[(3S,8S,9R,10R,12R,13S,14R,17S)-17-[(1R)-1-acetyloxyethyl]-8,14-dihydroxy-3-[(2R,4R,5R)-4-methoxy-5-[(2S,4R,5R)-4-methoxy-6-methyl-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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 | 0274cf47-23ce-4f5c-afe8-4dc9034e82f6 |
| 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)-4-methoxy-5-[(2S,4R,5R)-4-methoxy-6-methyl-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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/C50H74O18/c1-25(61-28(4)52)32-16-19-50(58)48(32,6)37(66-45(56)29-12-10-9-11-13-29)23-36-47(5)17-15-31(20-30(47)14-18-49(36,50)57)64-38-21-33(59-7)43(26(2)62-38)67-39-22-34(60-8)44(27(3)63-39)68-46-42(55)41(54)40(53)35(24-51)65-46/h9-14,25-27,31-44,46,51,53-55,57-58H,15-24H2,1-8H3/t25-,26?,27?,31+,32-,33-,34-,35?,36-,37-,38+,39+,40-,41+,42?,43-,44-,46+,47+,48+,49+,50-/m1/s1 |
| InChI Key | YKGLKBXWKCEJLX-YBBKODCISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C50H74O18 |
| Molecular Weight | 963.10 g/mol |
| Exact Mass | 962.48751551 g/mol |
| Topological Polar Surface Area (TPSA) | 248.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.84 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 13 |
| 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)-4-methoxy-5-[(2S,4R,5R)-4-methoxy-6-methyl-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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/2023/11/3a9532c0-87e9-11ee-9195-815968766f3f.jpg "2D Structure of [(3S,8S,9R,10R,12R,13S,14R,17S)-17-[(1R)-1-acetyloxyethyl]-8,14-dihydroxy-3-[(2R,4R,5R)-4-methoxy-5-[(2S,4R,5R)-4-methoxy-6-methyl-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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 | - | 0.8697 | 86.97% |
| 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 | + | 0.8389 | 83.89% |
| OATP1B3 inhibitior | + | 0.8970 | 89.70% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7303 | 73.03% |
| BSEP inhibitior | + | 0.9901 | 99.01% |
| P-glycoprotein inhibitior | + | 0.7502 | 75.02% |
| P-glycoprotein substrate | + | 0.7612 | 76.12% |
| CYP3A4 substrate | + | 0.7392 | 73.92% |
| 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 | + | 0.7473 | 74.73% |
| CYP inhibitory promiscuity | - | 0.9417 | 94.17% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5906 | 59.06% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9039 | 90.39% |
| Skin irritation | - | 0.5166 | 51.66% |
| Skin corrosion | - | 0.9435 | 94.35% |
| Ames mutagenesis | - | 0.6070 | 60.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7949 | 79.49% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.6598 | 65.98% |
| skin sensitisation | - | 0.9237 | 92.37% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.8559 | 85.59% |
| Acute Oral Toxicity (c) | I | 0.5623 | 56.23% |
| Estrogen receptor binding | + | 0.8289 | 82.89% |
| Androgen receptor binding | + | 0.7475 | 74.75% |
| Thyroid receptor binding | + | 0.6059 | 60.59% |
| Glucocorticoid receptor binding | + | 0.7873 | 78.73% |
| Aromatase binding | + | 0.6059 | 60.59% |
| PPAR gamma | + | 0.8311 | 83.11% |
| Honey bee toxicity | - | 0.6321 | 63.21% |
| Biodegradation | - | 0.7750 | 77.50% |
| 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 | 98.56% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.10% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.20% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.25% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.99% | 85.14% |
| CHEMBL5028 | O14672 | ADAM10 | 91.75% | 97.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.39% | 94.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.05% | 96.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.30% | 94.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.87% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.42% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.40% | 95.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.21% | 93.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.00% | 95.89% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 87.99% | 94.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.92% | 97.79% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.83% | 95.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.21% | 95.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.07% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.41% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.43% | 97.09% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.01% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.77% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.47% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.76% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.41% | 97.25% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.46% | 83.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.36% | 96.47% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.44% | 92.62% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 80.02% | 94.97% |
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 | 162817510 |
| LOTUS | LTS0232511 |
| wikiData | Q105349670 |