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6-[[8a-[3-[5-[3,5-Dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2,5,8-trihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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 469c668c-43f7-4952-8ab5-ec4dad87d5a2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 6-[[8a-[3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2,5,8-trihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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(COC(C2O)OC3C(OC(C(C3O)O)OC4C(C(COC4OC(=O)C56CCC(CC5C7=CCC8C9(CC(C(C(C9C(CC8(C7(CC6O)C)C)O)(C)CO)OC1C(C(C(C(O1)C(=O)O)O)O)O)O)C)(C)C)O)O)C)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(COC(C2O)OC3C(OC(C(C3O)O)OC4C(C(COC4OC(=O)C56CCC(CC5C7=CCC8C9(CC(C(C(C9C(CC8(C7(CC6O)C)C)O)(C)CO)OC1C(C(C(C(O1)C(=O)O)O)O)O)O)C)(C)C)O)O)C)O)O)O)O
InChI InChI=1S/C58H92O29/c1-20-30(65)32(67)36(71)48(80-20)83-41-27(63)18-78-47(39(41)74)82-40-21(2)81-49(38(73)35(40)70)85-43-31(66)26(62)17-79-51(43)87-52(77)58-12-11-53(3,4)13-23(58)22-9-10-28-54(5)14-25(61)45(86-50-37(72)33(68)34(69)42(84-50)46(75)76)55(6,19-59)44(54)24(60)15-57(28,8)56(22,7)16-29(58)64/h9,20-21,23-45,47-51,59-74H,10-19H2,1-8H3,(H,75,76)
InChI Key QXLGWIOGISQPDB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C58H92O29
Molecular Weight 1253.30 g/mol
Exact Mass 1252.57242689 g/mol
Topological Polar Surface Area (TPSA) 470.00 Ų
XlogP -3.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[[8a-[3-[5-[3,5-Dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2,5,8-trihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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 98.67% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.02% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.88% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.68% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.45% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.23% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.67% 96.77%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.94% 97.25%
CHEMBL2581 P07339 Cathepsin D 87.47% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.85% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 81.91% 94.75%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.58% 96.61%
CHEMBL233 P35372 Mu opioid receptor 81.49% 97.93%
CHEMBL5028 O14672 ADAM10 81.26% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.82% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.06% 100.00%

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.
Manilkara hexandra
Mimusops laurifolia
Tieghemella heckelii

Cross-Links

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PubChem 74203438
LOTUS LTS0200250
wikiData Q105229686