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Acetylshikonin

Acetylshikonin structure

CAS No:
24502-78-1
Formula:
C18H18O6
Chemical Name:
Acetylshikonin
Synonyms:
1,4-Naphthalenedione,2-[(1R)-1-(acetyloxy)-4-methyl-3-penten-1-yl]-5,8-dihydroxy-;1,4-Naphthoquinone,5,8-dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-,2-acetate,(+)-;1,4-Naphthalenedione,2-[1-(acetyloxy)-4-methyl-3-pentenyl]-5,8-dihydroxy-,(R)-;1,4-Naphthalenedione,2-[(1R)-1-(acetyloxy)-4-methyl-3-pentenyl]-5,8-dihydroxy-;2-[(1R)-1-(Acetyloxy)-4-methyl-3-penten-1-yl]-5,8-dihydroxy-1,4-naphthalenedione;Acetylshikonin;NSC 110199;(R)-1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl acetate
Categories:
Chemical Reagents > Organic Reagents

Description

Acetylshikonin, derived from the root of Lithospermum erythrorhizon, has anti-cancer and antiinflammation activity. Acetylshikonin is a non-selective cytochrome P450 inhibitor against all P450s (IC50 values range from 1.4-4.0 μM). Acetylshikonin is an AChE inhibitor and exhibits potent antiapoptosis activity[1][2][3].

Acetylshikonin is an acetate ester and a hydroxy-1,4-naphthoquinone.

Acetylshikonin Basic Attributes

Molecular Weight：

330.33

Exact Mass：

330.33

NSC Number：

140376|110199|291844

Characteristics

PSA：

101

XLogP3：

4.57

Density：

1.3±0.1 g/cm3

Melting Point：

86°C

Boiling Point：

553.2±50.0 °C at 760 mmHg

Flash Point：

201.3±23.6 °C

Refractive Index：

1.602

Vapor Pressure：

7.56E-13mmHg at 25°C

Safety Information

hazard class code：

36/37/38

safety instructions：

26-36/37/39

Drug Information

MeSH Entry Terms：

(1R)-1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydro-2-naphthalenyl)-4-methyl-3-penten-1-yl acetate

Computed Properties

Molecular Weight:330.3
XLogP3:3.5
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:5
Exact Mass:330.11033829
Monoisotopic Mass:330.11033829
Topological Polar Surface Area:101
Heavy Atom Count:24
Complexity:599
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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