ContaminantDB: Hovenidulcigenin A

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

Record Information

Version

1.0

Creation Date

2016-05-26 04:42:46 UTC

Update Date

2016-11-09 01:21:04 UTC

Accession Number

CHEM034161

Identification

Common Name

Hovenidulcigenin A

Class

Small Molecule

Description

Sapogenin from Hovenia dulcis (raisin tree).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
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 acetic acid	HMDB

Chemical Formula

C₃₂H₄₈O₇

Average Molecular Mass

544.719 g/mol

Monoisotopic Mass

544.340 g/mol

CAS Registry Number

171499-81-3

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

Traditional Name

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

SMILES

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

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

Chemical Taxonomy

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

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	0.00075 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	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

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