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(3S,5S,8R,9S,10S,13R,14R,17S)-17-[(2S,5S)-2,5-dihydroxy-6-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-6-en-2-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2R,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-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 f020be29-467b-45dc-9991-83488a87d729
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (3S,5S,8R,9S,10S,13R,14R,17S)-17-[(2S,5S)-2,5-dihydroxy-6-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-6-en-2-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2R,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-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(COC2OC3CCC4(C5CCC6C(CCC6(C5(CCC4C3(C)C)C)C)C(CCC(C(=C)C)O)(COC7C(C(C(C(O7)CO)O)O)O)O)C=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]3CC[C@@]4([C@H]5CC[C@@H]6[C@H](CC[C@]6([C@@]5(CC[C@H]4C3(C)C)C)C)[C@@](CC[C@@H](C(=C)C)O)(CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C=O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O
InChI InChI=1S/C52H86O22/c1-23(2)27(55)11-17-52(66,22-69-45-40(64)38(62)36(60)30(18-53)71-45)26-10-14-49(6)25(26)8-9-32-50(49,7)15-12-31-48(4,5)33(13-16-51(31,32)21-54)72-47-43(74-46-41(65)37(61)34(58)24(3)70-46)42(29(57)20-68-47)73-44-39(63)35(59)28(56)19-67-44/h21,24-47,53,55-66H,1,8-20,22H2,2-7H3/t24-,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 PPUWTMMPCPRUMR-WJGZZZSTSA-N
Popularity 0 references 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 -0.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,5S,8R,9S,10S,13R,14R,17S)-17-[(2S,5S)-2,5-dihydroxy-6-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-6-en-2-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2R,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-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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.47% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.77% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.16% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.81% 97.25%
CHEMBL233 P35372 Mu opioid receptor 93.26% 97.93%
CHEMBL1951 P21397 Monoamine oxidase A 93.02% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.80% 97.09%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 92.27% 91.24%
CHEMBL2581 P07339 Cathepsin D 90.99% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.62% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.65% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.45% 95.89%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.20% 92.88%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.12% 92.94%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.98% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.98% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.85% 97.36%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 86.59% 92.78%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.46% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.45% 95.89%
CHEMBL325 Q13547 Histone deacetylase 1 86.44% 95.92%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.54% 97.14%
CHEMBL2179 P04062 Beta-glucocerebrosidase 84.77% 85.31%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.36% 92.86%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.81% 97.29%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.63% 95.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.51% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.27% 94.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.73% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.57% 98.75%
CHEMBL1937 Q92769 Histone deacetylase 2 80.84% 94.75%
CHEMBL2243 O00519 Anandamide amidohydrolase 80.72% 97.53%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.36% 95.71%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 80.08% 97.86%

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 162960953
LOTUS LTS0093707
wikiData Q105213053