S-methyl (2R)-2-[(1S,3R,5R)-3-[(1S)-1-[(1S,2S,4S,5R,7S,9S,10S,11S,14R,15R,18S)-5,9-dihydroxy-10,14-dimethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]-2-hydroxyethanethioate
| Internal ID | ac51027b-5503-4e3b-884c-826191e93358 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | S-methyl (2R)-2-[(1S,3R,5R)-3-[(1S)-1-[(1S,2S,4S,5R,7S,9S,10S,11S,14R,15R,18S)-5,9-dihydroxy-10,14-dimethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]-2-hydroxyethanethioate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C44H70O19S/c1-17(22-14-41(5)39(2,3)62-44(61-22,63-41)34(53)36(54)64-7)19-8-9-20-26-21(10-11-40(19,20)4)42(6)25(46)12-18(13-43(42,55)35-33(26)60-35)57-38-32(52)30(50)28(48)24(59-38)16-56-37-31(51)29(49)27(47)23(15-45)58-37/h17-35,37-38,45-53,55H,8-16H2,1-7H3/t17-,18-,19+,20-,21-,22+,23+,24+,25-,26-,27+,28+,29-,30-,31+,32+,33-,34-,35-,37+,38+,40+,41+,42-,43-,44-/m0/s1 |
| InChI Key | RVOYZIGGQXOALD-ZOLYETPUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H70O19S |
| Molecular Weight | 935.10 g/mol |
| Exact Mass | 934.42320117 g/mol |
| Topological Polar Surface Area (TPSA) | 322.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | -1.36 |
| H-Bond Acceptor | 20 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of S-methyl (2R)-2-[(1S,3R,5R)-3-[(1S)-1-[(1S,2S,4S,5R,7S,9S,10S,11S,14R,15R,18S)-5,9-dihydroxy-10,14-dimethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]-2-hydroxyethanethioate](https://plantaedb.com/storage/docs/compounds/2023/11/85acf0c0-85a8-11ee-8a94-0919c7904d27.jpg "2D Structure of S-methyl (2R)-2-[(1S,3R,5R)-3-[(1S)-1-[(1S,2S,4S,5R,7S,9S,10S,11S,14R,15R,18S)-5,9-dihydroxy-10,14-dimethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]-2-hydroxyethanethioate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6998 | 69.98% |
| Caco-2 | - | 0.8799 | 87.99% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6427 | 64.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8358 | 83.58% |
| OATP1B3 inhibitior | + | 0.9208 | 92.08% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8790 | 87.90% |
| P-glycoprotein inhibitior | + | 0.7502 | 75.02% |
| P-glycoprotein substrate | + | 0.6767 | 67.67% |
| CYP3A4 substrate | + | 0.7537 | 75.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8720 | 87.20% |
| CYP3A4 inhibition | - | 0.7174 | 71.74% |
| CYP2C9 inhibition | - | 0.7339 | 73.39% |
| CYP2C19 inhibition | - | 0.6815 | 68.15% |
| CYP2D6 inhibition | - | 0.9119 | 91.19% |
| CYP1A2 inhibition | - | 0.8164 | 81.64% |
| CYP2C8 inhibition | + | 0.7144 | 71.44% |
| CYP inhibitory promiscuity | - | 0.9323 | 93.23% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6340 | 63.40% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.9059 | 90.59% |
| Skin irritation | - | 0.7392 | 73.92% |
| Skin corrosion | - | 0.9313 | 93.13% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7269 | 72.69% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.6481 | 64.81% |
| skin sensitisation | - | 0.8629 | 86.29% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5663 | 56.63% |
| Acute Oral Toxicity (c) | III | 0.3614 | 36.14% |
| Estrogen receptor binding | + | 0.8053 | 80.53% |
| Androgen receptor binding | + | 0.7526 | 75.26% |
| Thyroid receptor binding | - | 0.5274 | 52.74% |
| Glucocorticoid receptor binding | + | 0.7144 | 71.44% |
| Aromatase binding | + | 0.6467 | 64.67% |
| PPAR gamma | + | 0.7834 | 78.34% |
| Honey bee toxicity | - | 0.6169 | 61.69% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9239 | 92.39% |
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 |
|---|---|---|---|---|
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 98.92% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.87% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.08% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.30% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.52% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.88% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.08% | 94.45% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 91.51% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.42% | 100.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 89.37% | 94.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.25% | 92.86% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.01% | 85.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.83% | 96.38% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 88.04% | 85.31% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 87.79% | 98.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.56% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.37% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.04% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.78% | 95.89% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.71% | 95.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.42% | 95.89% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 84.55% | 92.98% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.15% | 97.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.08% | 96.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.79% | 92.50% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.01% | 94.23% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.39% | 97.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.81% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.54% | 92.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.28% | 94.33% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.15% | 82.50% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 81.04% | 97.86% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.92% | 89.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163014985 |
| LOTUS | LTS0240866 |
| wikiData | Q105246170 |