Identification

PhytoHub ID
PHUB000189
Name
Theasaponin
Systematic Name
Not Available
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][[email protected]@]12CC(C)(C)[[email protected]@H](OC(=O)C(\C)=C/C)[[email protected]](OC(C)=O)[[email protected]]1(CO)[[email protected]](O)C[[email protected]]1(C)C2=CC[[email protected]]2([H])[[email protected]@]3(C)CC[[email protected]](O[[email protected]@H]4O[[email protected]@H]([[email protected]@H](O)[[email protected]](O[[email protected]@H]5O[[email protected]](CO)[[email protected]](O)[[email protected]](O)[[email protected]]5O)[[email protected]]4O[[email protected]@H]4OC[[email protected]](O)[[email protected]](O)[[email protected]]4O[[email protected]@H]4OC[[email protected]@H](O)[[email protected]](O)[[email protected]]4O)C(O)=O)[[email protected]@](C)(CO)[[email protected]]3([H])CC[[email protected]@]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
290.27209999999997
Polarizability
127.50926580773178
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.672687979278853
pKa (strongest acidic)
3.301992370076992
Number of Rings
9
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
TeaTeas and herbal teas PublicationsShow

Metabolism

No metabolism information available

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