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) | |
| SMILES (Isomeric) | |
| 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 |
| Atomic LogP (AlogP) | 3.96 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9762 | 97.62% |
| Caco-2 | - | 0.8157 | 81.57% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6581 | 65.81% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.8600 | 86.00% |
| OATP1B3 inhibitior | + | 0.8520 | 85.20% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9907 | 99.07% |
| P-glycoprotein inhibitior | + | 0.8612 | 86.12% |
| P-glycoprotein substrate | + | 0.5781 | 57.81% |
| CYP3A4 substrate | + | 0.6987 | 69.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8702 | 87.02% |
| CYP3A4 inhibition | + | 0.6346 | 63.46% |
| CYP2C9 inhibition | - | 0.8667 | 86.67% |
| CYP2C19 inhibition | - | 0.8394 | 83.94% |
| CYP2D6 inhibition | - | 0.9252 | 92.52% |
| CYP1A2 inhibition | - | 0.6971 | 69.71% |
| CYP2C8 inhibition | + | 0.6729 | 67.29% |
| CYP inhibitory promiscuity | - | 0.9673 | 96.73% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9643 | 96.43% |
| Carcinogenicity (trinary) | Non-required | 0.5994 | 59.94% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.8987 | 89.87% |
| Skin irritation | - | 0.7153 | 71.53% |
| Skin corrosion | - | 0.9313 | 93.13% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7804 | 78.04% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7428 | 74.28% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5334 | 53.34% |
| Acute Oral Toxicity (c) | III | 0.5653 | 56.53% |
| Estrogen receptor binding | + | 0.7564 | 75.64% |
| Androgen receptor binding | + | 0.7231 | 72.31% |
| Thyroid receptor binding | + | 0.6459 | 64.59% |
| Glucocorticoid receptor binding | + | 0.7707 | 77.07% |
| Aromatase binding | + | 0.6108 | 61.08% |
| PPAR gamma | + | 0.7037 | 70.37% |
| Honey bee toxicity | - | 0.6107 | 61.07% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |