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Inflexuside B

CAT: 0013-GTR19220232-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19220232-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Inflexuside B is an abietane diterpenoid isolated from Isodon inflexus. It potently suppresses LPS-induced nitric oxide synthase activity in RAW264.7 macrophage cells. This compound is a valuable research tool for studying inflammatory pathways in cellular models.
CAS Number
1395048-86-8
Field of Research
Immunology & Inflammation
Smiles
C[C@@]12C3=C (C (=O) C[C@]1 (C (C) (C) CC[C@@H]2O[C@H]4[C@H] (OC (/C=C/C5=CC=C (O) C=C5) =O) [C@@H] (O) [C@H] (O) [C@@H] (CO) O4) [H]) C[C@@] ([C@@H] (C) C) (O) C[C@H]3O
Molecular Formula
C35H48O11
Molecular Weight
644.75
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Inflexuside B
CAS Number1395048-86-8
PubChem CID66560894
IUPAC Name[(2R,3R,4S,5S,6R)-2-[[(4S,4aS,5R,7R,10aS)-5,7-dihydroxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-2,3,4,5,6,8,10,10a-octahydrophenanthren-4-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Molecular FormulaC35H48O11
Molecular Weight644.7
XLogP2.5
Topological Polar Surface Area183
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Heavy Atom Count46
Formal Charge0
Complexity1200
SMILES
CC(C)[C@@]1(C[C@H](C2=C(C1)C(=O)C[C@@H]3[C@@]2([C@H](CCC3(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OC(=O)/C=C/C5=CC=C(C=C5)O)C)O)O
InChI
InChI=1S/C35H48O11/c1-18(2)35(43)15-21-22(38)14-25-33(3,4)13-12-26(34(25,5)28(21)23(39)16-35)45-32-31(30(42)29(41)24(17-36)44-32)46-27(40)11-8-19-6-9-20(37)10-7-19/h6-11,18,23-26,29-32,36-37,39,41-43H,12-17H2,1-5H3/b11-8+/t23-,24-,25+,26+,29-,30+,31-,32+,34-,35-/m1/s1
InChIKey
LJUJBIZHOUPFJG-WGJIMLTISA-N
Chemical Structure
2D Structure
2D structure of Inflexuside B
CAS: 1395048-86-8
CID: 66560894
Formula: C35H48O11
MW: 644.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight644.7
XLogP32.5
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Exact Mass644.31966234
Monoisotopic Mass644.31966234
Topological Polar Surface Area183 Ų
Heavy Atom Count46
Formal Charge0
Complexity1200
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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