(3S,5R,10S,13R,14R,17R)-3-hydroxy-17-[(2S)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
| Internal ID | 87d3dfe0-adc3-42d5-b261-dd20dad94512 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3S,5R,10S,13R,14R,17R)-3-hydroxy-17-[(2S)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,20-21,24-25,31,33H,8,10-18H2,1-7H3/t20-,21+,24-,25-,28+,29+,30-/m0/s1 |
| InChI Key | AZPOACUDFJKUHJ-ABNKVAORSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H48O3 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 6.70 |
| There are no found synonyms. |
![2D Structure of (3S,5R,10S,13R,14R,17R)-3-hydroxy-17-[(2S)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/fd616830-8563-11ee-bfd9-7fbfae89f5c3.jpg "2D Structure of (3S,5R,10S,13R,14R,17R)-3-hydroxy-17-[(2S)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.73% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.34% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.63% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.79% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.31% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.09% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.93% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.43% | 94.75% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.43% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.92% | 89.00% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 85.78% | 95.92% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.11% | 90.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.94% | 90.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.27% | 82.69% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.63% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.33% | 100.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.56% | 93.31% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.38% | 91.71% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.11% | 95.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.68% | 95.50% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.11% | 98.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.92% | 93.03% |
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.
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| There are no matching plants. |
| PubChem | 163023342 |
| LOTUS | LTS0229480 |
| wikiData | Q104921854 |