Theasaponin
precursor
Showing entry for Theasaponin
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
Taxonomy
- Family
- Terpenoids
- Class
- Triterpenoids
- Sub-class
- Saponins
Spectra
No spectra information available
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Tea | Teas and herbal teas | Publications | Show |
Metabolism
No metabolism information available
Theasaponin