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(2R,3R,5S,8R,9S,10S,12R,13R,14R,17S)-2,12-dihydroxy-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

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 2a36ebae-ee68-4a0b-a495-9345b5c19fff
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2R,3R,5S,8R,9S,10S,12R,13R,14R,17S)-2,12-dihydroxy-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(COC2OC3C(CC4(C(C3(C)C)CCC5(C4CC(C6C5(CCC6C(C)(CCC=C(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)O)C)C=O)O)O)OC8C(C(C(CO8)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[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4C[C@H]([C@H]6[C@]5(CC[C@@H]6[C@](C)(CCC=C(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C)C=O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O
InChI InChI=1S/C52H86O22/c1-22(2)10-9-13-51(8,74-46-40(66)37(63)35(61)29(18-53)70-46)24-11-14-50(7)32(24)25(55)16-31-49(50,6)15-12-30-48(4,5)43(26(56)17-52(30,31)21-54)73-47-42(72-45-39(65)36(62)33(59)23(3)69-45)41(28(58)20-68-47)71-44-38(64)34(60)27(57)19-67-44/h10,21,23-47,53,55-66H,9,11-20H2,1-8H3/t23-,24-,25+,26+,27+,28-,29+,30-,31-,32-,33-,34-,35+,36+,37-,38+,39+,40+,41-,42+,43-,44-,45-,46-,47-,49+,50+,51-,52+/m0/s1
InChI Key OAXGXUUOBGAEOD-DBLAHILDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C52H86O22
Molecular Weight 1063.20 g/mol
Exact Mass 1062.56107437 g/mol
Topological Polar Surface Area (TPSA) 354.00 Ų
XlogP -0.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3R,5S,8R,9S,10S,12R,13R,14R,17S)-2,12-dihydroxy-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

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 98.71% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.20% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 96.63% 91.49%
CHEMBL3714130 P46095 G-protein coupled receptor 6 96.08% 97.36%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 95.00% 91.24%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.06% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.73% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.71% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.67% 97.09%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 90.58% 92.78%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.70% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.11% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.44% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 88.37% 95.93%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.13% 91.07%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.15% 97.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.97% 96.61%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.81% 91.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.15% 89.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.04% 95.71%
CHEMBL2179 P04062 Beta-glucocerebrosidase 83.74% 85.31%
CHEMBL2581 P07339 Cathepsin D 83.60% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.43% 94.45%
CHEMBL2243 O00519 Anandamide amidohydrolase 83.31% 97.53%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.69% 96.90%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.64% 95.56%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 82.58% 85.83%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 82.31% 80.78%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.25% 95.89%
CHEMBL233 P35372 Mu opioid receptor 81.71% 97.93%
CHEMBL5028 O14672 ADAM10 80.85% 97.50%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.85% 95.83%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.80% 92.88%

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.
Gynostemma pentaphyllum

Cross-Links

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PubChem 154496711
LOTUS LTS0028125
wikiData Q105188881