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14-Deoxy-11,12-didehydroandrographiside

CAT: 0013-GTR19182779Size: 5 mgDry Ice: NoHazardous: No
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Description
14-Deoxy-11,12-didehydroandrographiside (CAS 141973-41-3) is a diterpenoid compound isolated from Andrographis paniculata. It serves as a reference standard for phytochemical research and has been utilized in in vitro studies investigating anti-inflammatory and antiviral activities.
CAS Number
141973-41-3
Field of Research
Signal Transduction
Smiles
C[C@@]1 (CO[C@@H]2O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]2O) [C@H] (O) CC[C@]2 (C) [C@@H]1CCC (=C) [C@H]2\C=C\C1=CCOC1=O
Molecular Formula
C26H38O9
Molecular Weight
494.57
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

14-Deoxy-11,12-didehydroandrographiside

3-[(1E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-hexahydro-1H-naphthalen-1-yl]ethenyl]-5H-furan-2-one has been reported in Andrographis paniculata with data available.

CAS Number141973-41-3
PubChem CID44575271
IUPAC Name4-[(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
Molecular FormulaC26H38O9
Molecular Weight494.6
XLogP1.1
Topological Polar Surface Area146
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count35
Formal Charge0
Complexity884
SMILES
C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2/C=C/C3=CCOC3=O)(C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI
InChI=1S/C26H38O9/c1-14-4-7-18-25(2,16(14)6-5-15-9-11-33-23(15)32)10-8-19(28)26(18,3)13-34-24-22(31)21(30)20(29)17(12-27)35-24/h5-6,9,16-22,24,27-31H,1,4,7-8,10-13H2,2-3H3/b6-5+/t16-,17-,18+,19-,20-,21+,22-,24-,25+,26+/m1/s1
InChIKey
MWGVWTQBNFFGTG-XCMZMCRNSA-N
Chemical Structure
2D Structure
2D structure of 14-Deoxy-11,12-didehydroandrographiside
CAS: 141973-41-3
CID: 44575271
Formula: C26H38O9
MW: 494.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight494.6
XLogP31.1
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass494.25158279
Monoisotopic Mass494.25158279
Topological Polar Surface Area146 Ų
Heavy Atom Count35
Formal Charge0
Complexity884
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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