2-[[6-[(7-Ethenyl-2,3-dihydroxy-1,4a,4b,7-tetramethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-1-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | f16695a1-a815-417e-970f-252674bfd9ea |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 2-[[6-[(7-ethenyl-2,3-dihydroxy-1,4a,4b,7-tetramethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-1-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H54O13/c1-6-30(2)9-10-32(4)16(11-30)7-8-20-31(3,27(42)17(35)12-33(20,32)5)15-44-29-26(41)24(39)22(37)19(46-29)14-43-28-25(40)23(38)21(36)18(13-34)45-28/h6-7,17-29,34-42H,1,8-15H2,2-5H3 |
| InChI Key | BCJWMXDKQZDJOV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H54O13 |
| Molecular Weight | 658.80 g/mol |
| Exact Mass | 658.35644177 g/mol |
| Topological Polar Surface Area (TPSA) | 219.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | -0.91 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 2-[[6-[(7-Ethenyl-2,3-dihydroxy-1,4a,4b,7-tetramethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-1-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/866d0fe0-859d-11ee-94a6-2d53f370df46.jpg "2D Structure of 2-[[6-[(7-Ethenyl-2,3-dihydroxy-1,4a,4b,7-tetramethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-1-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6197 | 61.97% |
| Caco-2 | - | 0.8707 | 87.07% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.6938 | 69.38% |
| OATP2B1 inhibitior | - | 0.8652 | 86.52% |
| OATP1B1 inhibitior | + | 0.8602 | 86.02% |
| OATP1B3 inhibitior | - | 0.2821 | 28.21% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.6175 | 61.75% |
| P-glycoprotein inhibitior | + | 0.6513 | 65.13% |
| P-glycoprotein substrate | - | 0.7616 | 76.16% |
| CYP3A4 substrate | + | 0.6773 | 67.73% |
| CYP2C9 substrate | - | 0.8025 | 80.25% |
| CYP2D6 substrate | - | 0.8264 | 82.64% |
| CYP3A4 inhibition | - | 0.9019 | 90.19% |
| CYP2C9 inhibition | - | 0.9041 | 90.41% |
| CYP2C19 inhibition | - | 0.8846 | 88.46% |
| CYP2D6 inhibition | - | 0.9439 | 94.39% |
| CYP1A2 inhibition | - | 0.8862 | 88.62% |
| CYP2C8 inhibition | + | 0.5859 | 58.59% |
| CYP inhibitory promiscuity | - | 0.9649 | 96.49% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6458 | 64.58% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9282 | 92.82% |
| Skin irritation | - | 0.5769 | 57.69% |
| Skin corrosion | - | 0.9444 | 94.44% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8670 | 86.70% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.8322 | 83.22% |
| skin sensitisation | - | 0.9007 | 90.07% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5977 | 59.77% |
| Acute Oral Toxicity (c) | III | 0.6356 | 63.56% |
| Estrogen receptor binding | + | 0.6791 | 67.91% |
| Androgen receptor binding | + | 0.6911 | 69.11% |
| Thyroid receptor binding | - | 0.5716 | 57.16% |
| Glucocorticoid receptor binding | + | 0.5633 | 56.33% |
| Aromatase binding | + | 0.6726 | 67.26% |
| PPAR gamma | + | 0.6334 | 63.34% |
| Honey bee toxicity | - | 0.7067 | 70.67% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9420 | 94.20% |
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 | 98.83% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.81% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.18% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.39% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.04% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.67% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.88% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.47% | 94.45% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.45% | 95.83% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.63% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.51% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.90% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.61% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.83% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.82% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.95% | 95.56% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 80.84% | 99.43% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.81% | 96.61% |
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.
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| There are no matching plants. |
| PubChem | 162891432 |
| LOTUS | LTS0213049 |
| wikiData | Q104086072 |