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

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

Metabolism

No metabolism information available

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