Identification

PhytoHub ID
PHUB000424
Name
Isohylocerenin
Systematic Name
Not Available
Synonyms
  • isobetanidin 5-O-(6'-O-3''-hydroxy-3''-methyl-glutaryl)-beta-glucoside
CAS Number
403517-97-5
Average Mass
694.599
Monoisotopic Mass
694.185747643
Chemical Formula
C30H34N2O17
IUPAC Name
(1E,2S)-5-{[(2R,3S,4R,5R,6S)-6-({[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1-{2-[(2R,4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate
InChI Key
QKXXHWFHBPIWQB-KVYXXMNBSA-N
InChI Identifier
InChI=1S/C30H34N2O17/c1-30(46,9-21(34)35)10-22(36)47-11-20-23(37)24(38)25(39)29(49-20)48-19-7-13-6-17(28(44)45)32(16(13)8-18(19)33)3-2-12-4-14(26(40)41)31-15(5-12)27(42)43/h2-4,7-8,15,17,20,23-25,29,37-39,46H,5-6,9-11H2,1H3,(H5,33,34,35,40,41,42,43,44,45)/t15-,17+,20+,23+,24-,25+,29+,30+/m1/s1
SMILES
C[C@](O)(CC(O)=O)CC(=O)OC[C@@H]1O[C@H](OC2=C(O)C=C3C(C[C@@H](C([O-])=O)\[N+]3=C/C=C3\C[C@@H](NC(=C3)C(O)=O)C(O)=O)=C2)[C@@H](O)[C@H](O)[C@H]1O
Structure

Calculated Properties

Solubility (ALOGPS)
2.03e-01 g/l
LogS (ALOGPS)
-3.57
LogP (ALOGPS)
-0.34
Hydrogen Acceptors
17
Hydrogen Donors
9
Rotatable Bond Count
13
Polar Surface Area
312.97999999999996
Refractivity
180.3513000000001
Polarizability
65.99021948529534
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.678966911796883
pKa (strongest acidic)
2.383383511319388
Number of Rings
4
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Food Phytochemical

Family
N-containing compounds
Class
Alkaloids
Sub-class
Betalains

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Betalains
Super-class
Alkaloids and derivatives
Sub-class
Betacyanins and derivatives
Direct Parent Name
Betacyanins and derivatives
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Acetals", "Amino acids", "Azacyclic compounds", "Carbonyl compounds", "Carboxylic acid esters", "Carboxylic acid salts", "Carboxylic acids", "D-alpha-amino acids", "Dialkylamines", "Enamines", "Fatty acid esters", "Hydrocarbon derivatives", "Indolecarboxylic acids", "L-alpha-amino acids", "Monosaccharides", "O-glycosyl compounds", "Organic oxides", "Organic salts", "Organic zwitterions", "Organopnictogen compounds", "Oxacyclic compounds", "Oxanes", "Pentacarboxylic acids and derivatives", "Phenolic glycosides", "Polyols", "Propargyl-type 1,3-dipolar organic compounds", "Saccharolipids", "Secondary alcohols", "Shiff bases", "Tertiary alcohols", "Tetrahydropyridines"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Acetal", "Alcohol", "Alpha-amino acid", "Alpha-amino acid or derivatives", "Amine", "Amino acid", "Amino acid or derivatives", "Aromatic heteropolycyclic compound", "Azacycle", "Benzenoid", "Betacyanin", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Carboxylic acid ester", "Carboxylic acid salt", "D-alpha-amino acid", "Enamine", "Fatty acid ester", "Fatty acyl", "Glycosyl compound", "Hydrocarbon derivative", "Hydropyridine", "Indole or derivatives", "Indolecarboxylic acid", "Indolecarboxylic acid derivative", "L-alpha-amino acid", "Monosaccharide", "O-glycosyl compound", "Organic 1,3-dipolar compound", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organic salt", "Organic zwitterion", "Organoheterocyclic compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Oxacycle", "Oxane", "Pentacarboxylic acid or derivatives", "Phenolic glycoside", "Polyol", "Propargyl-type 1,3-dipolar organic compound", "Saccharolipid", "Secondary alcohol", "Secondary aliphatic amine", "Secondary amine", "Shiff base", "Tertiary alcohol", "Tetrahydropyridine"]

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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