[(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
| Internal ID | 308cd90e-409d-4906-a84a-94d5fa5bd1aa |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C55H90O27S/c1-21(2)15-25(56)18-55(8,68)34-10-9-28-27-17-32(30-16-26(82-83(69,70)71)11-13-53(30,6)29(27)12-14-54(28,34)7)77-50-44(67)45(37(60)24(5)76-50)79-52-47(81-49-43(66)41(64)36(59)23(4)75-49)39(62)33(20-73-52)78-51-46(38(61)31(57)19-72-51)80-48-42(65)40(63)35(58)22(3)74-48/h12,21-24,26-28,30-52,57-68H,9-11,13-20H2,1-8H3,(H,69,70,71)/t22-,23-,24-,26+,27+,28+,30-,31-,32+,33-,34+,35+,36-,37-,38+,39+,40+,41+,42-,43-,44-,45+,46-,47-,48+,49+,50+,51+,52+,53-,54+,55+/m1/s1 |
| InChI Key | PSCMXRBCOVMIQI-YVHUANEUSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C55H90O27S |
| Molecular Weight | 1215.40 g/mol |
| Exact Mass | 1214.53901876 g/mol |
| Topological Polar Surface Area (TPSA) | 424.00 Ų |
| XlogP | -3.10 |
| Atomic LogP (AlogP) | -2.04 |
| H-Bond Acceptor | 26 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/90f98e40-8585-11ee-a236-1541535824b5.jpg "2D Structure of [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8597 | 85.97% |
| Caco-2 | - | 0.8713 | 87.13% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.5784 | 57.84% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8296 | 82.96% |
| OATP1B3 inhibitior | + | 0.9177 | 91.77% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8276 | 82.76% |
| BSEP inhibitior | + | 0.9517 | 95.17% |
| P-glycoprotein inhibitior | + | 0.7438 | 74.38% |
| P-glycoprotein substrate | + | 0.7235 | 72.35% |
| CYP3A4 substrate | + | 0.7464 | 74.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8635 | 86.35% |
| CYP3A4 inhibition | - | 0.8527 | 85.27% |
| CYP2C9 inhibition | - | 0.7590 | 75.90% |
| CYP2C19 inhibition | - | 0.7324 | 73.24% |
| CYP2D6 inhibition | - | 0.8712 | 87.12% |
| CYP1A2 inhibition | - | 0.7604 | 76.04% |
| CYP2C8 inhibition | + | 0.7621 | 76.21% |
| CYP inhibitory promiscuity | - | 0.9008 | 90.08% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6000 | 60.00% |
| Carcinogenicity (trinary) | Non-required | 0.5613 | 56.13% |
| Eye corrosion | - | 0.9802 | 98.02% |
| Eye irritation | - | 0.9005 | 90.05% |
| Skin irritation | - | 0.7460 | 74.60% |
| Skin corrosion | - | 0.9043 | 90.43% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7413 | 74.13% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.5899 | 58.99% |
| skin sensitisation | - | 0.8423 | 84.23% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.9776 | 97.76% |
| Acute Oral Toxicity (c) | III | 0.5851 | 58.51% |
| Estrogen receptor binding | + | 0.8397 | 83.97% |
| Androgen receptor binding | + | 0.7360 | 73.60% |
| Thyroid receptor binding | + | 0.6336 | 63.36% |
| Glucocorticoid receptor binding | + | 0.8136 | 81.36% |
| Aromatase binding | + | 0.6280 | 62.80% |
| PPAR gamma | + | 0.8435 | 84.35% |
| Honey bee toxicity | - | 0.6537 | 65.37% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9934 | 99.34% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.00% | 97.25% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 98.58% | 85.31% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.43% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.96% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.67% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.94% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.28% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.30% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.95% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.31% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.13% | 100.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.54% | 86.92% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.53% | 91.19% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 86.94% | 92.78% |
| CHEMBL5028 | O14672 | ADAM10 | 86.86% | 97.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.70% | 96.77% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.36% | 96.38% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 86.36% | 97.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.25% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.03% | 95.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.00% | 96.00% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 84.57% | 94.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.24% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.11% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.91% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.65% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.37% | 96.90% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.61% | 97.14% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 81.97% | 94.97% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.54% | 92.88% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.49% | 94.33% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.40% | 97.50% |
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 | 101917210 |
| LOTUS | LTS0266559 |
| wikiData | Q104403275 |