Carboxyatractyloside
precursor
Showing entry for Carboxyatractyloside
Identification
- PhytoHub ID
- PHUB000007
- Name
- Carboxyatractyloside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 770.81
- Monoisotopic Mass
- 770.212556989
- Chemical Formula
- C31H46O18S2
- IUPAC Name
- (1R,4S,7S,9S,10S,13R,15S)-15-hydroxy-7-{[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5,5-dicarboxylic acid
- InChI Key
- AQFATIOBERWBDY-LNQSNDDKSA-N
- InChI Identifier
InChI=1S/C31H46O18S2/c1-14(2)9-21(33)47-24-23(49-51(42,43)44)22(48-50(39,40)41)18(13-32)46-26(24)45-17-11-29(4)19-6-5-16-10-30(19,25(34)15(16)3)8-7-20(29)31(12-17,27(35)36)28(37)38/h14,16-20,22-26,32,34H,3,5-13H2,1-2,4H3,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)/t16-,17+,18-,19+,20+,22-,23+,24-,25+,26-,29+,30-/m1/s1
- SMILES
CC(C)CC(=O)O[[email protected]]1[[email protected]](O[[email protected]]2C[[email protected]@]3(C)[[email protected]@H]4CC[[email protected]@H]5C[[email protected]@]4(CC[[email protected]@H]3C(C2)(C(O)=O)C(O)=O)[[email protected]@H](O)C5=C)O[[email protected]](CO)[[email protected]@H](OS(O)(=O)=O)[[email protected]@H]1OS(O)(=O)=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 2.39e+00 g/l
- LogS (ALOGPS)
- -2.51
- LogP (ALOGPS)
- -0.44
- Hydrogen Acceptors
- 15
- Hydrogen Donors
- 6
- Rotatable Bond Count
- 13
- Polar Surface Area
- 287.02
- Refractivity
- 167.43670000000006
- Polarizability
- 75.05199218491356
- Formal Charge
- 0
- Physiological Charge
- -4
- pKa (strongest basic)
- -0.6863997970983317
- pKa (strongest acidic)
- -2.2947555587453943
- Number of Rings
- 5
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
External Links
No external links
Taxonomy as Precursor
- Family
- Terpenoids
- Class
- Diterpenoids
- Sub-class
- Not Available
Spectra
No spectra information available
Food Sources
Name | Group | |||
---|---|---|---|---|
Coffee | Coffee and coffee products | Publications | Show |
Metabolism
No metabolism information available
Inter-Individual Variations Metabolism
No inter-individual variations available