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ChEBI
> Main
CHEBI:133905 - demethoxyaschantin
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ChEBI Ontology
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ChEBI Name
demethoxyaschantin
ChEBI ID
CHEBI:133905
Definition
A member of the class of furofurans that is tetrahydro-1
H
,3
H
-furo[3,4-
c
]furan-1-yl]-1,3-benzodioxole carrying an additional 3,4-dimethoxyphenyl substituent at position 4.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C21H22O6
Net Charge
0
Average Mass
370.397
Monoisotopic Mass
370.14164
InChI
InChI=1S/C21H22O6/c1-
22-
16-
5-
3-
12(7-
18(16)
23-
2)
20-
14-
9-
25-
21(15(14)
10-
24-
20)
13-
4-
6-
17-
19(8-
13)
27-
11-
26-
17/h3-
8,14-
15,20-
21H,9-
11H2,1-
2H3/t14-
,15-
,20+,21+/m0/s1
InChIKey
AWOGQCSIVCQXBT-VUEDXXQZSA-N
SMILES
[C@]12([C@@]([C@H](OC1)C3=CC=C(C(=C3)OC)OC)(CO[C@@H]2C=4C=CC5=C(C4)OCO5)[H])[H]
Metabolite of Species
Details
Aristolochia gigantea
(NCBI:txid12948)
Found in stem
(BTO:0001300)
. See:
PubMed
Raulinoa echinata
(NCBI:txid1331808)
Found in leaf
(BTO:0000713)
. See:
PubMed
Leucophyllum ambiguum
(NCBI:txid1382326)
See:
PubMed
Zanthoxylum rhetsa
(NCBI:txid1640437)
Found in bark
(BTO:0001301)
. See:
PubMed
Zanthoxylum simulans
(NCBI:txid328402)
See:
PubMed
Geranium thunbergii
(NCBI:txid345239)
Found in whole plant
(BTO:0001461)
. See:
PubMed
Artemisia gorgonum
(NCBI:txid401901)
Found in aerial part
(BTO:0001658)
. See:
PubMed
Sassafras albidum
(NCBI:txid46945)
Found in bark
(BTO:0001301)
. See:
PubMed
Teucrium viscidum
(NCBI:txid587682)
Found in whole plant
(BTO:0001461)
. See:
PubMed
Zanthoxylum armatum
(NCBI:txid67938)
Found in stem
(BTO:0001300)
. See:
PubMed
Apis cerana
(NCBI:txid7461)
See:
MetaboLights Study
Magnolia biondii
(NCBI:txid86725)
Found in flower bud
(BTO:0000470)
. See:
PubMed
Magnolia biondii
(NCBI:txid86725)
Found in flower bud
(BTO:0000470)
. See:
PubMed
Aiouea trinervis
(NCBI:txid881587)
Found in leaf
(BTO:0000713)
. See:
PubMed
Roles Classification
Biological Role
(s):
plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
demethoxyaschantin (
CHEBI:133905
)
has role
plant metabolite (
CHEBI:76924
)
demethoxyaschantin (
CHEBI:133905
)
is a
benzodioxoles (
CHEBI:38298
)
demethoxyaschantin (
CHEBI:133905
)
is a
dimethoxybenzene (
CHEBI:51681
)
demethoxyaschantin (
CHEBI:133905
)
is a
furofuran (
CHEBI:47790
)
demethoxyaschantin (
CHEBI:133905
)
is a
lignan (
CHEBI:25036
)
IUPAC Name
5-
[(1
S
,3a
R
,4
S
,6a
R
)-
4-
(3,4-
dimethoxyphenyl)tetrahydro-
1
H
,3
H
-
furo[3,4-
c
]furan-
1-
yl]-
2
H
-
1,3-
benzodioxole
Synonyms
Sources
(+)-Demethoxyaschantin
KEGG COMPOUND
(+)-Kobusin
KNApSAcK
(+)-Spinescin
KNApSAcK
Kobusin
KNApSAcK
Methylpiperitol
KNApSAcK
Manual Xrefs
Databases
C00000643
KNApSAcK
C17844
KEGG COMPOUND
View more database links
Registry Numbers
Types
Sources
27130216
Reaxys Registry Number
Reaxys
36150-23-9
CAS Registry Number
KEGG COMPOUND
36150-23-9
CAS Registry Number
ChemIDplus
4911656
Reaxys Registry Number
Reaxys
Citations
Types
Sources
11704964
PubMed citation
Europe PMC
12608853
PubMed citation
Europe PMC
17225459
PubMed citation
Europe PMC
17628872
PubMed citation
Europe PMC
19943243
PubMed citation
Europe PMC
21059381
PubMed citation
Europe PMC
21178901
PubMed citation
Europe PMC
21982788
PubMed citation
Europe PMC
23337296
PubMed citation
Europe PMC
24412550
PubMed citation
Europe PMC
24534301
PubMed citation
Europe PMC
24634118
PubMed citation
Europe PMC
25920270
PubMed citation
Europe PMC
26411017
PubMed citation
Europe PMC
26635857
PubMed citation
Europe PMC
26666037
PubMed citation
Europe PMC
26833996
PubMed citation
Europe PMC
27231889
PubMed citation
Europe PMC
27693952
PubMed citation
Europe PMC
278372
Chinese Abstracts citation
Europe PMC
7779269
PubMed citation
Europe PMC
Last Modified
30 March 2017