[(1S,2R,3R,4S,5S,6S)-2,3,5-trihydroxy-4,6-dimethoxycyclohexyl] 3,5-bis(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

Details

• Internal ID: 78fd0ec9-fcd3-4a4c-9201-e3dc333624cc
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [(1S,2R,3R,4S,5S,6S)-2,3,5-trihydroxy-4,6-dimethoxycyclohexyl] 3,5-bis(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
• SMILES (Canonical): CC(=CCC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)CC=C(C)C)C(=O)OC3C(C(C(C(C3OC)O)OC)O)O)C
• SMILES (Isomeric): CC(=CCC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC=C(C)C)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H]([C@@H]3OC)O)OC)O)O)C
• InChI: InChI=1S/C31H46O13/c1-14(2)7-9-16-11-18(30(39)43-29-23(36)22(35)27(40-5)25(38)28(29)41-6)12-17(10-8-15(3)4)26(16)44-31-24(37)21(34)20(33)19(13-32)42-31/h7-8,11-12,19-25,27-29,31-38H,9-10,13H2,1-6H3/t19-,20-,21+,22-,23-,24-,25+,27+,28+,29+,31+/m1/s1
• InChI Key: GEKDZZCLBIWOIO-KERBRYEQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₆O₁₃
• Molecular Weight: 626.70 g/mol
• Exact Mass: 626.29384152 g/mol
• Topological Polar Surface Area (TPSA): 205.00 Ų
• XlogP: 1.30

Synonyms

There are no found synonyms.

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	97.41%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.44%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.29%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	93.12%	94.73%
CHEMBL2581	P07339	Cathepsin D	90.41%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.08%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.35%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.59%	96.95%
CHEMBL221	P23219	Cyclooxygenase-1	82.65%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.31%	85.14%
CHEMBL4208	P20618	Proteasome component C5	80.95%	90.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.34%	100.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.11%	97.28%

Plants that contains it

• Anodendron affine

Cross-Links

• PubChem: 21633091
• LOTUS: LTS0059622
• wikiData: Q104401869