(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5S,6S,8S,10S,13S,14S,16S,17R)-16-hydroxy-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-6-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
| Internal ID | 7f6006d6-8205-4eb5-8741-5731434176a6 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroid glucuronide conjugates |
| IUPAC Name | (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5S,6S,8S,10S,13S,14S,16S,17R)-16-hydroxy-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-6-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H54O13S/c1-16(2)7-6-10-33(5,40)28-22(34)15-20-18-14-23(46-47(41,42)43)21-13-17(8-11-31(21,3)19(18)9-12-32(20,28)4)44-30-26(37)24(35)25(36)27(45-30)29(38)39/h9,16-18,20-28,30,34-37,40H,6-8,10-15H2,1-5H3,(H,38,39)(H,41,42,43)/t17-,18+,20-,21+,22-,23-,24-,25-,26+,27-,28-,30+,31+,32-,33-/m0/s1 |
| InChI Key | HBXRYRGHUVPFTA-DUEAHTJWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H54O13S |
| Molecular Weight | 690.80 g/mol |
| Exact Mass | 690.32851295 g/mol |
| Topological Polar Surface Area (TPSA) | 229.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.19 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5S,6S,8S,10S,13S,14S,16S,17R)-16-hydroxy-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-6-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/553efd70-8142-11ee-b02c-63c84636258f.jpg "2D Structure of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5S,6S,8S,10S,13S,14S,16S,17R)-16-hydroxy-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-6-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8905 | 89.05% |
| Caco-2 | - | 0.8737 | 87.37% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.5022 | 50.22% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8703 | 87.03% |
| OATP1B3 inhibitior | + | 0.9158 | 91.58% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6605 | 66.05% |
| P-glycoprotein inhibitior | + | 0.6954 | 69.54% |
| P-glycoprotein substrate | + | 0.5749 | 57.49% |
| CYP3A4 substrate | + | 0.7304 | 73.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8800 | 88.00% |
| CYP3A4 inhibition | - | 0.6944 | 69.44% |
| CYP2C9 inhibition | - | 0.7478 | 74.78% |
| CYP2C19 inhibition | - | 0.7072 | 70.72% |
| CYP2D6 inhibition | - | 0.8622 | 86.22% |
| CYP1A2 inhibition | - | 0.7367 | 73.67% |
| CYP2C8 inhibition | + | 0.7388 | 73.88% |
| CYP inhibitory promiscuity | - | 0.8598 | 85.98% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Non-required | 0.6158 | 61.58% |
| Eye corrosion | - | 0.9800 | 98.00% |
| Eye irritation | - | 0.9192 | 91.92% |
| Skin irritation | - | 0.7317 | 73.17% |
| Skin corrosion | - | 0.8876 | 88.76% |
| Ames mutagenesis | - | 0.7178 | 71.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4021 | 40.21% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.5601 | 56.01% |
| skin sensitisation | - | 0.8295 | 82.95% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.9649 | 96.49% |
| Acute Oral Toxicity (c) | III | 0.5502 | 55.02% |
| Estrogen receptor binding | + | 0.7673 | 76.73% |
| Androgen receptor binding | + | 0.7100 | 71.00% |
| Thyroid receptor binding | - | 0.5385 | 53.85% |
| Glucocorticoid receptor binding | + | 0.6702 | 67.02% |
| Aromatase binding | + | 0.6153 | 61.53% |
| PPAR gamma | + | 0.6801 | 68.01% |
| Honey bee toxicity | - | 0.7232 | 72.32% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9958 | 99.58% |
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 |
|---|---|---|---|---|
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 99.60% | 85.31% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.80% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.58% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.99% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.12% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.59% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.26% | 85.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.90% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.59% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.45% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.44% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.47% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.97% | 93.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.38% | 94.08% |
| CHEMBL5028 | O14672 | ADAM10 | 87.93% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.52% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.99% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.78% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.42% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.18% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.53% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.34% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.11% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.85% | 92.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.48% | 96.90% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 83.13% | 94.97% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.04% | 94.62% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.38% | 100.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.23% | 94.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.84% | 97.14% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.60% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.09% | 97.29% |
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 | 10723318 |
| LOTUS | LTS0082570 |
| wikiData | Q105025526 |