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

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

Family
Terpenoids
Class
Diterpenoids
Sub-class
Not Available

Spectra

No spectra information available

Food Sources

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

Metabolism

No metabolism information available

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