dimethyl (2R,3S,4S,4aS,4bS,5R,7R,8aR,9R,10aS)-4,5-dibenzoyloxy-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,3-dicarboxylate
| Internal ID | 763678ba-7186-4e4a-b204-e9f471ceeb16 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | dimethyl (2R,3S,4S,4aS,4bS,5R,7R,8aR,9R,10aS)-4,5-dibenzoyloxy-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,3-dicarboxylate |
| SMILES (Canonical) | CC1(C2CC(C3(C(C2(C(C(C1C(=O)OC)C(=O)OC)OC(=O)C4=CC=CC=C4)C)C(CC(C3=O)(C)C=C)OC(=O)C5=CC=CC=C5)O)O)C |
| SMILES (Isomeric) | C[C@@]1(C[C@H]([C@@H]2[C@@]3([C@@H](C[C@H]([C@]2(C1=O)O)O)C([C@@H]([C@@H]([C@@H]3OC(=O)C4=CC=CC=C4)C(=O)OC)C(=O)OC)(C)C)C)OC(=O)C5=CC=CC=C5)C=C |
| InChI | InChI=1S/C38H44O11/c1-8-36(4)20-23(48-30(40)21-15-11-9-12-16-21)28-37(5)24(19-25(39)38(28,45)34(36)44)35(2,3)27(33(43)47-7)26(32(42)46-6)29(37)49-31(41)22-17-13-10-14-18-22/h8-18,23-29,39,45H,1,19-20H2,2-7H3/t23-,24+,25-,26+,27+,28-,29+,36+,37+,38+/m1/s1 |
| InChI Key | BACZBUSLMXUZGC-YWHUVVCPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H44O11 |
| Molecular Weight | 676.70 g/mol |
| Exact Mass | 676.28836222 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | 5.10 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.83% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.69% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 94.55% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.54% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.32% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.67% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.50% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.96% | 99.23% |
| CHEMBL240 | Q12809 | HERG | 89.57% | 89.76% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.28% | 91.07% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.98% | 96.95% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.92% | 94.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.78% | 93.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.73% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.06% | 97.14% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 82.75% | 92.67% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.86% | 94.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.16% | 85.14% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.43% | 83.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.17% | 90.00% |
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.
| Lonicera bournei |
| Zea mays |
| PubChem | 162888893 |
| LOTUS | LTS0219131 |
| wikiData | Q105209421 |