[17-(5,6-Dihydroxy-7,7-dimethyloxepan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] 2-phenylacetate
| Internal ID | 3ee96c72-f6a1-4580-936e-0d1859e16ab9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [17-(5,6-dihydroxy-7,7-dimethyloxepan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] 2-phenylacetate |
| SMILES (Canonical) | CC1(C2CC(C3(C(C2(C=CC1=O)C)CCC4(C3=CCC4C5CC(C(C(OC5)(C)C)O)O)C)C)OC(=O)CC6=CC=CC=C6)C |
| SMILES (Isomeric) | CC1(C2CC(C3(C(C2(C=CC1=O)C)CCC4(C3=CCC4C5CC(C(C(OC5)(C)C)O)O)C)C)OC(=O)CC6=CC=CC=C6)C |
| InChI | InChI=1S/C38H52O6/c1-34(2)29-21-31(44-32(41)19-23-11-9-8-10-12-23)38(7)27-14-13-25(24-20-26(39)33(42)35(3,4)43-22-24)36(27,5)17-15-28(38)37(29,6)18-16-30(34)40/h8-12,14,16,18,24-26,28-29,31,33,39,42H,13,15,17,19-22H2,1-7H3 |
| InChI Key | XNNYLPXZZMDVMN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H52O6 |
| Molecular Weight | 604.80 g/mol |
| Exact Mass | 604.37638937 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 6.40 |
| There are no found synonyms. |
![2D Structure of [17-(5,6-Dihydroxy-7,7-dimethyloxepan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] 2-phenylacetate](https://plantaedb.com/storage/docs/compounds/2023/11/975fa1a0-82fe-11ee-94ba-c323c7822fdd.jpg "2D Structure of [17-(5,6-Dihydroxy-7,7-dimethyloxepan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] 2-phenylacetate")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.87% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.93% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.92% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.62% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.29% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.27% | 94.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.15% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.54% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.07% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 90.40% | 97.50% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 89.61% | 94.23% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.13% | 94.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.24% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.83% | 92.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.87% | 82.69% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 85.80% | 92.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.01% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.79% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.47% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.63% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.60% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.78% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.08% | 93.00% |
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.
| Turraea pubescens |
| PubChem | 74334012 |
| LOTUS | LTS0023050 |
| wikiData | Q105331817 |