PhytoHub: Showing entry for Barringtogenol C

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

External Links

ChEBI: 2994
PubChem: 185465
MetaboLights: MTBLC2994
PeakForestCompound: 000149

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 Phytohub

Spectrum Type	Instrument Type	Technology	Ion Mode	Collision Energy	View
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID	Positive	10V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID	Positive	20V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID	Positive	40V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID	Negative	10V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID	Negative	20V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID	Negative	40V	View Spectrum

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

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Showing entry for Barringtogenol C