precursor

Showing entry for Atractyloside

Identification

PhytoHub ID
PHUB000005
Name
Atractyloside
Systematic Name
Not Available
Synonyms
  • Attrattiloside
  • Potassium atractylate
CAS Number
17754-44-8
Average Mass
802.98
Monoisotopic Mass
802.13449066
Chemical Formula
C30H44K2O16S2
IUPAC Name
dipotassium 2-({5-carboxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecan-7-yl}oxy)-6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-5-(sulfonatooxy)oxan-4-yl sulfate
InChI Key
IUCNQFHEWLYECJ-UHFFFAOYSA-L
InChI Identifier
InChI=1S/C30H46O16S2.2K/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17;;/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41);;/q;2*+1/p-2
SMILES
[K+].[K+].CC(C)CC(=O)OC1C(OC2CC(C3CCC45CC(CCC4C3(C)C2)C(=C)C5O)C(O)=O)OC(CO)C(OS([O-])(=O)=O)C1OS([O-])(=O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.24e+00 g/l
LogS (ALOGPS)
-2.81
LogP (ALOGPS)
0.81
Hydrogen Acceptors
13
Hydrogen Donors
3
Rotatable Bond Count
12
Polar Surface Area
255.37999999999997
Refractivity
158.97510000000003
Polarizability
71.12650516433709
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-0.6850337576428408
pKa (strongest acidic)
-2.289110357343204
Number of Rings
5
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Precursor

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
Diterpene glycosides
Alternative Parent Names
["Acetals", "Alkyl sulfates", "Carbonyl compounds", "Carboxylic acid esters", "Carboxylic acids", "Cyclic alcohols and derivatives", "Dicarboxylic acids and derivatives", "Fatty acid esters", "Fatty acyl glycosides of mono- and disaccharides", "Hexoses", "Hydrocarbon derivatives", "Kaurane diterpenoids", "Monosaccharide sulfates", "O-glycosyl compounds", "Organic oxides", "Organic potassium salts", "Oxacyclic compounds", "Oxanes", "Primary alcohols", "Saccharolipids", "Secondary alcohols", "Sulfuric acid monoesters"]
External Descriptor Annotations
Not Available
Substituent Names
["Acetal", "Alcohol", "Aliphatic heteropolycyclic compound", "Alkyl sulfate", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Carboxylic acid ester", "Cyclic alcohol", "Dicarboxylic acid or derivatives", "Diterpene glycoside", "Diterpenoid", "Fatty acid ester", "Fatty acyl", "Fatty acyl glycoside", "Fatty acyl glycoside of mono- or disaccharide", "Glycosyl compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Kaurane diterpenoid", "Monosaccharide", "Monosaccharide sulfate", "O-glycosyl compound", "Organic alkali metal salt", "Organic oxide", "Organic oxygen compound", "Organic potassium salt", "Organic salt", "Organic sulfuric acid or derivatives", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Primary alcohol", "Saccharolipid", "Secondary alcohol", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester"]

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
CoffeeCoffee and coffee products PublicationsShow
Roasted coffeeCoffee and coffee products PublicationsShow

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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