Methyl 3-acetoxy-3-dehydroxyursolate
| Internal ID | 26bd16ac-e46e-4387-9aea-00bea69e0c73 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate |
| SMILES (Canonical) | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C2C1C)C)C(=O)OC |
| SMILES (Isomeric) | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C)[C@@H]2[C@H]1C)C)C(=O)OC |
| InChI | InChI=1S/C33H52O4/c1-20-12-17-33(28(35)36-9)19-18-31(7)23(27(33)21(20)2)10-11-25-30(6)15-14-26(37-22(3)34)29(4,5)24(30)13-16-32(25,31)8/h10,20-21,24-27H,11-19H2,1-9H3/t20-,21+,24+,25-,26+,27+,30+,31-,32-,33+/m1/s1 |
| InChI Key | HLBZSQOUBVLLLL-CWCCKSQSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H52O4 |
| Molecular Weight | 512.80 g/mol |
| Exact Mass | 512.38656014 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 8.20 |
| Methyl 3-acetoxy-3-dehydroxyursolate |
| 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 | 97.00% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.50% | 91.11% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 94.13% | 85.30% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.54% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.23% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.07% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.03% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.32% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.16% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 82.78% | 97.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.59% | 93.03% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.55% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.40% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.28% | 97.14% |
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.
| Eucalyptus globulus |
| Lavandula gibsonii |
| Polylepis australis |
| PubChem | 11443665 |
| LOTUS | LTS0066151 |
| wikiData | Q105030076 |