(2S)-2-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-3-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one
Internal ID | 68bb13a8-7460-4a7c-9997-578f06af1b8a |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
IUPAC Name | (2S)-2-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-3-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C(C3)CCC5C4CCC6(C5CC(C6C(C)C(=O)CCC(C)COC7C(C(C(C(O7)CO)O)O)O)O)C)C)CO)OC8C(C(C(CO8)O)O)O)O)O |
SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@]4([C@H](C3)CC[C@@H]5[C@@H]4CC[C@]6([C@H]5C[C@H]([C@@H]6[C@H](C)C(=O)CCC(C)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)CO)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O |
InChI | InChI=1S/C50H84O22/c1-20(18-65-45-41(63)37(59)36(58)31(16-51)69-45)6-9-28(53)21(2)33-29(54)15-27-25-8-7-23-14-24(10-12-49(23,4)26(25)11-13-50(27,33)5)68-47-42(64)39(61)43(32(17-52)70-47)71-48-44(38(60)34(56)22(3)67-48)72-46-40(62)35(57)30(55)19-66-46/h20-27,29-48,51-52,54-64H,6-19H2,1-5H3/t20?,21-,22+,23+,24+,25-,26+,27+,29-,30-,31-,32-,33+,34+,35+,36-,37+,38-,39-,40-,41-,42-,43-,44-,45-,46+,47-,48+,49+,50+/m1/s1 |
InChI Key | NMKPAERQRHRSRV-SRXUINFNSA-N |
Popularity | 0 references in papers |
Molecular Formula | C50H84O22 |
Molecular Weight | 1037.20 g/mol |
Exact Mass | 1036.54542430 g/mol |
Topological Polar Surface Area (TPSA) | 354.00 Ų |
XlogP | -1.50 |
There are no found synonyms. |
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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.62% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.53% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.60% | 97.25% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 95.58% | 95.58% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.25% | 97.09% |
CHEMBL237 | P41145 | Kappa opioid receptor | 92.70% | 98.10% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.33% | 96.38% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 91.19% | 95.93% |
CHEMBL233 | P35372 | Mu opioid receptor | 91.15% | 97.93% |
CHEMBL220 | P22303 | Acetylcholinesterase | 89.86% | 94.45% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.81% | 96.61% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.80% | 89.05% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.31% | 96.77% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.26% | 100.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.90% | 94.45% |
CHEMBL2094135 | Q96BI3 | Gamma-secretase | 88.48% | 98.05% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.05% | 96.21% |
CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 87.97% | 97.86% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.85% | 89.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.20% | 92.50% |
CHEMBL2581 | P07339 | Cathepsin D | 87.19% | 98.95% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 86.28% | 97.50% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.26% | 95.89% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.09% | 91.19% |
CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.88% | 93.18% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.64% | 97.29% |
CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 84.41% | 98.46% |
CHEMBL4302 | P08183 | P-glycoprotein 1 | 84.34% | 92.98% |
CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 84.04% | 95.36% |
CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.12% | 82.50% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.83% | 90.71% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.77% | 96.00% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.23% | 100.00% |
CHEMBL5028 | O14672 | ADAM10 | 82.11% | 97.50% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.09% | 100.00% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.61% | 96.47% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.26% | 91.24% |
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.
Solanum abutiloides |
PubChem | 10796127 |
LOTUS | LTS0119002 |
wikiData | Q105181828 |