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
theasapogenol b
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[[email protected]]2C3=CC[[email protected]@H]4[[email protected]@]5(C)CC[[email protected]](O)C(C)(C)[[email protected]@H]5CC[[email protected]@]4(C)[[email protected]]3(C)C[[email protected]@H](O)[[email protected]@]2(CO)[[email protected]@H](O)[[email protected]@H]1O
Structure

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 Precursor

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

No spectra information available

Food Sources

NameGroup
TeaTeas and herbal teas PublicationsShow

Food Sources of its Precursor(s)

No food source information available of its precursor(s)

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No inter-individual variations available

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