Cupacinoside

Details

• Internal ID: 30bfe624-1183-42bd-9490-bd32d5eb40b5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: [(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)COC(=O)C)O)O)OC(=O)C)OC(=O)C)OC(=O)C
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)COC(=O)C)O)O)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C40H62O14/c1-23(2)14-11-15-24(3)16-12-17-25(4)18-13-19-26(5)20-21-47-39-36(34(46)33(45)32(53-39)22-48-28(7)41)54-40-38(52-31(10)44)37(51-30(9)43)35(27(6)49-40)50-29(8)42/h14,16,18,20,27,32-40,45-46H,11-13,15,17,19,21-22H2,1-10H3/b24-16+,25-18+,26-20+/t27-,32+,33+,34-,35-,36+,37+,38+,39+,40-/m0/s1
• InChI Key: WIVIEKSHGBRJOH-UZZLBKCXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₂O₁₄
• Molecular Weight: 766.90 g/mol
• Exact Mass: 766.41395665 g/mol
• Topological Polar Surface Area (TPSA): 183.00 Ų
• XlogP: 5.70

Synonyms

• RefChem:128796
• ((2R,3S,4S,5R,6R)-3,4-dihydroxy-6-((2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy)-5-((2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl)methyl acetate
• CHEBI:67815
• CHEMBL1775012
• Q27136291

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.84%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	94.20%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.87%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.00%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.89%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	87.63%	92.08%
CHEMBL2581	P07339	Cathepsin D	87.54%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.41%	97.25%
CHEMBL5255	O00206	Toll-like receptor 4	86.96%	92.50%
CHEMBL340	P08684	Cytochrome P450 3A4	86.39%	91.19%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.82%	97.36%
CHEMBL226	P30542	Adenosine A1 receptor	83.21%	95.93%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.20%	94.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.51%	95.89%
CHEMBL5957	P21589	5'-nucleotidase	81.44%	97.78%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.04%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.00%	86.33%

Plants that contains it

• Cupania cinerea

Cross-Links

• PubChem: 52951499
• NPASS: NPC127295
• ChEMBL: CHEMBL1775012