ContaminantDB: Panaxatriol

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 02:47:10 UTC

Update Date

2016-11-09 01:19:18 UTC

Accession Number

CHEM031620

Identification

Common Name

Panaxatriol

Class

Small Molecule

Description

Present in ginseng Panaxatriol is an organic coumpound characterizing a group of ginsenosides. It is a dammarane-type tetracyclic triterpene sapogenin found in ginseng (Panax ginseng) and in notoginseng (Panax pseudoginseng). It is formed by the dehydration of protopanaxatriol.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₀H₅₂O₄

Average Molecular Mass

476.732 g/mol

Monoisotopic Mass

476.387 g/mol

CAS Registry Number

Not Available

IUPAC Name

2,6,6,10,11-pentamethyl-14-(2,6,6-trimethyloxan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,8,16-triol

Traditional Name

2,6,6,10,11-pentamethyl-14-(2,6,6-trimethyloxan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,8,16-triol

SMILES

CC12CCC(C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C)C1(C)CCCC(C)(C)O1

InChI Identifier

InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3

InChI Key

QFJUYMMIBFBOJY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
3-hydroxysteroid
12-hydroxysteroid
6-hydroxysteroid
Hydroxysteroid
Steroid
Oxane
Cyclic alcohol
Secondary alcohol
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0021 g/L	ALOGPS
logP	4.59	ALOGPS
logP	4.32	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	14.35	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.92 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	136.3 m³·mol⁻¹	ChemAxon
Polarizability	57.36 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03ei-1121900000-adbd038c291ec781e825	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-004i-2001029000-df0a5af6b69c89e7201f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4l-0000900000-4b3f6574a373023ba0d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-054x-5005900000-0a5c39d96fd3f64224a4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004l-6156900000-ce0f57315c84d5f56219	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000900000-2b8f18115e339182ceeb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6r-2001900000-3f4bf9f77dcba8392396	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4r-8009800000-7a464a30fbcda04c03a2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0001900000-22be9c698de518a123e9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6u-1311900000-6322917bb5a0607d278c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9814000000-cc8a082fb8bf88d39498	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000900000-9871cb200f8d99e952cb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0000900000-f0dbbe6e23aebf4fc58d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0000900000-cb78a87a66288f722819	Spectrum