(3R,5S)-5-[(1S)-1-[(5S,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-3-propan-2-yloxolan-2-one
| Internal ID | 4a4bfc08-1bcd-4998-add9-f4760fba2fff |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3R,5S)-5-[(1S)-1-[(5S,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-3-propan-2-yloxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H48O3/c1-18(2)20-17-24(34-27(20)33)19(3)21-11-15-31(8)23-9-10-25-28(4,5)26(32)13-14-29(25,6)22(23)12-16-30(21,31)7/h18-21,24-25H,9-17H2,1-8H3/t19-,20+,21+,24-,25+,29+,30+,31-/m0/s1 |
| InChI Key | HTWCXJCTRAZIJR-GLWICZGXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H48O3 |
| Molecular Weight | 468.70 g/mol |
| Exact Mass | 468.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 7.50 |
| There are no found synonyms. |
![2D Structure of (3R,5S)-5-[(1S)-1-[(5S,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-3-propan-2-yloxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/921a6870-827c-11ee-b094-05217c691e5f.jpg "2D Structure of (3R,5S)-5-[(1S)-1-[(5S,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-3-propan-2-yloxolan-2-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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.34% | 94.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.32% | 96.38% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.05% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.12% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.95% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.17% | 100.00% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 86.09% | 92.50% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 85.34% | 98.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.05% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.02% | 95.89% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.99% | 95.38% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 84.76% | 92.78% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.70% | 98.95% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 84.64% | 88.84% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.44% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.55% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.27% | 93.04% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.05% | 85.11% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 81.70% | 98.99% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.33% | 99.18% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.99% | 93.03% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 80.93% | 95.71% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.89% | 98.46% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.79% | 90.71% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 80.01% | 91.38% |
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 | 162901021 |
| LOTUS | LTS0164747 |
| wikiData | Q105033648 |