[1,7-diacetyloxy-4,4,8,10,13-pentamethyl-17-(6-propan-2-ylideneoxan-3-yl)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
| Internal ID | 3f202f83-5242-41ef-bcca-5ac5e203ff77 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [1,7-diacetyloxy-4,4,8,10,13-pentamethyl-17-(6-propan-2-ylideneoxan-3-yl)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate |
| SMILES (Canonical) | CC(=C1CCC(CO1)C2CC=C3C2(CCC4C3(C(CC5C4(C(CC(C5(C)C)OC(=O)C6=CC=CC=C6)OC(=O)C)C)OC(=O)C)C)C)C |
| SMILES (Isomeric) | CC(=C1CCC(CO1)C2CC=C3C2(CCC4C3(C(CC5C4(C(CC(C5(C)C)OC(=O)C6=CC=CC=C6)OC(=O)C)C)OC(=O)C)C)C)C |
| InChI | InChI=1S/C41H56O7/c1-24(2)30-17-15-28(23-45-30)29-16-18-31-39(29,7)20-19-32-40(31,8)35(46-25(3)42)21-33-38(5,6)34(22-36(41(32,33)9)47-26(4)43)48-37(44)27-13-11-10-12-14-27/h10-14,18,28-29,32-36H,15-17,19-23H2,1-9H3 |
| InChI Key | XRLKEGMXHSBLOD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H56O7 |
| Molecular Weight | 660.90 g/mol |
| Exact Mass | 660.40260412 g/mol |
| Topological Polar Surface Area (TPSA) | 88.10 Ų |
| XlogP | 9.20 |
| There are no found synonyms. |
![2D Structure of [1,7-diacetyloxy-4,4,8,10,13-pentamethyl-17-(6-propan-2-ylideneoxan-3-yl)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/293384e0-85e9-11ee-9994-07ef2443b47c.jpg "2D Structure of [1,7-diacetyloxy-4,4,8,10,13-pentamethyl-17-(6-propan-2-ylideneoxan-3-yl)-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.01% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.41% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.83% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.14% | 98.95% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 92.97% | 94.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.50% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.49% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 91.17% | 97.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.40% | 94.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.25% | 100.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 88.98% | 94.23% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 86.39% | 91.65% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.25% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.05% | 97.14% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.95% | 83.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.12% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.97% | 89.00% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 82.29% | 94.97% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.37% | 97.09% |
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 volkensii |
| PubChem | 85124573 |
| LOTUS | LTS0083634 |
| wikiData | Q105340554 |