Identification

PhytoHub ID
PHUB000189
Name
Theasaponin
Synonyms
Not Available
CAS Number
Not Available
Average Mass
1233.358
Monoisotopic Mass
1232.582597702
Chemical Formula
C59H92O27
IUPAC Name
theasaponin
InChI Key
BWPGKXYWPBQBPV-MWQJAWBESA-N
InChI Identifier
InChI=1S/C59H92O27/c1-10-24(2)49(76)86-46-47(79-25(3)63)59(23-62)27(17-54(46,4)5)26-11-12-32-55(6)15-14-34(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-33(59)66)81-53-45(85-52-44(36(68)29(65)21-78-52)84-50-39(71)35(67)28(64)20-77-50)42(41(73)43(83-53)48(74)75)82-51-40(72)38(70)37(69)30(19-60)80-51/h10-11,27-47,50-53,60-62,64-73H,12-23H2,1-9H3,(H,74,75)/b24-10-/t27-,28+,29-,30+,31+,32+,33+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47-,50-,51-,52-,53+,55-,56-,57+,58+,59-/m0/s1
SMILES
[H][C@@]12CC(C)(C)[C@@H](OC(=O)C(\C)=C/C)[C@H](OC(C)=O)[C@]1(CO)[C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C
Structure

Calculated Properties

Solubility (ALOGPS)
1.49e+00 g/l
LogS (ALOGPS)
-2.92
LogP (ALOGPS)
0.77
Hydrogen Acceptors
25
Hydrogen Donors
14
Rotatable Bond Count
17
Polar Surface Area
426.7300000000001
Refractivity
290.2721
Polarizability
127.81714623985711
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6726879792788525
pKa (strongest acidic)
3.301992370076992
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Taxonomy

Family
Terpenoids
Class
Triterpenoids
Sub-class
Saponins

Spectra

No spectra information available

Food Sources

NameGroup
TeaTeas and herbal teas PublicationsShow

Metabolism

No metabolism information available

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