Matesaponin 2
precursor
Showing entry for Matesaponin 2
Identification
- PhytoHub ID
- PHUB002528
- Name
- Matesaponin 2
- Systematic Name
- 3-Hydroxy-12-ursen-28-oic acid; 3β-form, 3-O-[β-D-Glucopyranosyl-(1→3)-[α-L-rhamnopyranosyl-(1→2)]-α-L-arabinopyranoside], 28-O-β-D-glucopyranosyl ester
- Synonyms
- 3-Hydroxy-12-ursen-28-oic acid; 3β-form, 3-O-[β-D-Glucopyranosyl-(1→3)-[α-L-rhamnopyranosyl-(1→2)]-α
- CAS Number
- 164178-27-2
- Average Mass
- 1059.25
- Monoisotopic Mass
- 1058.566159789
- Chemical Formula
- C53H86O21
- IUPAC Name
- Not Available
- InChI Key
- ZGNBKNDOCCHRSM-UHFFFAOYNA-N
- InChI Identifier
InChI=1/C53H86O21/c1-22-11-16-53(48(66)74-46-41(65)38(62)35(59)28(20-55)70-46)18-17-51(7)25(32(53)23(22)2)9-10-30-50(6)14-13-31(49(4,5)29(50)12-15-52(30,51)8)71-47-43(73-44-39(63)36(60)33(57)24(3)68-44)42(26(56)21-67-47)72-45-40(64)37(61)34(58)27(19-54)69-45/h9,22-24,26-47,54-65H,10-21H2,1-8H3
- SMILES
CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1C)C(=O)OC1OC(CO)C(O)C(O)C1O
- Structure
Structure for Matesaponin 2
Calculated Properties
- Solubility (ALOGPS)
- 3.97e-01 g/l
- LogS (ALOGPS)
- -3.43
- LogP (ALOGPS)
- 1.42
- Hydrogen Acceptors
- Not Available
- Hydrogen Donors
- Not Available
- Rotatable Bond Count
- Not Available
- Polar Surface Area
- Not Available
- Refractivity
- Not Available
- Polarizability
- Not Available
- Formal Charge
- Not Available
- Physiological Charge
- Not Available
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- Not Available
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Triterpenoids
- Sub-class
- Saponins
Spectra from Online Resources
No spectra information available
Spectra from Phytohub
|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Mate | Teas and herbal teas | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available