[(3S,4R,5R,6R)-5-[(2S,3S,4R,5R,6S)-5-[(2S,3R,4R,5R,6S)-4-[(2R,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(1R,4S,5S,8R,10R,14R,16R,19S)-5,9,9,14-tetramethyl-18-oxo-19-prop-1-en-2-yl-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]oxan-3-yl] hydrogen sulfate
| Internal ID | 7627b59d-5340-42ca-80ae-76bead0d6646 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | [(3S,4R,5R,6R)-5-[(2S,3S,4R,5R,6S)-5-[(2S,3R,4R,5R,6S)-4-[(2R,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(1R,4S,5S,8R,10R,14R,16R,19S)-5,9,9,14-tetramethyl-18-oxo-19-prop-1-en-2-yl-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]oxan-3-yl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C48H74O23S/c1-19(2)29-24-15-47(7)22-9-10-27-45(4,5)28(12-13-46(27,6)21(22)11-14-48(29,47)44(57)66-24)67-43-39(31(52)26(18-63-43)71-72(58,59)60)70-41-33(54)32(53)36(20(3)64-41)68-42-35(56)38(30(51)25(16-49)65-42)69-40-34(55)37(61-8)23(50)17-62-40/h9,20-21,23-43,49-56H,1,10-18H2,2-8H3,(H,58,59,60)/t20-,21+,23+,24+,25-,26-,27-,28+,29+,30+,31-,32+,33-,34+,35+,36-,37-,38+,39+,40+,41-,42-,43+,46-,47+,48-/m0/s1 |
| InChI Key | HCSHSQNAFMRKNJ-GNJIPELQSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C48H74O23S |
| Molecular Weight | 1051.20 g/mol |
| Exact Mass | 1050.43415978 g/mol |
| Topological Polar Surface Area (TPSA) | 343.00 Ų |
| XlogP | -0.50 |
| Atomic LogP (AlogP) | -0.87 |
| H-Bond Acceptor | 22 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of [(3S,4R,5R,6R)-5-[(2S,3S,4R,5R,6S)-5-[(2S,3R,4R,5R,6S)-4-[(2R,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(1R,4S,5S,8R,10R,14R,16R,19S)-5,9,9,14-tetramethyl-18-oxo-19-prop-1-en-2-yl-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]oxan-3-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/f1ecaa40-8761-11ee-b286-ebb80f1d3023.jpg "2D Structure of [(3S,4R,5R,6R)-5-[(2S,3S,4R,5R,6S)-5-[(2S,3R,4R,5R,6S)-4-[(2R,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(1R,4S,5S,8R,10R,14R,16R,19S)-5,9,9,14-tetramethyl-18-oxo-19-prop-1-en-2-yl-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]oxan-3-yl] hydrogen sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8546 | 85.46% |
| Caco-2 | - | 0.8726 | 87.26% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5400 | 54.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7999 | 79.99% |
| OATP1B3 inhibitior | + | 0.9263 | 92.63% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9246 | 92.46% |
| P-glycoprotein inhibitior | + | 0.7486 | 74.86% |
| P-glycoprotein substrate | + | 0.6998 | 69.98% |
| CYP3A4 substrate | + | 0.7459 | 74.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8714 | 87.14% |
| CYP3A4 inhibition | - | 0.7197 | 71.97% |
| CYP2C9 inhibition | - | 0.7308 | 73.08% |
| CYP2C19 inhibition | - | 0.6979 | 69.79% |
| CYP2D6 inhibition | - | 0.8678 | 86.78% |
| CYP1A2 inhibition | - | 0.7302 | 73.02% |
| CYP2C8 inhibition | + | 0.7428 | 74.28% |
| CYP inhibitory promiscuity | - | 0.8986 | 89.86% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.5700 | 57.00% |
| Carcinogenicity (trinary) | Non-required | 0.5358 | 53.58% |
| Eye corrosion | - | 0.9782 | 97.82% |
| Eye irritation | - | 0.9018 | 90.18% |
| Skin irritation | - | 0.7500 | 75.00% |
| Skin corrosion | - | 0.9137 | 91.37% |
| Ames mutagenesis | - | 0.6570 | 65.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7315 | 73.15% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8446 | 84.46% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6393 | 63.93% |
| Acute Oral Toxicity (c) | III | 0.5801 | 58.01% |
| Estrogen receptor binding | + | 0.8145 | 81.45% |
| Androgen receptor binding | + | 0.7469 | 74.69% |
| Thyroid receptor binding | + | 0.5485 | 54.85% |
| Glucocorticoid receptor binding | + | 0.7607 | 76.07% |
| Aromatase binding | + | 0.6463 | 64.63% |
| PPAR gamma | + | 0.8251 | 82.51% |
| Honey bee toxicity | - | 0.6084 | 60.84% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9905 | 99.05% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.46% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.32% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.58% | 96.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 94.03% | 97.36% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.44% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.05% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.87% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.77% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.43% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.24% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.61% | 89.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 87.84% | 89.67% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 87.51% | 97.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.96% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.83% | 97.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.98% | 95.83% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.70% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.54% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.52% | 91.19% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.40% | 86.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.26% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.29% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.29% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.00% | 92.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.76% | 95.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.86% | 99.23% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.86% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.64% | 97.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.89% | 96.77% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.54% | 91.03% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.49% | 100.00% |
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 | 162957465 |
| LOTUS | LTS0150778 |
| wikiData | Q105025945 |