8a-[3-[3,4-Dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-(3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl)oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

Details

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Internal ID 36d27c04-7aee-4ac4-adc9-f17e3082cd5b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 8a-[3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-(3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl)oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)C)(CCC7C6(CC(C(C7(C)C(=O)O)OC8C(C(C(C(O8)C(=O)OC)O)O)O)O)C)C)(C)C)O)O)O)O)OC9C(C(C(CO9)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)C)(CCC7C6(CC(C(C7(C)C(=O)O)OC8C(C(C(C(O8)C(=O)OC)O)O)O)O)C)C)(C)C)O)O)O)O)OC9C(C(C(CO9)O)O)O
InChI InChI=1S/C53H82O24/c1-21-37(73-42-34(62)29(57)25(55)19-70-42)33(61)36(64)43(72-21)75-39-30(58)26(56)20-71-45(39)77-47(68)53-15-13-48(2,3)17-23(53)22-9-10-27-49(4)18-24(54)40(76-44-35(63)31(59)32(60)38(74-44)41(65)69-8)52(7,46(66)67)28(49)11-12-51(27,6)50(22,5)14-16-53/h9,21,23-40,42-45,54-64H,10-20H2,1-8H3,(H,66,67)
InChI Key NLYNGEGTELKAET-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C53H82O24
Molecular Weight 1103.20 g/mol
Exact Mass 1102.51960348 g/mol
Topological Polar Surface Area (TPSA) 377.00 Ų
XlogP -0.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8a-[3-[3,4-Dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-(3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl)oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-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 99.34% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.03% 97.36%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.36% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.24% 94.45%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.40% 95.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.21% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.11% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 88.87% 91.19%
CHEMBL221 P23219 Cyclooxygenase-1 86.95% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.63% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.60% 93.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.18% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.16% 91.07%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 83.85% 87.67%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.72% 97.09%
CHEMBL5028 O14672 ADAM10 83.04% 97.50%
CHEMBL2581 P07339 Cathepsin D 80.33% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.23% 92.62%
CHEMBL4302 P08183 P-glycoprotein 1 80.21% 92.98%

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.
Medicago sativa

Cross-Links

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PubChem 162881905
LOTUS LTS0103379
wikiData Q105181630