Identification

PhytoHub ID
PHUB000186
Name
Soyasaponin A1
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
1269.388
Monoisotopic Mass
1268.603727071
Chemical Formula
C59H96O29
IUPAC Name
soyasaponin A1
InChI Key
XFXHYKZIZSNVSQ-AOJDVYNVNA-N
InChI Identifier
InChI=1/C59H96O29/c1-54(2)16-23-22-8-9-29-56(4)12-11-30(83-53-45(38(72)37(71)43(85-53)48(77)78)87-52-44(36(70)33(67)27(19-62)82-52)86-51-40(74)35(69)32(66)26(18-61)81-51)57(5,21-63)28(56)10-13-59(29,7)58(22,6)15-14-55(23,3)47(46(54)76)88-49-41(75)42(24(64)20-79-49)84-50-39(73)34(68)31(65)25(17-60)80-50/h8,23-47,49-53,60-76H,9-21H2,1-7H3,(H,77,78)/t23-,24-,25+,26+,27+,28+,29+,30-,31+,32+,33-,34-,35-,36-,37-,38-,39+,40+,41+,42-,43-,44+,45+,46-,47+,49-,50-,51-,52-,53+,55+,56-,57+,58+,59+/s2
SMILES
[H][[email protected]@]1(O[[email protected]@H]2[[email protected]](O)C(C)(C)C[[email protected]@]3([H])C4=CC[[email protected]]5([H])[[email protected]@]6(C)CC[[email protected]](O[[email protected]]7([H])O[[email protected]@H]([[email protected]@H](O)[[email protected]](O)[[email protected]]7O[[email protected]]7([H])O[[email protected]](CO)[[email protected]](O)[[email protected]](O)[[email protected]]7O[[email protected]]7([H])O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]7O)C(O)=O)[[email protected]](C)(CO)[[email protected]]6([H])CC[[email protected]@]5(C)[[email protected]]4(C)CC[[email protected]@]23C)OC[[email protected]](O)[[email protected]](O[[email protected]]2([H])O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]2O)[[email protected]]1O
Structure

Calculated Properties

Solubility (ALOGPS)
4.19e+00 g/l
LogS (ALOGPS)
-2.48
LogP (ALOGPS)
-0.66
Hydrogen Acceptors
29
Hydrogen Donors
18
Rotatable Bond Count
15
Polar Surface Area
473.51000000000016
Refractivity
292.37639999999993
Polarizability
132.61051937528617
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6855133211578024
pKa (strongest acidic)
3.317895771888535
Number of Rings
10
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
Soy beanSoy and soy products PublicationsShow

Metabolism

No metabolism information available

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