(1S,4aR,4bR,7R,9R,10aR)-7-ethenyl-9-hydroxy-1,4a,7,10a-tetramethyl-1-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,4b,5,6,9,10-hexahydro-3H-phenanthren-2-one
| Internal ID | 59cdce46-38a6-4316-aa05-f5ee2c9288c8 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | (1S,4aR,4bR,7R,9R,10aR)-7-ethenyl-9-hydroxy-1,4a,7,10a-tetramethyl-1-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,4b,5,6,9,10-hexahydro-3H-phenanthren-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H42O8/c1-6-24(2)9-7-16-15(11-24)17(29)12-27(5)25(16,3)10-8-19(30)26(27,4)14-34-23-22(33)21(32)20(31)18(13-28)35-23/h6,11,16-18,20-23,28-29,31-33H,1,7-10,12-14H2,2-5H3/t16-,17+,18+,20-,21+,22-,23+,24-,25+,26-,27+/m0/s1 |
| InChI Key | KZXYHMBFZGKDMN-ZBAFKBEGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H42O8 |
| Molecular Weight | 494.60 g/mol |
| Exact Mass | 494.28796829 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.48 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (1S,4aR,4bR,7R,9R,10aR)-7-ethenyl-9-hydroxy-1,4a,7,10a-tetramethyl-1-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,4b,5,6,9,10-hexahydro-3H-phenanthren-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/45aebc60-85e3-11ee-ab90-f57a015c3013.jpg "2D Structure of (1S,4aR,4bR,7R,9R,10aR)-7-ethenyl-9-hydroxy-1,4a,7,10a-tetramethyl-1-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,4b,5,6,9,10-hexahydro-3H-phenanthren-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7632 | 76.32% |
| Caco-2 | - | 0.7645 | 76.45% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7868 | 78.68% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.8507 | 85.07% |
| OATP1B3 inhibitior | - | 0.3249 | 32.49% |
| MATE1 inhibitior | - | 0.9812 | 98.12% |
| OCT2 inhibitior | - | 0.7026 | 70.26% |
| BSEP inhibitior | + | 0.6964 | 69.64% |
| P-glycoprotein inhibitior | - | 0.5145 | 51.45% |
| P-glycoprotein substrate | - | 0.8003 | 80.03% |
| CYP3A4 substrate | + | 0.6694 | 66.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8581 | 85.81% |
| 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 | + | 0.5404 | 54.04% |
| 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 | - | 0.9585 | 95.85% |
| Skin irritation | - | 0.5506 | 55.06% |
| Skin corrosion | - | 0.9451 | 94.51% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6492 | 64.92% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.7348 | 73.48% |
| skin sensitisation | - | 0.8998 | 89.98% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6604 | 66.04% |
| Acute Oral Toxicity (c) | III | 0.7177 | 71.77% |
| Estrogen receptor binding | + | 0.6629 | 66.29% |
| Androgen receptor binding | + | 0.7003 | 70.03% |
| Thyroid receptor binding | + | 0.5257 | 52.57% |
| Glucocorticoid receptor binding | + | 0.7383 | 73.83% |
| Aromatase binding | + | 0.7745 | 77.45% |
| PPAR gamma | + | 0.5334 | 53.34% |
| Honey bee toxicity | - | 0.7243 | 72.43% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| 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 | 98.91% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.43% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.22% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.14% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.70% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.12% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.60% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.36% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.43% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.20% | 95.93% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.89% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.27% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.34% | 96.61% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.13% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.67% | 95.89% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.42% | 95.83% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.98% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.86% | 99.23% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 80.03% | 83.57% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163104821 |
| LOTUS | LTS0268002 |
| wikiData | Q105148506 |