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(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9-diacetyloxy-4-formyl-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(3-methylbutanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-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 cab4eb61-d212-4efb-99e2-bff53195ff0e
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)-8,9-diacetyloxy-4-formyl-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(3-methylbutanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-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)CC(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2OC(=O)C)C)C)(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)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) CC(C)CC(=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@H]([C@H](CO7)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)OC(=O)C)CO)OC(=O)C
InChI InChI=1S/C61H94O28/c1-25(2)17-37(69)85-49-50(82-27(4)66)61(24-64)29(18-56(49,5)6)28-11-12-34-57(7)15-14-35(58(8,23-63)33(57)13-16-59(34,9)60(28,10)19-36(61)81-26(3)65)84-55-48(89-53-43(75)41(73)40(72)32(20-62)83-53)45(44(76)46(87-55)51(77)78)86-54-47(39(71)31(68)22-80-54)88-52-42(74)38(70)30(67)21-79-52/h11,23,25,29-36,38-50,52-55,62,64,67-68,70-76H,12-22,24H2,1-10H3,(H,77,78)/t29-,30+,31-,32+,33+,34+,35-,36+,38-,39-,40-,41-,42+,43+,44-,45-,46-,47+,48+,49-,50-,52-,53-,54-,55+,57-,58-,59+,60+,61-/m0/s1
InChI Key DHFXNNAECYNJCO-GBCWFPNASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C61H94O28
Molecular Weight 1275.40 g/mol
Exact Mass 1274.59316234 g/mol
Topological Polar Surface Area (TPSA) 430.00 Ų
XlogP -0.30

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)-8,9-diacetyloxy-4-formyl-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(3-methylbutanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.60% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.03% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.30% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.14% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 89.40% 90.17%
CHEMBL5028 O14672 ADAM10 88.67% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.66% 94.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.48% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.79% 95.56%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 86.17% 94.08%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.95% 96.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.51% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.20% 91.07%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.36% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.05% 93.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.83% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.59% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.93% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.73% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 82.34% 92.50%
CHEMBL226 P30542 Adenosine A1 receptor 82.19% 95.93%
CHEMBL4208 P20618 Proteasome component C5 81.17% 90.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.16% 91.24%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.12% 86.33%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.02% 97.29%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.82% 95.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.36% 96.90%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.35% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.32% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.19% 93.00%

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 102187255
LOTUS LTS0191808
wikiData Q104979992