methylprop-1-enyl)oxolan-2-one
| Internal ID | 760ca169-3f46-42eb-ab88-b42aeb1b0acf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3R,5R)-3-hydroxy-3-[(3S,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]-5-(2-methylprop-1-enyl)oxolan-2-one |
| SMILES (Canonical) | CC(=CC1CC(C(=O)O1)(C2CCC3(C2CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)O)C |
| SMILES (Isomeric) | CC(=C[C@H]1C[C@](C(=O)O1)([C@H]2CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)O)C |
| InChI | InChI=1S/C30H48O4/c1-18(2)16-19-17-30(33,25(32)34-19)21-10-14-28(6)20(21)8-9-23-27(5)13-12-24(31)26(3,4)22(27)11-15-29(23,28)7/h16,19-24,31,33H,8-15,17H2,1-7H3/t19-,20+,21-,22-,23+,24-,27-,28+,29+,30+/m0/s1 |
| InChI Key | UVWSKJGMKBMOEV-NYBHINJWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H48O4 |
| Molecular Weight | 472.70 g/mol |
| Exact Mass | 472.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 7.40 |
| BDBM50423984 |
![2D Structure of (3R,5R)-3-hydroxy-3-[(3S,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]-5-(2-methylprop-1-enyl)oxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/07/adb3dee0-2619-11ee-867e-d94af9ff712b.jpg "2D Structure of (3R,5R)-3-hydroxy-3-[(3S,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]-5-(2-methylprop-1-enyl)oxolan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B |
8400 nM |
IC50 |
PMID: 23177789
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.76% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.43% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.27% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.17% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.76% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.32% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.88% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.68% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.55% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.00% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.95% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.78% | 97.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.73% | 93.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.23% | 85.30% |
| CHEMBL204 | P00734 | Thrombin | 80.02% | 96.01% |
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.
| Coleostephus myconis |
| Dahlia pinnata |
| Gynostemma pentaphyllum |
| Synotis alata |
| PubChem | 71717335 |
| NPASS | NPC131665 |
| ChEMBL | CHEMBL2313419 |