[(3S,8S,9S,10R,12R,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate
| Internal ID | f45346c4-733b-40ca-9172-74c5a4053232 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | [(3S,8S,9S,10R,12R,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C51H76O17/c1-26(61-30(5)52)33-18-21-51(57)34-17-20-50(56)25-32(16-19-48(50,6)35(34)22-38(49(33,51)7)66-46(55)31-14-12-11-13-15-31)65-39-23-36(58-8)43(28(3)62-39)67-40-24-37(59-9)44(29(4)63-40)68-47-42(54)45(60-10)41(53)27(2)64-47/h11-15,17,20,26-29,32-45,47,53-54,56-57H,16,18-19,21-25H2,1-10H3/t26-,27+,28+,29+,32-,33+,34-,35-,36-,37-,38+,39-,40-,41+,42+,43+,44+,45+,47-,48+,49-,50?,51-/m0/s1 |
| InChI Key | OGBBARCOZOAUDX-LHPOXDDJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C51H76O17 |
| Molecular Weight | 961.10 g/mol |
| Exact Mass | 960.50825095 g/mol |
| Topological Polar Surface Area (TPSA) | 217.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.38 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of [(3S,8S,9S,10R,12R,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/c6ab3b40-85b6-11ee-ace5-3f52d9ddc7f0.jpg "2D Structure of [(3S,8S,9S,10R,12R,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8932 | 89.32% |
| Caco-2 | - | 0.8676 | 86.76% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6296 | 62.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8384 | 83.84% |
| OATP1B3 inhibitior | + | 0.8350 | 83.50% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7571 | 75.71% |
| BSEP inhibitior | + | 0.9881 | 98.81% |
| P-glycoprotein inhibitior | + | 0.7526 | 75.26% |
| P-glycoprotein substrate | + | 0.7843 | 78.43% |
| CYP3A4 substrate | + | 0.7382 | 73.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8887 | 88.87% |
| CYP3A4 inhibition | - | 0.7133 | 71.33% |
| CYP2C9 inhibition | - | 0.9289 | 92.89% |
| CYP2C19 inhibition | - | 0.9250 | 92.50% |
| CYP2D6 inhibition | - | 0.9437 | 94.37% |
| CYP1A2 inhibition | - | 0.8113 | 81.13% |
| CYP2C8 inhibition | + | 0.7592 | 75.92% |
| CYP inhibitory promiscuity | - | 0.9608 | 96.08% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5600 | 56.00% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.9038 | 90.38% |
| Skin irritation | - | 0.5658 | 56.58% |
| Skin corrosion | - | 0.9202 | 92.02% |
| Ames mutagenesis | - | 0.6070 | 60.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7932 | 79.32% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.9019 | 90.19% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8320 | 83.20% |
| Acute Oral Toxicity (c) | I | 0.4479 | 44.79% |
| Estrogen receptor binding | + | 0.8154 | 81.54% |
| Androgen receptor binding | + | 0.7404 | 74.04% |
| Thyroid receptor binding | + | 0.6078 | 60.78% |
| Glucocorticoid receptor binding | + | 0.8011 | 80.11% |
| Aromatase binding | + | 0.5948 | 59.48% |
| PPAR gamma | + | 0.8239 | 82.39% |
| Honey bee toxicity | - | 0.6369 | 63.69% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6145 | 61.45% |
| Fish aquatic toxicity | + | 0.9703 | 97.03% |
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 | 98.11% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.99% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.34% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.93% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.51% | 94.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.13% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.19% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.19% | 97.14% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 90.01% | 94.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.72% | 95.56% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 89.11% | 94.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.08% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 88.95% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.48% | 95.89% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 88.47% | 89.44% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 87.74% | 92.98% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 87.49% | 83.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.42% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.91% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.60% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.55% | 85.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.51% | 95.89% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.26% | 81.11% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.85% | 92.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.64% | 95.50% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 83.35% | 97.53% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 82.94% | 94.97% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.86% | 100.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 81.38% | 93.67% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.98% | 91.07% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.86% | 91.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163193692 |
| LOTUS | LTS0175041 |
| wikiData | Q105191504 |