[2-[(17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]-3,5-dihydroxyoxan-4-yl] acetate
| Internal ID | e7920382-8d54-4497-a6dc-c446e744c76a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | [2-[(17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]-3,5-dihydroxyoxan-4-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1C(COC(C1O)OC2CCC3(C4CCC5(C(CCC5C4CC=C3C2)C=C)C)C)O |
| SMILES (Isomeric) | CC(=O)OC1C(COC(C1O)OC2CCC3(C4CCC5(C(CCC5C4CC=C3C2)C=C)C)C)O |
| InChI | InChI=1S/C28H42O6/c1-5-17-7-9-21-20-8-6-18-14-19(10-12-28(18,4)22(20)11-13-27(17,21)3)34-26-24(31)25(33-16(2)29)23(30)15-32-26/h5-6,17,19-26,30-31H,1,7-15H2,2-4H3 |
| InChI Key | OBQXVTQWJVSZAL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H42O6 |
| Molecular Weight | 474.60 g/mol |
| Exact Mass | 474.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.15 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [2-[(17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]-3,5-dihydroxyoxan-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f97f91c0-85ef-11ee-bc1f-63aa93a5e397.jpg "2D Structure of [2-[(17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]-3,5-dihydroxyoxan-4-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9347 | 93.47% |
| Caco-2 | - | 0.8172 | 81.72% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7135 | 71.35% |
| OATP2B1 inhibitior | - | 0.7122 | 71.22% |
| OATP1B1 inhibitior | + | 0.9042 | 90.42% |
| OATP1B3 inhibitior | + | 0.9399 | 93.99% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7042 | 70.42% |
| BSEP inhibitior | + | 0.6123 | 61.23% |
| P-glycoprotein inhibitior | - | 0.4563 | 45.63% |
| P-glycoprotein substrate | - | 0.5671 | 56.71% |
| CYP3A4 substrate | + | 0.7625 | 76.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8805 | 88.05% |
| CYP3A4 inhibition | - | 0.8287 | 82.87% |
| CYP2C9 inhibition | - | 0.9047 | 90.47% |
| CYP2C19 inhibition | - | 0.9166 | 91.66% |
| CYP2D6 inhibition | - | 0.9276 | 92.76% |
| CYP1A2 inhibition | - | 0.7116 | 71.16% |
| CYP2C8 inhibition | + | 0.5852 | 58.52% |
| CYP inhibitory promiscuity | - | 0.9120 | 91.20% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6324 | 63.24% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9602 | 96.02% |
| Skin irritation | + | 0.6445 | 64.45% |
| Skin corrosion | - | 0.9374 | 93.74% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7770 | 77.70% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.6681 | 66.81% |
| skin sensitisation | - | 0.8835 | 88.35% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7183 | 71.83% |
| Acute Oral Toxicity (c) | III | 0.5151 | 51.51% |
| Estrogen receptor binding | + | 0.7441 | 74.41% |
| Androgen receptor binding | + | 0.6412 | 64.12% |
| Thyroid receptor binding | - | 0.6052 | 60.52% |
| Glucocorticoid receptor binding | + | 0.7287 | 72.87% |
| Aromatase binding | + | 0.5616 | 56.16% |
| PPAR gamma | - | 0.5738 | 57.38% |
| Honey bee toxicity | - | 0.6538 | 65.38% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9812 | 98.12% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.95% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.89% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.33% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.79% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.58% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.95% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.09% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.24% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.81% | 91.07% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.58% | 97.25% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.42% | 94.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.19% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.32% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 84.28% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.70% | 95.89% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.20% | 89.67% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.90% | 95.71% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.24% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73240730 |
| LOTUS | LTS0161775 |
| wikiData | Q105189132 |