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[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

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 3b4e70fb-e00e-4243-945a-f922a964f391
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C(C6(CC5)C)(CCC8C7(CC(C(C8(C)CO)OC9C(C(C(CO9)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)C)C)(C)C)O)O)O)CO)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)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(C[C@H]([C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
InChI InChI=1S/C59H96O28/c1-23-33(64)37(68)42(73)50(80-23)85-46-28(19-61)82-48(45(76)40(46)71)78-20-29-35(66)39(70)44(75)52(84-29)87-53(77)59-14-12-54(2,3)16-25(59)24-8-9-32-55(4)17-26(63)47(56(5,22-62)31(55)10-11-58(32,7)57(24,6)13-15-59)86-49-41(72)36(67)30(21-79-49)83-51-43(74)38(69)34(65)27(18-60)81-51/h8,23,25-52,60-76H,9-22H2,1-7H3/t23-,25-,26+,27+,28+,29+,30-,31+,32+,33-,34+,35+,36-,37+,38-,39-,40+,41+,42+,43+,44+,45+,46+,47-,48+,49-,50-,51-,52-,55-,56-,57+,58+,59-/m0/s1
InChI Key AOYZHYGKLZTHEZ-GUQFWLGESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C59H96O28
Molecular Weight 1253.40 g/mol
Exact Mass 1252.60881240 g/mol
Topological Polar Surface Area (TPSA) 453.00 Ų
XlogP -3.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

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 99.59% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 98.37% 95.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 98.18% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.14% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.41% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.79% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.03% 96.77%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.37% 95.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.95% 96.61%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.19% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.34% 86.33%
CHEMBL2581 P07339 Cathepsin D 86.25% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 85.76% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.58% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.52% 100.00%
CHEMBL4302 P08183 P-glycoprotein 1 84.93% 92.98%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.97% 94.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.72% 96.90%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.78% 95.89%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.60% 86.92%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.56% 91.07%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.48% 97.25%
CHEMBL5028 O14672 ADAM10 81.45% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.27% 94.33%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.22% 97.33%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 81.02% 83.57%
CHEMBL340 P08684 Cytochrome P450 3A4 81.01% 91.19%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.62% 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.
Pulsatilla cernua

Cross-Links

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PubChem 162852623
LOTUS LTS0081757
wikiData Q104916091