Arnebin I

HCID 32465
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Basic information

CAS
23444-70-4
Standard SMILES
CC(C)=CCC(OC(=O)C=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey
BATBOVZTQBLKIL-UHFFFAOYSA-N
Molecular formula
C21H22O6
Average molar mass
370.4 g/mol
Monoisotopic mass
370.14163842

Overview

Dmask has been reported in Arnebia hispidissima with data available.

Names & identifiers

Preferred name
Arnebin I
IUPAC
[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoate
English name
beta, beta-dimethylacrylshikonin
Molecular formula
C21H22O6
Molecular weight
370.4

Names & synonyms

5162-01-6Beta, beta-dimethylacrylshikoninArnebin IRefChem:119136Dmask(Rac)-Arnebin 1(beta,beta-Dimethylacryl)shikoninArnebin 1[1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoateNSC14037723444-70-42-Butenoic acid, 3-methyl-, 1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester, (+)-
Show more names
Arnebin 1 (Standard)Dimethylacrylalkannin, β,β-(Rac)-Arnebin 1, 10 mM in DMSOAlkannin beta,beta-dimethylacrylate(Rac)-Arnebin 1 ((Rac)-β,β-Dimethylacrylalkannin)Crotonic acid, 3-methyl-, ester with 5,8-dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-1,4-naphthoquinone2-Butenoic acid, 3-methyl-, 1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester
Alkanin,.beta.-dimethylacrylateorb1222465orb1222951orb1302734orb3139350SCHEMBL4279672CHEMBL2002642SCHEMBL29391875

Database identifiers

CAS
23444-70-4、24502-79-2、5162-01-6
PubChem CID
32465
DTXSID
DTXSID10947396
ChEMBL
CHEMBL2002642
Nikkaji
J256.532C

Properties

Computed structural properties

XLogP
5
Topological polar surface area
101 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
6
Rotatable bonds
6
Heavy atoms
27

Physicochemical properties

form
Solid
color
Light brown to brown

Chemistry & industry

Applications · 1 item

Uses(Rac)-Arnebin 1 ((Rac)-β,β-Dimethylacrylalkannin) is the racemate of β,β-Dimethylacrylalkannin and/or β,β-Dimethylacrylshikonin. β,β-Dimethylacrylalkannin and β,β-Dimethylacrylshikonin are napthoquinones isolated from Arnebia nobilis. β,β-Dimethylacrylshikonin has anti-tumor activity[1].

Suppliers26 total

合肥翰刚医药科技有限公司+8618062405514 · [email protected]
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
Aladdin Scientific[email protected]
成都普思生物科技股份有限公司028-85370565-229 18080489829 · [email protected]
銳迪國際科技有限公司18024082417 · [email protected]

Related reactions

2 records
New reaction record

Compound notes

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