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

Taxonomy

Family
Terpenoids
Class
Diterpenoids
Sub-class
Not Available

Spectra

No spectra information available

Food Sources

NameGroup
CoffeeCoffee and coffee products PublicationsShow

Metabolism

No metabolism information available

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