4-aza-A-homo-3-oxo-ursolic acid
| Internal ID | 36572945-6964-4385-a2ca-7f9982021cf6 |
| Taxonomy | Organoheterocyclic compounds > Azepines |
| IUPAC Name | (1R,2S,5S,8R,9S,10S,14R,15R,21R)-1,2,8,9,15,20,20-heptamethyl-18-oxo-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-ene-5-carboxylic acid |
| SMILES (Canonical) | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)NC5(C)C)C)C)C2C1C)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)NC5(C)C)C)C)[C@@H]2[C@H]1C)C)C(=O)O |
| InChI | InChI=1S/C30H47NO3/c1-18-10-15-30(25(33)34)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(32)31-26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-22,24H,9-17H2,1-7H3,(H,31,32)(H,33,34)/t18-,19+,21+,22-,24+,27+,28-,29-,30+/m1/s1 |
| InChI Key | YRCGVDWNLBAYIE-OADIDDRXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H47NO3 |
| Molecular Weight | 469.70 g/mol |
| Exact Mass | 469.35559436 g/mol |
| Topological Polar Surface Area (TPSA) | 66.40 Ų |
| XlogP | 6.10 |
| 4-aza-A-homo-3-oxo-ursolic acid |
| BDBM50245704 |
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.18% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.86% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.23% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.84% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.40% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.96% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.18% | 97.25% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.97% | 85.30% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.43% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.77% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.30% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.19% | 91.19% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.17% | 94.75% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.02% | 93.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.38% | 82.69% |
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.
| Ilex paraguariensis |
| PubChem | 44562549 |
| LOTUS | LTS0173730 |
| wikiData | Q105352718 |