beta-Asarone


PubChem CID 5281758
Molecular Formula C12H16O3
Structure Compound Image
Synonyms
beta-Asarone
5273-86-9
cis-Isoelemicin
cis-Isoasarone
(Z)-Asarone
cis-2,4,5-Trimethoxy-1-propenylbenzene
cis-Asarone
IGA3MH6IUW
UNII-IGA3MH6IUW
Cis-Asaron
(Z)-5-Propenyl-1,2,4-trimethoxybenzene
.beta.-Asarone
(Z)-1,2,4-Trimethoxy-5-(1-propenyl)benzene
cis-.beta.-Asarone
CCRIS 1592
CHEBI:10353
BENZENE, 1,2,4-TRIMETHOXY-5-PROPENYL-, (Z)-
EINECS 226-096-6
2,4,5-Trimethoxypropen-1-ylbenzene
1,2,4-trimethoxy-5-[(Z)-prop-1-enyl]benzene
BRN 1910605
Benzene, 1,2,4-trimethoxy-5-(1-propenyl)-, (Z)-
AI3-36897
cis-2,4,5-trimethoxyphenylpropene
DTXSID601020057
3-06-00-06440 (Beilstein Handbook Reference)
1,2,4-trimethoxy-5-propenylbenzene, z-
(Z)-1-(2,4,5-Trimethoxyphenyl)-1-propene
cis-b-Asarone (>70%)
Benzene, 1,2,4-trimethoxy-5-(1Z)-1-propenyl-
cis-beta-Asarone
BENZENE, 1,2,4-TRIMETHOXY-5-(1Z)-1-PROPEN-1-YL-
cis-1-Propenyl-2,4,5-trimethoxybenzene
1,2,4-trimethoxy-5-((1Z)-prop-1-en-1-yl)benzene
1,2,4-trimethoxy-5-[(1Z)-prop-1-en-1-yl]benzene
beta-asaron
beta-Asarone; 1,2,4-Trimethoxy-5-[(Z)-prop-1-enyl]benzene; ss-Asarone
I(2)-Asarone
asarone, (Z)-isomer
1,2,4-trimethoxy-5-(prop-1-en-1-yl)benzene
(Z)-.beta.-Asarone
beta-ASARONE, CIS-
SCHEMBL528747
.BETA.-ASARONE, CIS-
CHEMBL477752
CHEBI:68146
CHEBI:78308
DTXCID00911420
HMS3886B18
BCP23722
HY-N1501
MFCD00009281
s9118
AKOS030524038
CCG-266642
CS-W009103
DS-9662
AC-34897
cis-2,4,5-Trimethoxy-1-propenylbenzene, 70%
1,2,4-Trimethoxy-5-[(1Z)-1-propenyl]benzene
A870918
W-105801
(Z)-1,2,4-Trimethoxy-5-(prop-1-en-1-yl)benzene
beta-Asarone, primary pharmaceutical reference standard
Q27089385
1,2,4-Trimethoxy-5-((z)-1-propenyl)benzene, ?-asarone
(z)-1 pound not2 pound not4-trimethoxy-5-(1-propenyl)benzene

Computed Descriptors


IUPAC Name 1,2,4-trimethoxy-5-[(Z)-prop-1-enyl]benzene
SMILES C/C=C\C1=CC(=C(C=C1OC)OC)OC
Canonical SMILES CC=CC1=CC(=C(C=C1OC)OC)OC
InChI InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5-
InChIKey RKFAZBXYICVSKP-WAYWQWQTSA-N

Computed Properties

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Molecular Weight 208.25 g/mol
XLogP3 3
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 3
Rotatable Bond Count 4
Exact Mass 208.11
Monoisotopic Mass 208.11
Topological Polar Surface Area 27.7
Heavy Atom Count 15
Formal Charge 0
Complexity 203
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 1
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1

Annotation

  • D002317 - Cardiovascular Agents|D006401 - Hematologic Agents
  • D005343 - Fibrinolytic Agents|D009676 - Noxae
  • D002273 - Carcinogens|D050299 - Fibrin Modulating Agents
  • 2 pairs of Verified P450 and beta-Asarone


    Insect Gene Symbol Validation Reference
    Nilaparvata lugens CYP301B1 R
    Nilaparvata lugens CYP6AX1V2 R