dimethyl 3,15-diacetyloxy-4,4,8,12,13,16-hexamethyl-17-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-10,14-dicarboxylate
| Internal ID | b0ac2568-8d11-4b5c-b19f-7cac4ac2e28b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | dimethyl 3,15-diacetyloxy-4,4,8,12,13,16-hexamethyl-17-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-10,14-dicarboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H42O9/c1-16-15-21-28(7,31(26(36)38-10)24(40-19(4)33)17(2)23(34)29(16,31)8)13-11-20-27(5,6)22(39-18(3)32)12-14-30(20,21)25(35)37-9/h15,20-22H,11-14H2,1-10H3 |
| InChI Key | HEXQKOABEQXENF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H42O9 |
| Molecular Weight | 558.70 g/mol |
| Exact Mass | 558.28288291 g/mol |
| Topological Polar Surface Area (TPSA) | 122.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.48 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of dimethyl 3,15-diacetyloxy-4,4,8,12,13,16-hexamethyl-17-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-10,14-dicarboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/eca6b200-8535-11ee-843f-13940d348ffa.jpg "2D Structure of dimethyl 3,15-diacetyloxy-4,4,8,12,13,16-hexamethyl-17-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-10,14-dicarboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | - | 0.6411 | 64.11% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8037 | 80.37% |
| OATP2B1 inhibitior | - | 0.7183 | 71.83% |
| OATP1B1 inhibitior | + | 0.7987 | 79.87% |
| OATP1B3 inhibitior | + | 0.9150 | 91.50% |
| MATE1 inhibitior | + | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9694 | 96.94% |
| P-glycoprotein inhibitior | + | 0.8142 | 81.42% |
| P-glycoprotein substrate | - | 0.6221 | 62.21% |
| CYP3A4 substrate | + | 0.7011 | 70.11% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8911 | 89.11% |
| CYP3A4 inhibition | - | 0.7797 | 77.97% |
| CYP2C9 inhibition | - | 0.7797 | 77.97% |
| CYP2C19 inhibition | - | 0.8339 | 83.39% |
| CYP2D6 inhibition | - | 0.9702 | 97.02% |
| CYP1A2 inhibition | - | 0.8193 | 81.93% |
| CYP2C8 inhibition | + | 0.5704 | 57.04% |
| CYP inhibitory promiscuity | - | 0.8895 | 88.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9320 | 93.20% |
| Carcinogenicity (trinary) | Non-required | 0.5915 | 59.15% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.8584 | 85.84% |
| Skin irritation | - | 0.5207 | 52.07% |
| Skin corrosion | - | 0.9646 | 96.46% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3960 | 39.60% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5342 | 53.42% |
| skin sensitisation | - | 0.7004 | 70.04% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5999 | 59.99% |
| Acute Oral Toxicity (c) | I | 0.3274 | 32.74% |
| Estrogen receptor binding | + | 0.7887 | 78.87% |
| Androgen receptor binding | + | 0.7254 | 72.54% |
| Thyroid receptor binding | + | 0.6795 | 67.95% |
| Glucocorticoid receptor binding | + | 0.8288 | 82.88% |
| Aromatase binding | + | 0.7407 | 74.07% |
| PPAR gamma | + | 0.7136 | 71.36% |
| Honey bee toxicity | - | 0.7467 | 74.67% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9969 | 99.69% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.62% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.39% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.48% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.58% | 82.69% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.00% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.97% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.08% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.07% | 91.19% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.19% | 96.43% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.61% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.67% | 97.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.35% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.33% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.32% | 94.33% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.52% | 81.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85434672 |
| LOTUS | LTS0242885 |
| wikiData | Q105109622 |