19alpha,24-Dihydroxyurs-12-en-3-on-28-oic acid
| Internal ID | 8bdbffed-7ee3-4f24-afaf-6ffdb6268b2d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1R,2R,4aS,6aR,6aS,6bR,8aR,9S,12aR,14bS)-1-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid |
| SMILES (Canonical) | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)CO)C)C)C2C1(C)O)C)C(=O)O |
| SMILES (Isomeric) | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)[C@]5(C)CO)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O |
| InChI | InChI=1S/C30H46O5/c1-18-9-14-30(24(33)34)16-15-27(4)19(23(30)29(18,6)35)7-8-21-25(2)12-11-22(32)26(3,17-31)20(25)10-13-28(21,27)5/h7,18,20-21,23,31,35H,8-17H2,1-6H3,(H,33,34)/t18-,20-,21-,23-,25+,26-,27-,28-,29-,30+/m1/s1 |
| InChI Key | DICFMPCEXYENLE-OGHVSZAPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H46O5 |
| Molecular Weight | 486.70 g/mol |
| Exact Mass | 486.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 4.90 |
| RefChem:79557 |
| (1R,2R,4aS,6aR,6aS,6bR,8aR,9S,12aR,14bS)-1-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid |
| CHEMBL494111 |
| BDBM50253117 |
| PD179403 |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 93.21% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.36% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.32% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.31% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.07% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.54% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.01% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.93% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.28% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.14% | 93.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.95% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.50% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.39% | 90.71% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.60% | 92.94% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.79% | 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.
| Diospyros kaki |
| Rhododendron simsii |
| PubChem | 10600994 |
| LOTUS | LTS0036254 |
| wikiData | Q104981131 |