17-[5-(1,2-Dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-one
| Internal ID | ab5aa099-c551-4f1a-a473-4ee24de4b299 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | 17-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC1(C2CC(C3(C(C2(CCC1=O)C)CCC4(C3=CCC4C5CC(OC5OC)C(C(C)(C)O)O)C)C)O)C |
| SMILES (Isomeric) | CC1(C2CC(C3(C(C2(CCC1=O)C)CCC4(C3=CCC4C5CC(OC5OC)C(C(C)(C)O)O)C)C)O)C |
| InChI | InChI=1S/C31H50O6/c1-27(2)22-16-24(33)31(7)20-10-9-18(17-15-19(37-26(17)36-8)25(34)28(3,4)35)29(20,5)13-11-21(31)30(22,6)14-12-23(27)32/h10,17-19,21-22,24-26,33-35H,9,11-16H2,1-8H3 |
| InChI Key | UTGJQBYMUPRIKQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H50O6 |
| Molecular Weight | 518.70 g/mol |
| Exact Mass | 518.36073931 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of 17-[5-(1,2-Dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/ac35e080-84f2-11ee-900b-9fc980d2a4c2.jpg "2D Structure of 17-[5-(1,2-Dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-1,2,5,6,7,9,11,12,16,17-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.04% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.01% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.38% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.14% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.09% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.45% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.28% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.42% | 99.23% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.47% | 89.05% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.25% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.93% | 93.04% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.10% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.01% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.02% | 94.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.34% | 82.69% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.91% | 96.43% |
| CHEMBL5028 | O14672 | ADAM10 | 80.97% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.53% | 89.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.22% | 100.00% |
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.
| Chisocheton cumingianus subsp. balansae |
| Toona sinensis |
| PubChem | 74082986 |
| LOTUS | LTS0074955 |
| wikiData | Q105278763 |