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[(3S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-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

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 29b18f0d-0ee6-4a74-86f7-0e7390e5108f
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [(3S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-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) CC1C(C(C(C(O1)OC2C(C(COC2OC3C(C(OC(C3O)OC4CC5C6CCC(C6(CC=C5C7(C4CC(CC7)OS(=O)(=O)O)C)C)C(C)(CC(=O)CC(C)C)O)C)O)OC8C(C(C(C(O8)C)O)O)OC9C(C(C(C(O9)C)O)O)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]([C@@H](CO[C@H]2O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O)O[C@H]4C[C@H]5[C@@H]6CC[C@@H]([C@]6(CC=C5[C@@]7(C4C[C@H](CC7)OS(=O)(=O)O)C)C)[C@](C)(CC(=O)CC(C)C)O)C)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)C)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)C)O)O)O)O)O)O)O
InChI InChI=1S/C56H92O27S/c1-21(2)16-26(57)19-56(9,69)34-11-10-29-28-18-32(31-17-27(83-84(70,71)72)12-14-54(31,7)30(28)13-15-55(29,34)8)78-51-45(68)46(38(61)25(6)76-51)80-52-47(81-49-43(66)40(63)35(58)22(3)74-49)39(62)33(20-73-52)79-53-48(42(65)37(60)24(5)77-53)82-50-44(67)41(64)36(59)23(4)75-50/h13,21-25,27-29,31-53,58-69H,10-12,14-20H2,1-9H3,(H,70,71,72)/t22-,23-,24-,25-,27+,28+,29+,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+,56+/m1/s1
InChI Key JVDBBDPEPHORLY-VEVXRGRVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C56H92O27S
Molecular Weight 1229.40 g/mol
Exact Mass 1228.55466883 g/mol
Topological Polar Surface Area (TPSA) 424.00 Ų
XlogP -2.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-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

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.59% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.90% 91.11%
CHEMBL2179 P04062 Beta-glucocerebrosidase 97.35% 85.31%
CHEMBL226 P30542 Adenosine A1 receptor 96.74% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.23% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.36% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.36% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.07% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.95% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.07% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.89% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 88.79% 91.19%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.12% 86.92%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.89% 95.71%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.47% 96.38%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.17% 100.00%
CHEMBL332 P03956 Matrix metalloproteinase-1 85.76% 94.50%
CHEMBL5028 O14672 ADAM10 85.52% 97.50%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 85.44% 92.78%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.38% 97.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.00% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.21% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.20% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.78% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 82.62% 92.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.54% 96.90%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.48% 97.14%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.95% 94.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.51% 96.77%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 80.98% 94.97%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.72% 91.07%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.70% 89.05%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.40% 97.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 102212511
LOTUS LTS0130819
wikiData Q105135610