gordonoside L

Details

• Internal ID: 0a1d8837-d602-4884-8a1a-f9dd68f7a4e5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-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,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(CO8)O)O)O)O)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C
• SMILES (Isomeric): C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)O
• InChI: InChI=1S/C52H82O23/c1-47(2)14-15-52(46(67)75-43-35(62)33(60)32(59)25(18-53)70-43)22(16-47)21-8-9-27-49(5)12-11-29(48(3,4)26(49)10-13-50(27,6)51(21,7)17-28(52)56)71-44-37(64)38(36(63)39(73-44)41(65)66)72-45-40(31(58)24(55)20-69-45)74-42-34(61)30(57)23(54)19-68-42/h8,22-40,42-45,53-64H,9-20H2,1-7H3,(H,65,66)/t22-,23-,24-,25+,26-,27+,28+,29-,30-,31-,32+,33-,34+,35+,36-,37+,38-,39-,40+,42-,43-,44+,45-,49-,50+,51+,52+/m0/s1
• InChI Key: DIPDDQDKKVVWRH-ILKBLGRDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₂O₂₃
• Molecular Weight: 1075.20 g/mol
• Exact Mass: 1074.52468886 g/mol
• Topological Polar Surface Area (TPSA): 371.00 Ų
• XlogP: 0.70

Synonyms

• CHEBI:67500
• CHEMBL1782845
• DTXSID701099730
• Q27135968
• 1-O-[(3beta,16alpha)-3-{[alpha-L-Arabinopyranosyl-(1->2)-alpha-L-arabinopyranosyl-(1->3)-beta-D-glucopyranuronosyl]oxy}-16-hydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose
• 1293918-34-9
• beta-D-Glucopyranosiduronic acid, (3beta,16alpha)-28-(beta-D-glucopyranosyloxy)-16-hydroxy-28-oxoolean-12-en-3-yl O-alpha-L-arabinopyranosyl-(1-->2)-O-alpha-L-arabinopyranosyl-(1-->3)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

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	97.42%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.64%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.90%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.28%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.96%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.32%	97.09%
CHEMBL5028	O14672	ADAM10	85.22%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.48%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	84.22%	95.93%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.14%	94.33%
CHEMBL2581	P07339	Cathepsin D	82.96%	98.95%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	82.47%	89.44%
CHEMBL5255	O00206	Toll-like receptor 4	82.16%	92.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.06%	89.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.60%	96.21%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.38%	93.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.68%	86.92%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.59%	97.36%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.15%	95.50%

Plants that contains it

• Polyspora chrysandra

Cross-Links

• PubChem: 54581245
• LOTUS: LTS0102508
• wikiData: Q27135968