Atractyloside
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
Structure for Atractyloside
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
| Name | Group | |||
|---|---|---|---|---|
| Coffee | Coffee and coffee products | Publications | Show | |
| Roasted coffee | Coffee and coffee products | Publications | Show |
Metabolism
No metabolism information available