(2R)-6-methyl-5-methylidene-2-[(5R,7R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid
| Internal ID | 9e720894-4e27-47ec-9d17-e2ac8f350bb4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R)-6-methyl-5-methylidene-2-[(5R,7R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H58O9/c1-19(2)20(3)9-10-21(32(43)44)22-11-16-37(8)28-23(12-15-36(22,37)7)35(6)14-13-27(39)34(4,5)26(35)17-24(28)45-33-31(42)30(41)29(40)25(18-38)46-33/h19,21-22,24-26,29-31,33,38,40-42H,3,9-18H2,1-2,4-8H3,(H,43,44)/t21-,22-,24-,25-,26+,29-,30+,31-,33-,35-,36-,37+/m1/s1 |
| InChI Key | JKVGGNOEBKONBL-WDWYPUQYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H58O9 |
| Molecular Weight | 646.80 g/mol |
| Exact Mass | 646.40808342 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 4.80 |
| There are no found synonyms. |
![2D Structure of (2R)-6-methyl-5-methylidene-2-[(5R,7R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6324f8e0-82ec-11ee-9367-b3ad182b48e8.jpg "2D Structure of (2R)-6-methyl-5-methylidene-2-[(5R,7R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid")
| 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 | 98.20% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.39% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.83% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.31% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.11% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.53% | 97.25% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.51% | 91.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.39% | 94.45% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.17% | 91.24% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.17% | 92.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.98% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.70% | 92.62% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.30% | 96.61% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.95% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.89% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.06% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.95% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.05% | 93.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.54% | 93.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.87% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.76% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.15% | 96.47% |
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.
| There are no matching plants. |
| PubChem | 21580966 |
| LOTUS | LTS0059132 |
| wikiData | Q105130540 |