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
Similar Structures

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

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-0000900000-41d664e02209136955e12017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-0001900000-7a1299f885f1e64dc1e72017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-1155900000-3bf49e24db93df1dfc7b2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0079-0000900000-a8b21d525a924e4579d02017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-059f-0000900000-44ed3b54f8bcb339d4a62017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-1001900000-c025c3482e3a3ec316d22017-06-28View Spectrum

Food Sources

NameGroup
TeaTeas and herbal teas PublicationsShow

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

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