methyl (1R,3S,4R,7S,9S,12S,13R,17S,19R,20R,22S)-9-hydroxy-3,4,8,8,12,19,22-heptamethyl-14-oxo-23-oxahexacyclo[18.2.1.03,16.04,13.07,12.017,22]tricos-15-ene-19-carboxylate
| Internal ID | fd64242a-eb11-4498-972c-16fa8a2a88ff |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl (1R,3S,4R,7S,9S,12S,13R,17S,19R,20R,22S)-9-hydroxy-3,4,8,8,12,19,22-heptamethyl-14-oxo-23-oxahexacyclo[18.2.1.03,16.04,13.07,12.017,22]tricos-15-ene-19-carboxylate |
| SMILES (Canonical) | CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CC5C6(C4CC(C(C6)O5)(C)C(=O)OC)C)C)C)C |
| SMILES (Isomeric) | C[C@]12CC[C@@H](C([C@H]1CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(C[C@@H]5[C@@]6([C@H]4C[C@@]([C@@H](C6)O5)(C)C(=O)OC)C)C)C)(C)C)O |
| InChI | InChI=1S/C31H46O5/c1-26(2)20-9-12-30(6)24(27(20,3)11-10-21(26)33)19(32)13-17-18-14-29(5,25(34)35-8)22-15-28(18,4)23(36-22)16-31(17,30)7/h13,18,20-24,33H,9-12,14-16H2,1-8H3/t18-,20+,21-,22+,23+,24+,27-,28-,29+,30+,31+/m0/s1 |
| InChI Key | GJLFVNHCWOTPSZ-MYUSGBJRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H46O5 |
| Molecular Weight | 498.70 g/mol |
| Exact Mass | 498.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 5.20 |
| There are no found synonyms. |
![2D Structure of methyl (1R,3S,4R,7S,9S,12S,13R,17S,19R,20R,22S)-9-hydroxy-3,4,8,8,12,19,22-heptamethyl-14-oxo-23-oxahexacyclo[18.2.1.03,16.04,13.07,12.017,22]tricos-15-ene-19-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/ca2080b0-85cc-11ee-92c6-b3ad347fd465.jpg "2D Structure of methyl (1R,3S,4R,7S,9S,12S,13R,17S,19R,20R,22S)-9-hydroxy-3,4,8,8,12,19,22-heptamethyl-14-oxo-23-oxahexacyclo[18.2.1.03,16.04,13.07,12.017,22]tricos-15-ene-19-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.87% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.87% | 96.09% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 92.22% | 94.78% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.17% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.25% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.02% | 91.07% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.80% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.45% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.60% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.54% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.29% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.16% | 91.19% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.38% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.11% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.54% | 99.23% |
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.
| Glycyrrhiza glabra |
| PubChem | 163022512 |
| LOTUS | LTS0136217 |
| wikiData | Q105009460 |