isobutyryl shikonin, 52438-12-7

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CODE168114 CODE168114
Product(s):
52438-12-7 isoBUTYRYLSHIKONIN 95%

CAS Number:	52438-12-7	3D/inchi
FDA UNII:	Search
Nikkaji Web:	J256.587K
XlogP3-AA:	4.60 (est)
Molecular Weight:	358.39054000
Formula:	C20 H22 O6
NMR Predictor:	Predict (works with chrome, Edge or firefox)

Category:natural substances and extractives

US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:

Google Scholar:	Search
Google Books:	Search
Google Scholar: with word "volatile"	Search
Google Scholar: with word "flavor"	Search
Google Scholar: with word "odor"	Search
Google Patents:	Search
US Patents:	Search
EU Patents:	Search
Pubchem Patents:	Search
PubMed:	Search
NCBI:	Search

Physical Properties:

Assay:	95.00 to 100.00
Food Chemicals Codex Listed:	No
Boiling Point:	561.89 °C. @ 760.00 mm Hg (est)
Flash Point:	389.00 °F. TCC ( 198.40 °C. ) (est)
logP (o/w):	3.563 (est)
Soluble in:
	water, 0.4429 mg/L @ 25 °C (est)

Organoleptic Properties:

Odor and/or flavor descriptions from others (if found).

Cosmetic Information:

None found

Suppliers:

Alfa Biotechnology

For experimental / research use only.

Isobutyrylshikonin 98%

BOC Sciences

For experimental / research use only.

isoBUTYRYLSHIKONIN 95%

Coompo

For experimental / research use only.

isoButyryl .shikonin from Plants ≥97%

Nacalai USA

For experimental / research use only.

isoButyrylshikonin

Safety Information:


Hazards identification

Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements

Pictogram

Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
Not determined
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined

Safety in Use Information:

Category:
natural substances and extractives
Recommendation for isobutyryl shikonin usage levels up to:
	not for fragrance use.

Recommendation for isobutyryl shikonin flavor usage levels up to:
	not for flavor use.

Safety References:

EPI System: View

AIDS Citations:Search

Cancer Citations:Search

Toxicology Citations:Search

EPA ACToR:Toxicology Data

EPA Substance Registry Services (SRS):Registry

Laboratory Chemical Safety Summary :269324

National Institute of Allergy and Infectious Diseases:Data

[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl]2-methylpropanoate

References:

	[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl]2-methylpropanoate
NIST Chemistry WebBook:	Search Inchi
Pubchem (cid):	269324
Pubchem (sid):	87571774

Other Information:

(IUPAC):	Atomic Weights of the Elements 2011 (pdf)
Videos:	The Periodic Table of Videos
tgsc:	Atomic Weights use for this web site
(IUPAC):	Periodic Table of the Elements
HMDB (The Human Metabolome Database):	Search
VCF-Online:	VCF Volatile Compounds in Food
ChemSpider:	View

Potential Blenders and core components note

None Found

Potential Uses:

None Found

Occurrence (nature, food, other):note

gromwell purple gromwell
Search Trop Picture

Synonyms:

iso	butyrylshikonin
1-(5,8-	dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl 2-methylpropanoate
[1-(5,8-	dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl]2-methylpropanoate
	propanoic acid, 2-methyl-, 1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-penten-1-yl ester

Articles:

PubMed:Effect of l-phenylalanine on PAL activity and production of naphthoquinone pigments in suspension cultures of Arnebia euchroma (Royle) Johnst.

PubMed:In vitro and in vivo anticancer effects of Lithospermum erythrorhizon extract on B16F10 murine melanoma.

PubMed:Identification of shikonin and its ester derivatives from the roots of Echium italicum L.

PubMed:Naturally-occurring shikonin analogues--a class of necroptotic inducers that circumvent cancer drug resistance.

PubMed:Shikonins attenuate microglial inflammatory responses by inhibition of ERK, Akt, and NF-kappaB: neuroprotective implications.

PubMed:Human ACAT inhibitory effects of shikonin derivatives from Lithospermum erythrorhizon.

PubMed:The shikonin derivatives and pyrrolizidine alkaloids in hairy root cultures of Lithospermum canescens (Michx.) Lehm.

PubMed:Immunomodulatory effect of shikonin derivatives isolated from Lithospermum canescens on cellular and humoral immunity in Balb/c mice.

PubMed:Shikonin production by p-fluorophenylalanine resistant cells of Lithospermum erythrorhizon.

Notes:

None found

isobutyryl shikonin propanoic acid, 2-methyl-, 1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-penten-1-yl ester

Supplier Sponsors

Articles:

isobutyryl shikonin
propanoic acid, 2-methyl-, 1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-penten-1-yl ester