(3S,5S,6S,8S,9R,10S,13R,14S,15S,17R)-17-[(2R,5S)-5-[(2S,3S,4R,5R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol
| Internal ID | 71edb436-b30e-44b8-a95e-3fd954341289 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | (3S,5S,6S,8S,9R,10S,13R,14S,15S,17R)-17-[(2R,5S)-5-[(2S,3S,4R,5R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H66O13/c1-18(2)25(49-35-32(30(44)26(16-39)50-35)51-34-31(45)29(43)27(47-6)17-48-34)8-7-19(3)21-14-23(41)33-37(21,5)12-10-28-36(4)11-9-20(40)13-22(36)24(42)15-38(28,33)46/h18-35,39-46H,7-17H2,1-6H3/t19-,20+,21-,22-,23+,24+,25+,26-,27-,28-,29+,30-,31-,32+,33-,34+,35+,36+,37-,38+/m1/s1 |
| InChI Key | JVERCROVANKHBR-RWJLKENHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H66O13 |
| Molecular Weight | 730.90 g/mol |
| Exact Mass | 730.45034216 g/mol |
| Topological Polar Surface Area (TPSA) | 208.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.08 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of (3S,5S,6S,8S,9R,10S,13R,14S,15S,17R)-17-[(2R,5S)-5-[(2S,3S,4R,5R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/447daa90-864d-11ee-abd8-1be40f186031.jpg "2D Structure of (3S,5S,6S,8S,9R,10S,13R,14S,15S,17R)-17-[(2R,5S)-5-[(2S,3S,4R,5R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4742 | 47.42% |
| Caco-2 | - | 0.8755 | 87.55% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6600 | 66.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8174 | 81.74% |
| OATP1B3 inhibitior | + | 0.9327 | 93.27% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.5617 | 56.17% |
| P-glycoprotein inhibitior | + | 0.7160 | 71.60% |
| P-glycoprotein substrate | + | 0.6511 | 65.11% |
| CYP3A4 substrate | + | 0.7514 | 75.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8413 | 84.13% |
| CYP3A4 inhibition | - | 0.9428 | 94.28% |
| CYP2C9 inhibition | - | 0.8777 | 87.77% |
| CYP2C19 inhibition | - | 0.8820 | 88.20% |
| CYP2D6 inhibition | - | 0.9484 | 94.84% |
| CYP1A2 inhibition | - | 0.9221 | 92.21% |
| CYP2C8 inhibition | + | 0.5833 | 58.33% |
| CYP inhibitory promiscuity | - | 0.9645 | 96.45% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6193 | 61.93% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9173 | 91.73% |
| Skin irritation | - | 0.7214 | 72.14% |
| Skin corrosion | - | 0.9502 | 95.02% |
| Ames mutagenesis | - | 0.6442 | 64.42% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7725 | 77.25% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.8170 | 81.70% |
| skin sensitisation | - | 0.9215 | 92.15% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7103 | 71.03% |
| Acute Oral Toxicity (c) | I | 0.6583 | 65.83% |
| Estrogen receptor binding | + | 0.6953 | 69.53% |
| Androgen receptor binding | + | 0.6994 | 69.94% |
| Thyroid receptor binding | - | 0.6171 | 61.71% |
| Glucocorticoid receptor binding | - | 0.5383 | 53.83% |
| Aromatase binding | + | 0.6124 | 61.24% |
| PPAR gamma | + | 0.6579 | 65.79% |
| Honey bee toxicity | - | 0.5722 | 57.22% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.6851 | 68.51% |
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 |
|---|---|---|---|---|
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 98.44% | 95.58% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.41% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.90% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.86% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.22% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.32% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.49% | 97.09% |
| CHEMBL204 | P00734 | Thrombin | 92.26% | 96.01% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.92% | 97.93% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 90.47% | 98.10% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.41% | 95.89% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 89.10% | 93.18% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.14% | 100.00% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 87.44% | 92.98% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.31% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.95% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.71% | 97.14% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 86.65% | 99.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 86.60% | 94.45% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.29% | 91.03% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 86.01% | 92.78% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.75% | 95.50% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 85.43% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.40% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.83% | 92.86% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 84.79% | 95.36% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 84.68% | 97.53% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.05% | 96.61% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 83.80% | 97.86% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.48% | 96.77% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.86% | 89.05% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.62% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.58% | 96.47% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.97% | 98.05% |
| CHEMBL4105786 | P41182 | B-cell lymphoma 6 protein | 81.89% | 92.86% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.34% | 91.24% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.28% | 95.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.86% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.75% | 96.43% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 80.31% | 99.17% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.14% | 95.71% |
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.
To see more specific details click the taxa you are interested in.
| Printzia polifolia |
| PubChem | 162916606 |
| LOTUS | LTS0138326 |
| wikiData | Q105135639 |