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6-[(8a-Carboxy-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]-4-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxyoxane-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 353a233c-46e0-4ecc-9b9d-b010c9619494
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 6-[(8a-carboxy-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]-4-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxyoxane-2-carboxylic acid
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)O)O)C)C)C2C1)C)C(=O)O)C
SMILES (Isomeric) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)O)O)C)C)C2C1)C)C(=O)O)C
InChI InChI=1S/C47H74O18/c1-42(2)14-16-47(41(58)59)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-33(55)35(31(53)36(65-40)37(56)57)64-39-32(54)34(29(51)24(19-48)61-39)63-38-30(52)28(50)23(49)20-60-38/h8,22-36,38-40,48-55H,9-20H2,1-7H3,(H,56,57)(H,58,59)
InChI Key RVBWZIGAJCWQFF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H74O18
Molecular Weight 927.10 g/mol
Exact Mass 926.48751551 g/mol
Topological Polar Surface Area (TPSA) 292.00 Ų
XlogP 3.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[(8a-Carboxy-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]-4-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxyoxane-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 97.67% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.90% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.94% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.43% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.84% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.93% 86.33%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.83% 95.17%
CHEMBL2581 P07339 Cathepsin D 84.13% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.96% 89.00%
CHEMBL5028 O14672 ADAM10 82.34% 97.50%
CHEMBL5255 O00206 Toll-like receptor 4 81.77% 92.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.56% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.48% 93.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.40% 96.77%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.36% 95.50%
CHEMBL226 P30542 Adenosine A1 receptor 81.07% 95.93%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.02% 94.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.87% 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.
Guapira graciliflora

Cross-Links

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PubChem 162878257
LOTUS LTS0084775
wikiData Q105245950