Quercilicoside A

Details

• Internal ID: bb2f06c2-a625-40a6-b843-c4a475590fea
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
• SMILES (Isomeric): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
• InChI: InChI=1S/C36H58O11/c1-18-9-12-36(30(44)47-29-26(42)25(41)24(40)21(16-37)46-29)14-13-33(4)19(27(36)35(18,6)45)7-8-23-31(2)15-20(39)28(43)32(3,17-38)22(31)10-11-34(23,33)5/h7,18,20-29,37-43,45H,8-17H2,1-6H3
• InChI Key: WKKBYJLXSKPKSC-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₈O₁₁
• Molecular Weight: 666.80 g/mol
• Exact Mass: 666.39791266 g/mol
• Topological Polar Surface Area (TPSA): 197.00 Ų
• XlogP: 2.50

Synonyms

• [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• 87340-30-5
• Compound NP-022874
• CHEBI:168117
• AKOS040737614
• FT-0775927

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	97.83%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.13%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.42%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.39%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.70%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.33%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.17%	96.77%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.73%	97.36%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.21%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	86.08%	95.93%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.23%	91.07%
CHEMBL5255	O00206	Toll-like receptor 4	84.86%	92.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.33%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.44%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.42%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.45%	92.94%

Plants that contains it

• Actinidia chinensis
• Anchusa azurea
• Anchusa officinalis
• Aphloia theiformis
• Drymonia macrophylla
• Ilex oblonga
• Petasites japonicus
• Prunus serrulata
• Quercus ilex
• Quercus laurifolia
• Rosa laevigata
• Rosa multiflora
• Rubus allegheniensis
• Rubus amabilis
• Rubus chingii var. suavissimus
• Rubus coreanus
• Rubus ellipticus
• Rubus ellipticus var. obcordatus
• Rubus imperialis
• Rubus rigidus
• Rubus xanthocarpus
• Syzygium levinei

Cross-Links

• PubChem: 14055729
• LOTUS: LTS0209667
• wikiData: Q105307423