precursor

Showing entry for Azukisaponin III

Identification

PhytoHub ID
PHUB000161
Name
Azukisaponin III
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
810.975
Monoisotopic Mass
810.440171425
Chemical Formula
C42H66O15
IUPAC Name
6-{[11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
InChI Key
FXYSHYMHTAACSV-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C42H66O15/c1-37-13-14-38(2,36(52)53)17-21(37)20-7-8-24-39(3)11-10-25(40(4,19-44)23(39)9-12-42(24,6)41(20,5)16-15-37)55-35-32(29(48)28(47)31(56-35)33(50)51)57-34-30(49)27(46)26(45)22(18-43)54-34/h7,21-32,34-35,43-49H,8-19H2,1-6H3,(H,50,51)(H,52,53)
SMILES
CC12CCC(C)(CC1C1=CCC3C4(C)CCC(OC5OC(C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C(O)=O)C(C)(CO)C4CCC3(C)C1(C)CC2)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
9.20e-02 g/l
LogS (ALOGPS)
-3.95
LogP (ALOGPS)
2.24
Hydrogen Acceptors
15
Hydrogen Donors
9
Rotatable Bond Count
8
Polar Surface Area
253.12999999999994
Refractivity
200.09320000000008
Polarizability
86.65683745408616
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.648377595753678
pKa (strongest acidic)
3.340259240783751
Number of Rings
7
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Triterpenoids
Sub-class
Saponins

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
Azuki beanPulses and beans PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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