Identification

PhytoHub ID
PHUB002065
Name
Dulcoside A
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
788.881
Monoisotopic Mass
788.383050472
Chemical Formula
C38H60O17
IUPAC Name
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,5R,9S,13S)-13-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate
InChI Key
CANAPGLEBDTCAF-NDPBZPQMSA-N
InChI Identifier
InChI=1S/C38H60O17/c1-16-12-37-10-6-20-35(3,8-5-9-36(20,4)34(49)54-32-29(48)26(45)23(42)18(13-39)51-32)21(37)7-11-38(16,15-37)55-33-30(27(46)24(43)19(14-40)52-33)53-31-28(47)25(44)22(41)17(2)50-31/h17-33,39-48H,1,5-15H2,2-4H3/t17-,18+,19+,20?,21?,22-,23+,24+,25+,26-,27-,28+,29+,30+,31-,32-,33-,35+,36+,37+,38-/m0/s1
SMILES
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@@]23C[C@]4(CC2=C)CCC2[C@@](C)(CCC[C@@]2(C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C4CC3)[C@H](O)[C@H](O)[C@H]1O
Structure

Calculated Properties

Solubility (ALOGPS)
2.28e+00 g/l
LogS (ALOGPS)
-2.54
LogP (ALOGPS)
-1.20
Hydrogen Acceptors
16
Hydrogen Donors
10
Rotatable Bond Count
9
Polar Surface Area
274.74999999999994
Refractivity
184.6057999999999
Polarizability
82.27058373327733
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.6121826294395807
pKa (strongest acidic)
11.846118362935682
Number of Rings
7
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Diterpenoids
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Terpene glycosides
Direct Parent Name
Steviol glycosides
Alternative Parent Names
["Acetals", "Carbonyl compounds", "Carboxylic acid esters", "Disaccharides", "Fatty acyl glycosides of mono- and disaccharides", "Hydrocarbon derivatives", "Kaurane diterpenoids", "Monocarboxylic acids and derivatives", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Secondary alcohols"]
External Descriptor Annotations
Not Available
Substituent Names
["Acetal", "Alcohol", "Aliphatic heteropolycyclic compound", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Disaccharide", "Diterpenoid", "Fatty acyl", "Fatty acyl glycoside", "Fatty acyl glycoside of mono- or disaccharide", "Glycosyl compound", "Hydrocarbon derivative", "Kaurane diterpenoid", "Monocarboxylic acid or derivatives", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Polyol", "Primary alcohol", "Secondary alcohol", "Steviol glycoside"]

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
Stevia (Stevia rebaudiana)Vegetables, Leaf vegetables PublicationsShow

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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