[1,7-diacetyloxy-17-[5,6-dihydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
| Internal ID | 5b7fd7ac-b840-44b5-bee2-3b83413b8e4e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [1,7-diacetyloxy-17-[5,6-dihydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate |
| SMILES (Canonical) | CC(=O)OC1CC2C(C(CC(C2(C3C1(C4=CCC(C4(CC3)C)C5CC(C(OC5)(C(C)(C)O)O)O)C)C)OC(=O)C)OC(=O)C6=CC=CC=C6)(C)C |
| SMILES (Isomeric) | CC(=O)OC1CC2C(C(CC(C2(C3C1(C4=CCC(C4(CC3)C)C5CC(C(OC5)(C(C)(C)O)O)O)C)C)OC(=O)C)OC(=O)C6=CC=CC=C6)(C)C |
| InChI | InChI=1S/C41H58O10/c1-23(42)49-33-20-30-36(3,4)32(51-35(45)25-13-11-10-12-14-25)21-34(50-24(2)43)40(30,9)29-17-18-38(7)27(15-16-28(38)39(29,33)8)26-19-31(44)41(47,48-22-26)37(5,6)46/h10-14,16,26-27,29-34,44,46-47H,15,17-22H2,1-9H3 |
| InChI Key | DZAGHRFCGNPSES-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H58O10 |
| Molecular Weight | 710.90 g/mol |
| Exact Mass | 710.40299804 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 6.50 |
| There are no found synonyms. |
![2D Structure of [1,7-diacetyloxy-17-[5,6-dihydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/2db31d60-82ef-11ee-9af2-39fc4cce46dd.jpg "2D Structure of [1,7-diacetyloxy-17-[5,6-dihydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.32% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.27% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.16% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.17% | 94.62% |
| CHEMBL5028 | O14672 | ADAM10 | 92.04% | 97.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.65% | 94.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.29% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.01% | 97.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.05% | 96.09% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 89.85% | 94.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.37% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.09% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.23% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.09% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.19% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.91% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.83% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.39% | 90.17% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.11% | 83.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.69% | 95.89% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 82.03% | 91.65% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.25% | 81.11% |
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 |
| Melia volkensii |
| PubChem | 85091445 |
| LOTUS | LTS0100363 |
| wikiData | Q104991676 |