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(2S,3S,4S,5R,6R)-6-[[(3S,4aS,6aR,6bS,8aS,12aS,14aS,14bR)-8a-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-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 b01caaa6-94a5-4358-9e2d-7c9657375b9b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3S,4S,5R,6R)-6-[[(3S,4aS,6aR,6bS,8aS,12aS,14aS,14bR)-8a-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4)C)C)(C)C)OC8C(C(C(C(O8)C(=O)O)O)O)O)C)(C)C)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](CO[C@H]2OC(=O)[C@@]34CC[C@@]5(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]([C@H](O8)C(=O)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)C)O)O)O)O)O
InChI InChI=1S/C47H74O17/c1-21-28(49)30(51)33(54)38(60-21)63-36-29(50)24(48)20-59-40(36)64-41(58)47-17-15-42(2,3)19-23(47)22-9-10-26-44(6)13-12-27(61-39-34(55)31(52)32(53)35(62-39)37(56)57)43(4,5)25(44)11-14-46(26,8)45(22,7)16-18-47/h9,21,23-36,38-40,48-55H,10-20H2,1-8H3,(H,56,57)/t21-,23-,24-,25+,26-,27-,28-,29-,30+,31-,32-,33+,34+,35-,36+,38-,39+,40-,44-,45+,46+,47-/m0/s1
InChI Key OCHWMXWUOZTUSN-MILPKBELSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H74O17
Molecular Weight 911.10 g/mol
Exact Mass 910.49260089 g/mol
Topological Polar Surface Area (TPSA) 272.00 Ų
XlogP 3.30

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,4aS,6aR,6bS,8aS,12aS,14aS,14bR)-8a-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-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 97.54% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.45% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.44% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.19% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.00% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.97% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.11% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.23% 96.77%
CHEMBL2581 P07339 Cathepsin D 85.88% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.44% 97.09%
CHEMBL5028 O14672 ADAM10 84.84% 97.50%
CHEMBL4302 P08183 P-glycoprotein 1 83.09% 92.98%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.84% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.43% 91.19%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.86% 93.00%
CHEMBL221 P23219 Cyclooxygenase-1 81.83% 90.17%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162952894
LOTUS LTS0131308
wikiData Q105189378