Identification

PhytoHub ID
PHUB000187
Name
Soyasaponin I
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
943.134
Monoisotopic Mass
942.518815672
Chemical Formula
C48H78O18
IUPAC Name
soyasaponin I
InChI Key
PTDAHAWQAGSZDD-WVPFHQIHNA-N
InChI Identifier
InChI=1/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/t21-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/s2
SMILES
[H][[email protected]@]1(O[[email protected]@H]2[[email protected]@H](O)[[email protected]@H](O)[[email protected]@H](CO)O[[email protected]@]2([H])O[[email protected]@H]2[[email protected]@H](O)[[email protected]](O)[[email protected]](O[[email protected]@]2([H])O[[email protected]]2CC[[email protected]@]3(C)[[email protected]@]([H])(CC[[email protected]]4(C)[[email protected]]3([H])CC=C3[[email protected]]5([H])CC(C)(C)C[[email protected]@H](O)[[email protected]]5(C)CC[[email protected]@]43C)[[email protected]@]2(C)CO)C(O)=O)O[[email protected]@H](C)[[email protected]](O)[[email protected]@H](O)[[email protected]]1O
Structure

Calculated Properties

Solubility (ALOGPS)
2.25e-01 g/l
LogS (ALOGPS)
-3.62
LogP (ALOGPS)
2.17
Hydrogen Acceptors
18
Hydrogen Donors
11
Rotatable Bond Count
9
Polar Surface Area
294.98
Refractivity
230.7611
Polarizability
101.34270105832356
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6486744308927874
pKa (strongest acidic)
3.317895772495015
Number of Rings
8
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy

Family
Terpenoids
Class
Triterpenoids
Sub-class
Saponins

Spectra

No spectra information available

Food Sources

NameGroup
ChickpeaPulses and beans PublicationsShow
Common beanPulses and beans PublicationsShow
LentilsPulses and beans PublicationsShow
Soy beanSoy and soy products PublicationsShow

Metabolism

No metabolism information available

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