Gordonoside F

Details

• Internal ID: 42c88b65-2d17-4adb-9866-f85c0e830d30
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-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): CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C(=O)OC)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)O)C)CO)OC(=O)C(=CC)C
• SMILES (Isomeric): C/C=C(/C)\C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)C(=O)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)C)C)C)O)CO)(C)C)OC(=O)/C(=C\C)/C
• InChI: InChI=1S/C52H78O19/c1-12-24(3)42(62)70-39-40(71-43(63)25(4)13-2)52(23-53)27(20-47(39,5)6)26-14-15-29-48(7)18-17-32(51(10,46(64)65-11)30(48)16-19-49(29,8)50(26,9)21-31(52)55)67-45-36(59)37(35(58)38(69-45)41(60)61)68-44-34(57)33(56)28(54)22-66-44/h12-14,27-40,44-45,53-59H,15-23H2,1-11H3,(H,60,61)/b24-12-,25-13-/t27-,28-,29+,30+,31+,32-,33-,34+,35-,36+,37-,38-,39-,40-,44-,45+,48+,49+,50+,51-,52-/m0/s1
• InChI Key: KUGYOOSOCMQUAK-FWHPVURHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₇₈O₁₉
• Molecular Weight: 1007.20 g/mol
• Exact Mass: 1006.51373025 g/mol
• Topological Polar Surface Area (TPSA): 295.00 Ų
• XlogP: 4.30

Synonyms

• CHEMBL556524

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	99.08%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.01%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.44%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	90.97%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.72%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	90.50%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.84%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.50%	94.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.37%	95.56%
CHEMBL2581	P07339	Cathepsin D	85.26%	98.95%
CHEMBL5028	O14672	ADAM10	85.13%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.12%	99.17%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	85.05%	89.67%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.46%	95.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.40%	92.62%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.22%	95.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.21%	97.14%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.81%	93.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.64%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.63%	96.90%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.13%	89.00%

Plants that contains it

• Polyspora chrysandra

Cross-Links

• PubChem: 44138591
• LOTUS: LTS0254040
• wikiData: Q105146142