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[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aS,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-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 a0f7037a-1fb7-4ea8-bf8c-2977f3ebc809
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aS,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5CCC6C7(CCC(C(C7CCC6(C5(CC4)C)C)(C)C)OC8C(C(C(CO8)O)O)O)C)(C)C)COC9C(C(C(C(O9)CO)O)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]([C@H](O[C@H]2OC(=O)[C@@]34CC[C@@]5([C@@H]([C@@H]3CC(CC4)(C)C)CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)C)C)C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O
InChI InChI=1S/C53H88O21/c1-23-32(56)36(60)41(65)45(69-23)73-42-38(62)35(59)28(22-68-43-40(64)37(61)34(58)27(20-54)70-43)71-46(42)74-47(66)53-17-15-48(2,3)19-25(53)24-9-10-30-50(6)13-12-31(72-44-39(63)33(57)26(55)21-67-44)49(4,5)29(50)11-14-52(30,8)51(24,7)16-18-53/h23-46,54-65H,9-22H2,1-8H3/t23-,24+,25-,26-,27+,28+,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39+,40+,41+,42+,43+,44-,45-,46-,50-,51+,52+,53-/m0/s1
InChI Key XNHHIXOKTCFMHQ-YQDMODAUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C53H88O21
Molecular Weight 1061.30 g/mol
Exact Mass 1060.58180981 g/mol
Topological Polar Surface Area (TPSA) 334.00 Ų
XlogP 1.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aS,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.67% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.67% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.78% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.91% 96.61%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.51% 97.36%
CHEMBL226 P30542 Adenosine A1 receptor 92.16% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.05% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.35% 97.25%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.30% 95.50%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.41% 86.92%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.30% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.51% 89.00%
CHEMBL2581 P07339 Cathepsin D 86.73% 98.95%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.34% 91.24%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.01% 96.77%
CHEMBL233 P35372 Mu opioid receptor 85.26% 97.93%
CHEMBL5255 O00206 Toll-like receptor 4 85.00% 92.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.90% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.82% 92.94%
CHEMBL4302 P08183 P-glycoprotein 1 84.19% 92.98%
CHEMBL1914 P06276 Butyrylcholinesterase 83.53% 95.00%
CHEMBL5028 O14672 ADAM10 83.25% 97.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.15% 95.89%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.13% 95.83%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 82.86% 97.86%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.79% 96.38%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.22% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.78% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.32% 94.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.11% 99.17%

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.
Cephalaria scoparia

Cross-Links

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PubChem 162935971
LOTUS LTS0203173
wikiData Q105331662