gordonoside K

Details

• Internal ID: 7e3d6835-5949-47cb-8967-e02e667daf74
• 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]-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-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)O)O)C)C(=O)OC8C(C(C(C(O8)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)O
• InChI: InChI=1S/C47H74O19/c1-42(2)14-15-47(41(60)66-39-32(55)30(53)29(52)23(18-48)62-39)21(16-42)20-8-9-25-44(5)12-11-27(43(3,4)24(44)10-13-45(25,6)46(20,7)17-26(47)50)63-40-34(57)35(33(56)36(65-40)37(58)59)64-38-31(54)28(51)22(49)19-61-38/h8,21-36,38-40,48-57H,9-19H2,1-7H3,(H,58,59)/t21-,22-,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: CGHIFJOGGKUIFS-SPTOROIVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₄O₁₉
• Molecular Weight: 943.10 g/mol
• Exact Mass: 942.48243013 g/mol
• Topological Polar Surface Area (TPSA): 312.00 Ų
• XlogP: 2.20

Synonyms

• CHEBI:67499
• CHEMBL1782844
• DTXSID001103431
• Q27135967
• 1-O-[(3beta,16alpha)-3-{[3-O-(alpha-L-Arabinopyranosyl)-beta-D-glucopyranuronosyl]oxy}-16-hydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose
• 1293918-33-8
• beta-D-Glucopyranosiduronic acid, (3beta,16alpha)-28-(beta-D-glucopyranosyloxy)-16-hydroxy-28-oxoolean-12-en-3-yl 3-O-alpha-L-arabinopyranosyl-

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	97.92%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.53%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.90%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.35%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.96%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.71%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.48%	100.00%
CHEMBL5028	O14672	ADAM10	84.26%	97.50%
CHEMBL226	P30542	Adenosine A1 receptor	83.58%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.10%	89.00%
CHEMBL5255	O00206	Toll-like receptor 4	82.79%	92.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.49%	94.33%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	82.25%	89.44%
CHEMBL2581	P07339	Cathepsin D	82.04%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.92%	93.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.18%	96.21%

Plants that contains it

• Polyspora chrysandra

Cross-Links

• PubChem: 54587128
• LOTUS: LTS0201895
• wikiData: Q27135967