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(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2R,3R,5R,6S)-5,6-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

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 a6bd2c1c-684b-4183-9db1-77a598e6e953
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2R,3R,5R,6S)-5,6-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
SMILES (Canonical) CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(CC(C(O7)O)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)CO)OC(=O)C
SMILES (Isomeric) C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)C=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H](C[C@H]([C@H](O7)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C
InChI InChI=1S/C59H90O27/c1-10-24(2)48(75)85-45-46(78-25(3)63)59(23-62)27(18-54(45,4)5)26-11-12-33-55(6)15-14-35(56(7,22-61)32(55)13-16-57(33,8)58(26,9)19-34(59)66)81-53-44(84-52-40(71)38(69)37(68)31(20-60)80-52)42(41(72)43(83-53)47(73)74)82-50-30(17-28(64)49(76)86-50)79-51-39(70)36(67)29(65)21-77-51/h10-11,22,27-46,49-53,60,62,64-72,76H,12-21,23H2,1-9H3,(H,73,74)/b24-10-/t27-,28+,29+,30+,31+,32+,33+,34+,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45-,46-,49-,50+,51-,52-,53+,55-,56-,57+,58+,59-/m0/s1
InChI Key SSOALNRVRBIEME-DOQKIOGCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C59H90O27
Molecular Weight 1231.30 g/mol
Exact Mass 1230.56694759 g/mol
Topological Polar Surface Area (TPSA) 424.00 Ų
XlogP 0.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2R,3R,5R,6S)-5,6-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

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 98.85% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.11% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 96.95% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.96% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.18% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.76% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.72% 86.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.50% 91.24%
CHEMBL2581 P07339 Cathepsin D 88.43% 98.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.96% 95.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.56% 95.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.94% 94.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.51% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.24% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.55% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.55% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 84.28% 95.93%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 84.26% 94.23%
CHEMBL5028 O14672 ADAM10 84.01% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.51% 91.07%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.38% 94.08%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.37% 96.90%
CHEMBL5255 O00206 Toll-like receptor 4 83.02% 92.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.79% 97.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.19% 96.77%
CHEMBL4302 P08183 P-glycoprotein 1 81.61% 92.98%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.22% 93.56%

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.
Camellia sinensis

Cross-Links

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PubChem 162956750
LOTUS LTS0118938
wikiData Q105259790