[(3S,8S,9R,10R,12R,13S,14R,17S)-17-[(1R)-1-acetyloxyethyl]-8,14-dihydroxy-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate
| Internal ID | 2985fc79-0257-44eb-aaa0-ee01d908923a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | [(3S,8S,9R,10R,12R,13S,14R,17S)-17-[(1R)-1-acetyloxyethyl]-8,14-dihydroxy-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C57H86O22/c1-27(70-31(5)59)35-18-21-57(66)55(35,7)40(76-51(64)32-14-12-11-13-15-32)25-39-54(6)19-17-34(22-33(54)16-20-56(39,57)65)74-41-23-36(67-8)47(28(2)71-41)77-42-24-37(68-9)48(29(3)72-42)78-53-46(63)50(69-10)49(30(4)73-53)79-52-45(62)44(61)43(60)38(26-58)75-52/h11-16,27-30,34-50,52-53,58,60-63,65-66H,17-26H2,1-10H3/t27-,28?,29?,30?,34+,35-,36-,37-,38?,39-,40-,41+,42+,43-,44+,45?,46?,47-,48-,49-,50-,52+,53+,54+,55+,56+,57-/m1/s1 |
| InChI Key | OEUOATRXKXVYLR-GAQQOJCTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C57H86O22 |
| Molecular Weight | 1123.30 g/mol |
| Exact Mass | 1122.56107437 g/mol |
| Topological Polar Surface Area (TPSA) | 296.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.34 |
| H-Bond Acceptor | 22 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of [(3S,8S,9R,10R,12R,13S,14R,17S)-17-[(1R)-1-acetyloxyethyl]-8,14-dihydroxy-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/d31ca9c0-849e-11ee-b604-b1a6a25cdb81.jpg "2D Structure of [(3S,8S,9R,10R,12R,13S,14R,17S)-17-[(1R)-1-acetyloxyethyl]-8,14-dihydroxy-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8556 | 85.56% |
| Caco-2 | - | 0.8645 | 86.45% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.7877 | 78.77% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8345 | 83.45% |
| OATP1B3 inhibitior | + | 0.8970 | 89.70% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7303 | 73.03% |
| BSEP inhibitior | + | 0.9863 | 98.63% |
| P-glycoprotein inhibitior | + | 0.7457 | 74.57% |
| P-glycoprotein substrate | + | 0.7758 | 77.58% |
| CYP3A4 substrate | + | 0.7436 | 74.36% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8869 | 88.69% |
| CYP3A4 inhibition | - | 0.7046 | 70.46% |
| CYP2C9 inhibition | - | 0.8976 | 89.76% |
| CYP2C19 inhibition | - | 0.9183 | 91.83% |
| CYP2D6 inhibition | - | 0.9397 | 93.97% |
| CYP1A2 inhibition | - | 0.8724 | 87.24% |
| CYP2C8 inhibition | + | 0.7784 | 77.84% |
| CYP inhibitory promiscuity | - | 0.9417 | 94.17% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5906 | 59.06% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.8995 | 89.95% |
| Skin irritation | - | 0.5166 | 51.66% |
| Skin corrosion | - | 0.9435 | 94.35% |
| Ames mutagenesis | - | 0.5870 | 58.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7769 | 77.69% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.6598 | 65.98% |
| skin sensitisation | - | 0.9237 | 92.37% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.8821 | 88.21% |
| Acute Oral Toxicity (c) | I | 0.5623 | 56.23% |
| Estrogen receptor binding | + | 0.7862 | 78.62% |
| Androgen receptor binding | + | 0.7501 | 75.01% |
| Thyroid receptor binding | + | 0.6690 | 66.90% |
| Glucocorticoid receptor binding | + | 0.8094 | 80.94% |
| Aromatase binding | + | 0.6643 | 66.43% |
| PPAR gamma | + | 0.8440 | 84.40% |
| Honey bee toxicity | - | 0.6226 | 62.26% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5155 | 51.55% |
| Fish aquatic toxicity | + | 0.9677 | 96.77% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.80% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.34% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.92% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.10% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.08% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 91.75% | 97.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.39% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.27% | 89.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 90.38% | 94.08% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.60% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.33% | 95.93% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.95% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.64% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.30% | 100.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 87.99% | 94.23% |
| CHEMBL4072 | P07858 | Cathepsin B | 87.70% | 93.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.99% | 95.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.75% | 100.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.61% | 95.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.30% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.18% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.17% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.71% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.87% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.76% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.51% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.58% | 94.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.55% | 93.56% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.46% | 83.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.38% | 92.62% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.34% | 97.79% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.06% | 95.71% |
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 | 162819102 |
| LOTUS | LTS0253970 |
| wikiData | Q105190572 |