Showing Compound Priverogenin A (FDB013031)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:29 UTC

Update date

2019-11-26 03:07:53 UTC

Primary ID

FDB013031

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Priverogenin A

Description

Priverogenin A belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Priverogenin A.

CAS Number

18443-26-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
3,16,22-Trihydroxy-12-oleanen-28-al	HMDB
4-Acridinecarboxamide, 9-amino-N-(2-(4-morpholinyl)ethyl)-	biospider
9-amino-N-(2-(4-Morpholinyl)ethyl)-4-acridinecarboxamide	HMDB
9-amino-N-(2-(4-morpholinyl)ethyl)-4-acridinecarboxamide	biospider
9-amino-N-[2-(4-MORPHOLINYL)ethyl]-4-acridinecarboxamide	HMDB
9-AMINO-N-[2-(4-MORPHOLINYL)ETHYL]-4-ACRIDINECARBOXAMIDE	biospider
DRC	HMDB
Priverogenin A	db_source

Showing 1 to 8 of 8 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.0056 g/L	ALOGPS
logP	5.04	ALOGPS
logP	3.97	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	14.12	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	135.73 m³·mol⁻¹	ChemAxon
Polarizability	56.02 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C30H48O4

IUPAC name

4,5,10-trihydroxy-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-4a-carbaldehyde

InChI Identifier

InChI=1S/C30H48O4/c1-25(2)14-19-18-8-9-21-27(5)12-11-22(32)26(3,4)20(27)10-13-28(21,6)29(18,7)16-24(34)30(19,17-31)23(33)15-25/h8,17,19-24,32-34H,9-16H2,1-7H3

InChI Key

QBWHAELJLKYXDB-UHFFFAOYSA-N

Isomeric SMILES

CC1(C)CC(O)C2(C=O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1

Average Molecular Weight

472.6997

Monoisotopic Molecular Weight

472.355260024

Classification

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
Cyclic alcohol
Secondary alcohol
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Cell and elements:

Extracellular

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 76.23%; H 10.23%; O 13.54%	DFC
Melting Point	Mp 198-202°	DFC
Optical Rotation	[a]20D -4.2 (c, 0.53 in CHCl3)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Priverogenin A, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0ar3-0004900000-116c1520453356ba02d9	Spectrum
Predicted GC-MS	Priverogenin A, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-1000039000-9c4a273e7494b55d9c2d	Spectrum
Predicted GC-MS	Priverogenin A, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4r-0000900000-2b71d4ad950e1b633b9c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-0011900000-a3675193835e97d18ec2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a5i-3285900000-5e76fc2cd6c6df0428e5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000900000-c6564f3406d09910499f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uk9-0000900000-8d2e57e36640af920895	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052u-1001900000-50ba4999ba7492789ef4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000900000-ce83f241675374237da4	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0000900000-e0002f0b464d749332dc	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00tf-2006900000-eec289290fd138c4f02a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000900000-2a22f6cde46ee4b74b4c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0102900000-bf8bcb72a68a7bca48f7	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-055r-0902100000-7e3bcbb8602600322e5d	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

150345

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB34530

CRC / DFC (Dictionary of Food Compounds) ID

HNW15-X:HNW25-A

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Priverogenin A (FDB013031)

Structure for FDB013031 (Priverogenin A)