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Astersaponin C

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 96bf5806-1ad6-4dd4-9194-d4c86acfa8ff
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2S,3R,4S,5R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aR,5R,6aS,6bR,10R,11S,12aR,14bS)-5,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-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(COC(C2OC3C(C(C(C(O3)C)OC4C(C(C(CO4)O)OC5C(C(C(CO5)O)O)O)O)OC6C(C(CO6)(CO)O)O)O)OC(=O)C78CCC(CC7C9=CCC1C(C9(CC8O)C)(CCC2C1(CC(C(C2(C)C)OC1C(C(C(C(O1)COC1C(C(C(CO1)O)O)O)O)O)O)O)C)C)(C)C)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](CO[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O[C@H]4[C@@H]([C@H]([C@H](CO4)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O[C@H]6[C@@H]([C@](CO6)(CO)O)O)O)OC(=O)[C@]78CCC(C[C@H]7C9=CCC1[C@]([C@@]9(C[C@H]8O)C)(CCC2[C@@]1(C[C@@H]([C@@H](C2(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O)O)O)C)C)(C)C)O)O)O)O
InChI InChI=1S/C73H118O38/c1-26-39(81)43(85)47(89)61(102-26)107-53-34(79)22-99-64(55(53)109-63-50(92)54(108-65-56(93)72(95,24-74)25-101-65)51(27(2)103-63)105-60-49(91)52(33(78)21-98-60)106-59-46(88)41(83)32(77)20-97-59)111-66(94)73-15-14-67(3,4)16-29(73)28-10-11-37-69(7)17-30(75)57(68(5,6)36(69)12-13-70(37,8)71(28,9)18-38(73)80)110-62-48(90)44(86)42(84)35(104-62)23-100-58-45(87)40(82)31(76)19-96-58/h10,26-27,29-65,74-93,95H,11-25H2,1-9H3/t26-,27-,29-,30-,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-,57-,58-,59-,60-,61-,62-,63-,64-,65-,69-,70+,71+,72+,73+/m0/s1
InChI Key YRHUFVXOCWGIII-ORWUQDDNSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C73H118O38
Molecular Weight 1603.70 g/mol
Exact Mass 1602.7301093 g/mol
Topological Polar Surface Area (TPSA) 590.00 Ų
XlogP -6.00

Synonyms

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NCGC00385156-01
125085-17-8

2D Structure

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2D Structure of Astersaponin C

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 99.01% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 96.06% 95.17%
CHEMBL226 P30542 Adenosine A1 receptor 93.93% 95.93%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.29% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.21% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.89% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.87% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.84% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.56% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.04% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.86% 97.09%
CHEMBL4302 P08183 P-glycoprotein 1 91.06% 92.98%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.73% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.50% 94.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.00% 94.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.43% 95.89%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.36% 91.24%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.10% 91.07%
CHEMBL1937 Q92769 Histone deacetylase 2 84.76% 94.75%
CHEMBL2581 P07339 Cathepsin D 84.74% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.74% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.71% 89.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.62% 95.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.12% 82.69%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.88% 99.23%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.84% 86.92%
CHEMBL340 P08684 Cytochrome P450 3A4 81.92% 91.19%
CHEMBL5028 O14672 ADAM10 80.03% 97.50%

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.
Aster tataricus

Cross-Links

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PubChem 75368807
LOTUS LTS0092802
wikiData Q105352802