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(Q104939263)
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English
14-Epiandrographolide, >=95% (LC/MS-ELSD)
chemical compound
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Statements
instance of
type of chemical entity
0 references
subclass of
3-[(Z)-2-[(1R,4abeta)-2-Methylene-5alpha-(hydroxymethyl)-5,8aalpha-dimethyl-6alpha-hydroxydecalin-1alpha-yl]ethylidene]-4-hydroxytetrahydrofuran-2-one
1 reference
based on heuristic
inferred from SMILES
andrographolide
1 reference
based on heuristic
inferred from SMILES
3-[2-[(4aS,5R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
1 reference
based on heuristic
inferred from SMILES
mass
350.20932406
dalton
1 reference
based on heuristic
inferred from SMILES
stereoisomer of
(3Z,4S)-3-[2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
2 references
based on heuristic
inferred from InChIKey
based on heuristic
inferred from InChI
CID 23239822
2 references
based on heuristic
inferred from InChIKey
based on heuristic
inferred from InChI
(3Z,4S)-3-{2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]ethylidene}-4-hydroxyoxolan-2-one
2 references
based on heuristic
inferred from InChIKey
based on heuristic
inferred from InChI
Andrographolide
1 reference
based on heuristic
inferred from InChI
chemical formula
C₂₀H₃₀O₅
0 references
canonical SMILES
O=C1OCC(O)C1=CCC2C(=C)CCC3C(C)(CO)C(O)CCC23C
0 references
isomeric SMILES
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@@H]1O
0 references
found in taxon
Andrographis paniculata
3 references
stated in
Minor diterpenoid constituents of Andrographis paniculata Nees
stated in
ChemInform Abstract: Chemical Constituents Isolated from Andrographis paniculata
stated in
Cell differentiation-inducing diterpenes from Andrographis paniculata Nees
Identifiers
InChI
InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15+,16+,17-,19+,20+/m1/s1
0 references
InChIKey
BOJKULTULYSRAS-NPWGMBKGSA-N
0 references
PubChem CID
11869597
2 references
stated in
PubChem
retrieved
17 September 2022
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
BOJKULTULYSRAS-NPWGMBKGSA-N
ChEBI ID
181559
mapping relation type
exact match
2 references
stated in
ChEBI release 2022-06-13
matched by identifier from
International Chemical Identifier
InChI
InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15+,16+,17-,19+,20+/m1/s1
UniChem compound ID
9108362
1 reference
stated in
UniChem
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