Showing Compound Hovenidulcigenin A (FDB020896)

Record Information

Version

1.0

Creation date

2010-04-08 22:15:20 UTC

Update date

2015-07-21 06:49:01 UTC

Primary ID

FDB020896

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Hovenidulcigenin A

Description

Hovenidulcigenin A belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Based on a literature review a small amount of articles have been published on Hovenidulcigenin A.

CAS Number

171499-81-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Showing 1 to 1 of 1 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.00075 g/L	ALOGPS
logP	4.56	ALOGPS
logP	4.76	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	14.38	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	146.2 m³·mol⁻¹	ChemAxon
Polarizability	61.03 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Chemical Formula

C32H48O7

IUPAC name

3-{7'-hydroxy-4'b,8',8',10'a-tetramethyl-5-oxo-dodecahydro-2'H-spiro[oxolane-3,1'-phenanthrene]-2'-yl}-1-(4-methyl-5-oxo-2,5-dihydrofuran-2-yl)butan-2-yl acetate

InChI Identifier

InChI=1S/C32H48O7/c1-18-14-21(39-28(18)36)15-23(38-20(3)33)19(2)22-8-9-25-30(6)12-11-26(34)29(4,5)24(30)10-13-31(25,7)32(22)16-27(35)37-17-32/h14,19,21-26,34H,8-13,15-17H2,1-7H3

InChI Key

CMKWUYXJKXGQMH-UHFFFAOYSA-N

Isomeric SMILES

CC(C(CC1OC(=O)C(C)=C1)OC(C)=O)C1CCC2C3(C)CCC(O)C(C)(C)C3CCC2(C)C11COC(=O)C1

Average Molecular Weight

544.7193

Monoisotopic Molecular Weight

544.34000389

Classification

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Abeoabietane diterpenoid
Diterpenoid
Phenanthrene
Tricarboxylic acid or derivatives
2-furanone
Gamma butyrolactone
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Tetrahydrofuran
Enoate ester
Lactone
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Cell and elements:

Extracellular

Subcellular:

Source:

Biological:

Animal

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Biological role:

Industrial application:

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 70.56%; H 8.88%; O 20.56%	DFC
Melting Point	Mp 230-233°	DFC
Optical Rotation	[a]D -23.1 (MeOH)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Hovenidulcigenin A, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001l-4045980000-fc7aed7c130af40b5231	Spectrum
Predicted GC-MS	Hovenidulcigenin A, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0zml-4020493000-7d9346b0e969f8eb53bc	Spectrum
Predicted GC-MS	Hovenidulcigenin A, "Hovenidulcigenin A,1TMS,#1" TMS, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Hovenidulcigenin A, TBDMS_1_1, 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	splash10-0g2j-0000970000-c2ba144e615088586da1	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0570-0001910000-d3f7309e74bedcdc7253	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-3009510000-750f49e418c7b529e812	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-1000590000-f1d06ab4b6623d08e5ff	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4m-3000950000-4e326460b1e24f6e340c	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-4000910000-784cef8ca59a93371b49	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000930000-28982793af99121ab5a9	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udr-0111940000-21b147f681da5a6395d2	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kr-2964400000-f467dabcd0e52c74b9ac	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0pbc-9000380000-0585de141680fb4137b5	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000440000-4761b7b1537a27b3c260	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000300000-e5a46c69f0eb1321989c	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB41027

CRC / DFC (Dictionary of Food Compounds) ID

NGG12-J:NGG12-J

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

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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 Hovenidulcigenin A (FDB020896)

Structure for FDB020896 (Hovenidulcigenin A)