16-Hydroxy-17-[2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 9827d61f-bddd-41ee-9ee7-79bc5f045fe1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 16-hydroxy-17-[2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC1(C2CC=C3C(C2(CCC1=O)C)CCC4(C3(CC(C4C5CCC(C5O)C(C)(C)O)O)C)C)C |
| SMILES (Isomeric) | CC1(C2CC=C3C(C2(CCC1=O)C)CCC4(C3(CC(C4C5CCC(C5O)C(C)(C)O)O)C)C)C |
| InChI | InChI=1S/C30H48O4/c1-26(2)22-11-10-19-18(28(22,5)14-13-23(26)32)12-15-29(6)24(21(31)16-30(19,29)7)17-8-9-20(25(17)33)27(3,4)34/h10,17-18,20-22,24-25,31,33-34H,8-9,11-16H2,1-7H3 |
| InChI Key | BSMCVIBCNBLFGX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O4 |
| Molecular Weight | 472.70 g/mol |
| Exact Mass | 472.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 5.10 |
| There are no found synonyms. |
![2D Structure of 16-Hydroxy-17-[2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/940449a0-857e-11ee-a31a-6b15de484c2a.jpg "2D Structure of 16-Hydroxy-17-[2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.09% | 91.11% |
| CHEMBL204 | P00734 | Thrombin | 95.19% | 96.01% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.18% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.30% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.90% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.40% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.10% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.69% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.31% | 97.09% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 87.34% | 94.78% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.58% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.83% | 93.04% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.32% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.12% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.08% | 95.89% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 82.10% | 98.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.49% | 94.75% |
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.
| Melia azedarach |
| PubChem | 56674843 |
| LOTUS | LTS0211578 |
| wikiData | Q104945305 |