methyl (1S,2R,4aS,6aS,6aS,6bR,8aR,9R,10R,11R,12S,12aR,14bS)-10,11,12-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
| Internal ID | fdef6f35-dfa4-473a-b358-692d28202e81 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl (1S,2R,4aS,6aS,6aS,6bR,8aR,9R,10R,11R,12S,12aR,14bS)-10,11,12-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-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(C(C(C(C5(C)CO)O)O)O)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([C@@H]([C@H]([C@@H]([C@@]5(C)CO)O)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)OC |
| InChI | InChI=1S/C31H50O6/c1-17-10-13-31(26(36)37-7)15-14-28(4)19(22(31)18(17)2)8-9-21-29(28,5)12-11-20-27(3,16-32)24(34)23(33)25(35)30(20,21)6/h8,17-18,20-25,32-35H,9-16H2,1-7H3/t17-,18+,20+,21+,22+,23+,24+,25-,27+,28-,29-,30+,31+/m1/s1 |
| InChI Key | MGGUDVUEXOXEHB-JLIYSGLOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H50O6 |
| Molecular Weight | 518.70 g/mol |
| Exact Mass | 518.36073931 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 5.10 |
| There are no found synonyms. |
| 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 | 97.41% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.19% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.15% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.66% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.99% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.62% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.69% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.94% | 93.03% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.87% | 94.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.65% | 91.07% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.28% | 96.95% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.06% | 85.30% |
| CHEMBL5028 | O14672 | ADAM10 | 81.66% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.30% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.30% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.12% | 100.00% |
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.
| Mucuna birdwoodiana |
| PubChem | 101616803 |
| LOTUS | LTS0161732 |
| wikiData | Q105163316 |