(4S)-4-[(3S,5R,7S,10S,13R,14R,17S)-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxypentanoic acid
| Internal ID | aae54a2c-a24a-43b8-b6da-3bbf9eec73d7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (4S)-4-[(3S,5R,7S,10S,13R,14R,17S)-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxypentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H40O7/c1-23(2)16-11-14(28)22-21(24(16,3)9-7-18(23)30)15(29)13-25(4)17(12-19(31)27(22,25)6)26(5,34)10-8-20(32)33/h14,16-18,28,30,34H,7-13H2,1-6H3,(H,32,33)/t14-,16-,17-,18-,24-,25+,26-,27-/m0/s1 |
| InChI Key | KHMZFMPQPFGSOS-ANVHKVLTSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C27H40O7 |
| Molecular Weight | 476.60 g/mol |
| Exact Mass | 476.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of (4S)-4-[(3S,5R,7S,10S,13R,14R,17S)-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxypentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/59e424e0-85c8-11ee-80a0-21818775d25a.jpg "2D Structure of (4S)-4-[(3S,5R,7S,10S,13R,14R,17S)-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxypentanoic 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.40% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.33% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.91% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.53% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.09% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.88% | 97.09% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 89.78% | 88.84% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.30% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.84% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.45% | 95.56% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.35% | 97.05% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.75% | 91.19% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.62% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.19% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.82% | 82.69% |
| CHEMBL5028 | O14672 | ADAM10 | 83.68% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.53% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.30% | 100.00% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.71% | 95.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.67% | 96.00% |
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 | 102397938 |
| LOTUS | LTS0083018 |
| wikiData | Q105141238 |