7-Ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-1-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one
| Internal ID | ccd6f0ac-237d-48df-a734-dd4f38dbcf4f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-1-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H40O9/c1-5-24(2)7-6-14-13(9-24)15(28)8-18-25(14,3)10-16(29)22(33)26(18,4)12-34-23-21(32)20(31)19(30)17(11-27)35-23/h5,16-23,27,29-33H,1,6-12H2,2-4H3 |
| InChI Key | MAUNRHHHTKXIPX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H40O9 |
| Molecular Weight | 496.60 g/mol |
| Exact Mass | 496.26723285 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.20 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 7-Ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-1-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/127293e0-8606-11ee-bda2-cf74bfb19d6f.jpg "2D Structure of 7-Ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-1-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7632 | 76.32% |
| Caco-2 | - | 0.7841 | 78.41% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7868 | 78.68% |
| OATP2B1 inhibitior | - | 0.7218 | 72.18% |
| OATP1B1 inhibitior | + | 0.8463 | 84.63% |
| OATP1B3 inhibitior | - | 0.3249 | 32.49% |
| MATE1 inhibitior | - | 0.9812 | 98.12% |
| OCT2 inhibitior | - | 0.7026 | 70.26% |
| BSEP inhibitior | + | 0.6497 | 64.97% |
| P-glycoprotein inhibitior | - | 0.5985 | 59.85% |
| P-glycoprotein substrate | - | 0.7565 | 75.65% |
| CYP3A4 substrate | + | 0.6814 | 68.14% |
| CYP2C9 substrate | - | 0.7956 | 79.56% |
| CYP2D6 substrate | - | 0.8844 | 88.44% |
| CYP3A4 inhibition | - | 0.8267 | 82.67% |
| CYP2C9 inhibition | - | 0.8882 | 88.82% |
| CYP2C19 inhibition | - | 0.8542 | 85.42% |
| CYP2D6 inhibition | - | 0.9420 | 94.20% |
| CYP1A2 inhibition | - | 0.8238 | 82.38% |
| CYP2C8 inhibition | - | 0.5783 | 57.83% |
| CYP inhibitory promiscuity | - | 0.9605 | 96.05% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7097 | 70.97% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9502 | 95.02% |
| Skin irritation | - | 0.5506 | 55.06% |
| Skin corrosion | - | 0.9451 | 94.51% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6855 | 68.55% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.7636 | 76.36% |
| skin sensitisation | - | 0.8998 | 89.98% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.6586 | 65.86% |
| Acute Oral Toxicity (c) | III | 0.7177 | 71.77% |
| Estrogen receptor binding | + | 0.6483 | 64.83% |
| Androgen receptor binding | + | 0.6949 | 69.49% |
| Thyroid receptor binding | + | 0.5313 | 53.13% |
| Glucocorticoid receptor binding | + | 0.7066 | 70.66% |
| Aromatase binding | + | 0.7650 | 76.50% |
| PPAR gamma | + | 0.5246 | 52.46% |
| Honey bee toxicity | - | 0.6553 | 65.53% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9653 | 96.53% |
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 | 99.14% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.84% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.69% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.67% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.47% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.18% | 95.56% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.28% | 91.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.83% | 97.09% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 87.47% | 99.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.09% | 100.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 86.16% | 95.83% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.48% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.11% | 97.79% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 84.37% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.48% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.63% | 89.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.26% | 95.50% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.07% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73836890 |
| LOTUS | LTS0101366 |
| wikiData | Q104171516 |