(2S,6S)-6-hydroxy-2-methyl-4-oxo-6-[(3S,5R,7S,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
| Internal ID | 54164c8e-9ab6-4b4f-9673-e9ce467bf8ce |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2S,6S)-6-hydroxy-2-methyl-4-oxo-6-[(3S,5R,7S,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H44O9/c1-14(25(37)38)10-15(31)13-28(5,39)18-12-20(34)30(7)21-16(32)11-17-26(2,3)19(33)8-9-27(17,4)22(21)23(35)24(36)29(18,30)6/h14,16-19,24,32-33,36,39H,8-13H2,1-7H3,(H,37,38)/t14-,16-,17-,18+,19-,24+,27-,28-,29-,30-/m0/s1 |
| InChI Key | HHCQRNABFNZPFW-RRQOCDKYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C30H44O9 |
| Molecular Weight | 548.70 g/mol |
| Exact Mass | 548.29853298 g/mol |
| Topological Polar Surface Area (TPSA) | 169.00 Ų |
| XlogP | 0.40 |
| There are no found synonyms. |
![2D Structure of (2S,6S)-6-hydroxy-2-methyl-4-oxo-6-[(3S,5R,7S,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/7db2a320-87d1-11ee-90be-4b1716157d77.jpg "2D Structure of (2S,6S)-6-hydroxy-2-methyl-4-oxo-6-[(3S,5R,7S,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.44% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.27% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.45% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.44% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.64% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.51% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.14% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.79% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.65% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.34% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.27% | 95.56% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.93% | 98.10% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 86.36% | 88.84% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.97% | 93.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.46% | 98.03% |
| CHEMBL236 | P41143 | Delta opioid receptor | 82.12% | 99.35% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.97% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.67% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 81.21% | 97.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.19% | 96.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.08% | 100.00% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.70% | 95.00% |
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.
| There are no matching plants. |
| PubChem | 637000 |
| LOTUS | LTS0107650 |
| wikiData | Q104167848 |