[6-[(17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-yl)oxy]-3-hydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methyl acetate
| Internal ID | 99e121c1-8816-4a23-937c-aaf39c0650f4 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | [6-[(17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-yl)oxy]-3-hydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H60O17/c1-16(41)22-8-9-23-21-7-6-19-12-20(43)13-27(40(19,5)24(21)10-11-39(22,23)4)55-38-35(57-37-33(50)31(48)28(45)17(2)53-37)34(30(47)26(54-38)15-51-18(3)42)56-36-32(49)29(46)25(44)14-52-36/h6,8,17,20-21,23-38,43-50H,7,9-15H2,1-5H3 |
| InChI Key | BWDHCJYQGMXEHQ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H60O17 |
| Molecular Weight | 812.90 g/mol |
| Exact Mass | 812.38305044 g/mol |
| Topological Polar Surface Area (TPSA) | 261.00 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | -0.88 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [6-[(17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-yl)oxy]-3-hydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/eaa9c840-866e-11ee-8629-e5391b2444cd.jpg "2D Structure of [6-[(17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-yl)oxy]-3-hydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7946 | 79.46% |
| Caco-2 | - | 0.8802 | 88.02% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8466 | 84.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8434 | 84.34% |
| OATP1B3 inhibitior | + | 0.8870 | 88.70% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6548 | 65.48% |
| BSEP inhibitior | + | 0.8136 | 81.36% |
| P-glycoprotein inhibitior | + | 0.7034 | 70.34% |
| P-glycoprotein substrate | + | 0.6136 | 61.36% |
| CYP3A4 substrate | + | 0.7485 | 74.85% |
| CYP2C9 substrate | - | 0.7908 | 79.08% |
| CYP2D6 substrate | - | 0.8987 | 89.87% |
| CYP3A4 inhibition | - | 0.9244 | 92.44% |
| CYP2C9 inhibition | - | 0.9251 | 92.51% |
| CYP2C19 inhibition | - | 0.9410 | 94.10% |
| CYP2D6 inhibition | - | 0.9532 | 95.32% |
| CYP1A2 inhibition | - | 0.9347 | 93.47% |
| CYP2C8 inhibition | + | 0.7719 | 77.19% |
| CYP inhibitory promiscuity | - | 0.9667 | 96.67% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5839 | 58.39% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9191 | 91.91% |
| Skin irritation | + | 0.5652 | 56.52% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6643 | 66.43% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.7500 | 75.00% |
| skin sensitisation | - | 0.9260 | 92.60% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.9123 | 91.23% |
| Acute Oral Toxicity (c) | III | 0.4236 | 42.36% |
| Estrogen receptor binding | + | 0.7934 | 79.34% |
| Androgen receptor binding | + | 0.7213 | 72.13% |
| Thyroid receptor binding | - | 0.5465 | 54.65% |
| Glucocorticoid receptor binding | + | 0.6855 | 68.55% |
| Aromatase binding | + | 0.6776 | 67.76% |
| PPAR gamma | + | 0.6917 | 69.17% |
| Honey bee toxicity | - | 0.5859 | 58.59% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5945 | 59.45% |
| Fish aquatic toxicity | + | 0.9721 | 97.21% |
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 | 98.58% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.70% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.33% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.01% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.91% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.02% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.57% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.84% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.97% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.96% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.78% | 92.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.98% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.38% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.73% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.49% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.96% | 96.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.34% | 85.31% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 81.96% | 97.53% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.74% | 93.04% |
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 | 162880031 |
| LOTUS | LTS0220854 |
| wikiData | Q104947122 |