Barringtogenol C
precursor
Showing entry for Barringtogenol C
Identification
- PhytoHub ID
- PHUB000162
- Name
- Barringtogenol C
- Systematic Name
- Not Available
- Synonyms
- Jegosapogenol
- Theasapogenol B
- CAS Number
- Not Available
- Average Mass
- 490.725
- Monoisotopic Mass
- 490.36582471
- Chemical Formula
- C30H50O5
- IUPAC Name
- (3R,4R,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-3,4,5,10-tetrol
- InChI Key
- AYDKOFQQBHRXEW-AAUPIIFFSA-N
- InChI Identifier
InChI=1S/C30H50O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(32)26(3,4)19(27)10-13-28(20,6)29(17,7)15-22(33)30(18,16-31)24(35)23(25)34/h8,18-24,31-35H,9-16H2,1-7H3/t18-,19-,20+,21-,22+,23-,24-,27-,28+,29+,30-/m0/s1
- SMILES
CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2(CO)[C@@H](O)[C@@H]1O
- Structure
Structure for Barringtogenol C
Calculated Properties
- Solubility (ALOGPS)
- 3.16e-02 g/l
- LogS (ALOGPS)
- -4.19
- LogP (ALOGPS)
- 3.77
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 1
- Polar Surface Area
- 101.15
- Refractivity
- 137.92050000000003
- Polarizability
- 57.307252141161825
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -0.8351218782716174
- pKa (strongest acidic)
- 13.316977398747767
- Number of Rings
- 5
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Triterpenoids
- Sub-class
- Saponins
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Triterpenoids
- Direct Parent Name
- Triterpenoids
- Alternative Parent Names
- ["Cyclic alcohols and derivatives", "Hydrocarbon derivatives", "Polyols", "Primary alcohols", "Secondary alcohols"]
- External Descriptor Annotations
- ["Oleananes", "pentacyclic triterpenoid", "pentol", "sapogenin"]
- Substituent Names
- ["Alcohol", "Aliphatic homopolycyclic compound", "Cyclic alcohol", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Polyol", "Primary alcohol", "Secondary alcohol", "Triterpenoid"]
Spectra from Online Resources
No spectra information available
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Tea | 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