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(2S,6R)-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

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID d5272ae1-df80-4a39-90f3-091407256556
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name (2S,6R)-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)CC[C@@H](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-SREOENJNSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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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

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,6R)-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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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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%

Plants that contains it

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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.
Solanum abutiloides

Cross-Links

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PubChem 163022875
LOTUS LTS0184956
wikiData Q105181827