1-[(3S,8S,9R,10R,12R,13S,14R,17S)-8,12,14,17-tetrahydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone
| Internal ID | 6da45c14-e9bc-4e55-aad7-cc62f54a7380 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 1-[(3S,8S,9R,10R,12R,13S,14R,17S)-8,12,14,17-tetrahydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C56H92O21/c1-27-47(59)35(63-9)21-43(68-27)74-49-29(3)70-45(23-37(49)65-11)76-51-31(5)72-46(25-39(51)67-13)77-50-30(4)71-44(24-38(50)66-12)75-48-28(2)69-42(22-36(48)64-10)73-34-15-16-52(7)33(20-34)14-17-55(61)40(52)26-41(58)53(8)54(60,32(6)57)18-19-56(53,55)62/h14,27-31,34-51,58-62H,15-26H2,1-13H3/t27-,28+,29+,30+,31-,34-,35+,36-,37-,38-,39+,40+,41+,42-,43-,44-,45-,46-,47-,48+,49+,50+,51-,52-,53+,54+,55-,56+/m0/s1 |
| InChI Key | KHFBHOZDUJQXIH-XIQYGKRFSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C56H92O21 |
| Molecular Weight | 1101.30 g/mol |
| Exact Mass | 1100.61310994 g/mol |
| Topological Polar Surface Area (TPSA) | 257.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 3.51 |
| H-Bond Acceptor | 21 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of 1-[(3S,8S,9R,10R,12R,13S,14R,17S)-8,12,14,17-tetrahydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/c3b815e0-857f-11ee-99c5-67b712cc0df8.jpg "2D Structure of 1-[(3S,8S,9R,10R,12R,13S,14R,17S)-8,12,14,17-tetrahydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9099 | 90.99% |
| Caco-2 | - | 0.8659 | 86.59% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7157 | 71.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8794 | 87.94% |
| OATP1B3 inhibitior | + | 0.8961 | 89.61% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7571 | 75.71% |
| BSEP inhibitior | + | 0.9685 | 96.85% |
| P-glycoprotein inhibitior | + | 0.7464 | 74.64% |
| P-glycoprotein substrate | + | 0.6873 | 68.73% |
| CYP3A4 substrate | + | 0.7295 | 72.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8718 | 87.18% |
| CYP3A4 inhibition | - | 0.9305 | 93.05% |
| CYP2C9 inhibition | - | 0.9159 | 91.59% |
| CYP2C19 inhibition | - | 0.9182 | 91.82% |
| CYP2D6 inhibition | - | 0.9398 | 93.98% |
| CYP1A2 inhibition | - | 0.8776 | 87.76% |
| CYP2C8 inhibition | + | 0.5068 | 50.68% |
| CYP inhibitory promiscuity | - | 0.9593 | 95.93% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5541 | 55.41% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9013 | 90.13% |
| Skin irritation | + | 0.5458 | 54.58% |
| Skin corrosion | - | 0.9262 | 92.62% |
| Ames mutagenesis | - | 0.7324 | 73.24% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7761 | 77.61% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6176 | 61.76% |
| skin sensitisation | - | 0.8620 | 86.20% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8600 | 86.00% |
| Acute Oral Toxicity (c) | II | 0.3964 | 39.64% |
| Estrogen receptor binding | + | 0.8108 | 81.08% |
| Androgen receptor binding | + | 0.7675 | 76.75% |
| Thyroid receptor binding | + | 0.6116 | 61.16% |
| Glucocorticoid receptor binding | + | 0.7843 | 78.43% |
| Aromatase binding | + | 0.6867 | 68.67% |
| PPAR gamma | + | 0.8291 | 82.91% |
| Honey bee toxicity | - | 0.6450 | 64.50% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9441 | 94.41% |
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 | 97.26% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.75% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.95% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.59% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.54% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.11% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.60% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.53% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.18% | 92.94% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.60% | 85.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.23% | 96.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.75% | 94.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.72% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.61% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.91% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.51% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.97% | 92.50% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.22% | 98.59% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.05% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.56% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.54% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163033877 |
| LOTUS | LTS0159305 |
| wikiData | Q105141114 |