ContaminantDB: Miltiorone

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:52:47 UTC

Update Date

2016-11-09 01:18:14 UTC

Accession Number

CHEM026247

Identification

Common Name

Miltiorone

Class

Small Molecule

Description

Miltirone is found in common sage. Miltirone is a constituent of roots of Salvia miltiorrhiza (Chinese sage). Also present in leaves of rosemary (Rosmarinus officinalis). Antioxidant

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Rosmariquinone	ChEMBL, HMDB
20-Nor-5,7,9,13-abietatetraene-11,12-dione	HMDB
5,6,7,8-tetrahydro-2-Isopropyl-8,8-dimethyl-3,4-phenanthraquinone	HMDB
5,6,7,8-tetrahydro-8,8-Dimethyl-2-(1-methylethyl)-3,4-phenanthrenedione, 9ci	HMDB
5,6,7,8-Tetrahydro-8,8-dimethyl-2-isopropyl-3,4-phenanthrenedione	MeSH

Chemical Formula

C₁₉H₂₂O₂

Average Molecular Mass

282.377 g/mol

Monoisotopic Mass

282.162 g/mol

CAS Registry Number

27210-57-7

IUPAC Name

8,8-dimethyl-2-(propan-2-yl)-3,4,5,6,7,8-hexahydrophenanthrene-3,4-dione

Traditional Name

miltirone

SMILES

CC(C)C1=CC2=C(C(=O)C1=O)C1=C(C=C2)C(C)(C)CCC1

InChI Identifier

InChI=1S/C19H22O2/c1-11(2)14-10-12-7-8-15-13(6-5-9-19(15,3)4)16(12)18(21)17(14)20/h7-8,10-11H,5-6,9H2,1-4H3

InChI Key

FEFAIBOZOKSLJR-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as tanshinones, isotanshinones, and derivatives. These are a group of abietane-type norditerpenoid quinones.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Tanshinones, isotanshinones, and derivatives

Alternative Parents

Substituents

Tanshinone skeleton
Hydrophenanthrene
Phenanthrene
Naphthoquinone
Naphthalene
Tetralin
Aryl ketone
Quinone
Benzenoid
Ketone
Cyclic ketone
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

abietane diterpenoid (CHEBI:34851 )

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	0.0016 g/L	ALOGPS
logP	4.84	ALOGPS
logP	5.37	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Basic)	-8.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	86.18 m³·mol⁻¹	ChemAxon
Polarizability	32.92 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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	splash10-0fri-0190000000-8b591eeeaf484d670821	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	splash10-001i-0090000000-9ec2564b6f9b90213adb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-015c-5390000000-343c6dd5681dbd8e06c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-066u-9530000000-219319b405d5b00e0aa3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-90744d07cfd9ecf1fce8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0090000000-aa4478128c678b8319e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-1190000000-989595d18fd0f462fcce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0090000000-4260633e72f1d76ede8f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0090000000-4b9d59566f55ff1ebc6c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05di-0290000000-edb318f8cfd778fb275f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-f2a094898ac4cb43c575	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0090000000-e1aa81f3aa3960c43fa2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-0090000000-42777c473da28859b03c	Spectrum