dimethyl 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 | 25e107d5-993a-4324-9bcf-c70dacef3912 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
IUPAC Name | dimethyl 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) | 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 |
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 |
InChI Key | BACZBUSLMXUZGC-UHFFFAOYSA-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% |
PubChem | 162888892 |
LOTUS | LTS0167819 |
wikiData | Q104922101 |