(3S,4R,5R,8S,9R,10S,13R,14S,15R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,8,15,16-tetrol
| Internal ID | 0b434779-f303-4e02-aaca-5cd539cf370b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | (3S,4R,5R,8S,9R,10S,13R,14S,15R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,8,15,16-tetrol |
| SMILES (Canonical) | CC(CCCC(C)C1C(C(C2C1(CCC3C2(CCC4C3(CCC(C4O)OC5C(C(C(CO5)O)O)OC)C)O)C)O)O)CO |
| SMILES (Isomeric) | C[C@@H](CCC[C@@H](C)[C@H]1[C@H]([C@@H]([C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H]([C@@H]4O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)OC)C)O)C)O)O)CO |
| InChI | InChI=1S/C33H58O10/c1-17(15-34)7-6-8-18(2)23-26(38)27(39)29-32(23,4)13-11-22-31(3)12-10-21(24(36)19(31)9-14-33(22,29)40)43-30-28(41-5)25(37)20(35)16-42-30/h17-30,34-40H,6-16H2,1-5H3/t17-,18+,19-,20+,21-,22+,23-,24+,25-,26+,27-,28+,29+,30-,31-,32+,33-/m0/s1 |
| InChI Key | QBIRGSQUIWXGOQ-CFSMESNZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H58O10 |
| Molecular Weight | 614.80 g/mol |
| Exact Mass | 614.40299804 g/mol |
| Topological Polar Surface Area (TPSA) | 169.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of (3S,4R,5R,8S,9R,10S,13R,14S,15R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,8,15,16-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/cbdd3720-8573-11ee-9aac-ab56815a7027.jpg "2D Structure of (3S,4R,5R,8S,9R,10S,13R,14S,15R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,8,15,16-tetrol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.87% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.46% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.13% | 97.25% |
| CHEMBL204 | P00734 | Thrombin | 96.08% | 96.01% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.94% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.81% | 95.93% |
| CHEMBL233 | P35372 | Mu opioid receptor | 95.53% | 97.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.77% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.76% | 94.45% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 94.24% | 95.58% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.78% | 97.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 92.24% | 92.88% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.52% | 98.95% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 90.38% | 95.36% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.01% | 89.63% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.94% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.29% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.14% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.94% | 97.14% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.87% | 89.05% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.24% | 94.75% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 86.04% | 92.78% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.04% | 92.86% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.35% | 97.28% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.85% | 95.89% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 84.70% | 95.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.43% | 97.79% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 84.06% | 100.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.58% | 93.18% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.47% | 96.43% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.25% | 91.24% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.87% | 91.07% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.43% | 95.83% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.36% | 91.03% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.34% | 96.47% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.01% | 98.10% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 81.88% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.60% | 92.62% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 81.23% | 95.42% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.15% | 97.29% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 81.10% | 91.96% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 80.72% | 92.98% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 80.64% | 92.50% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 80.45% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.32% | 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 | 25232745 |
| LOTUS | LTS0086198 |
| wikiData | Q105217820 |