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Lappaol B

CAT: 0013-GTR19179277-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19179277-02Size:10 mg
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Description
Lappaol B, a lignan isolated from Arctium lappa, suppresses lipopolysaccharide (LPS) -induced nitric oxide (NO) production in RAW264.7 macrophage cells. This in vitro activity suggests its utility for research into inflammatory pathways and related diseases.
CAS Number
62359-60-8
Field of Research
Immunology & Inflammation
Smiles
O (C) C1=C2C ([C@H] (CO) [C@H] (O2) C3=CC (OC) =C (O) C=C3) =CC (C[C@@H]4[C@@H] (CC5=CC (OC) =C (OC) C=C5) COC4=O) =C1
Molecular Formula
C31H34O9
Molecular Weight
550.6
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Lappaol B

Lappaol B is a member of benzofurans.

CAS Number62359-60-8
PubChem CID46173977
IUPAC Name(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl]oxolan-2-one
Molecular FormulaC31H34O9
Molecular Weight550.6
XLogP4.2
Topological Polar Surface Area113
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Heavy Atom Count40
Formal Charge0
Complexity825
SMILES
COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC4=C(C(=C3)OC)O[C@@H]([C@H]4CO)C5=CC(=C(C=C5)O)OC)OC
InChI
InChI=1S/C31H34O9/c1-35-25-8-5-17(12-27(25)37-3)9-20-16-39-31(34)21(20)10-18-11-22-23(15-32)29(40-30(22)28(13-18)38-4)19-6-7-24(33)26(14-19)36-2/h5-8,11-14,20-21,23,29,32-33H,9-10,15-16H2,1-4H3/t20-,21+,23-,29+/m0/s1
InChIKey
KNSPNZVXPUCWMJ-WHNHDLKRSA-N
Chemical Structure
2D Structure
2D structure of Lappaol B
CAS: 62359-60-8
CID: 46173977
Formula: C31H34O9
MW: 550.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight550.6
XLogP34.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Exact Mass550.22028266
Monoisotopic Mass550.22028266
Topological Polar Surface Area113 Ų
Heavy Atom Count40
Formal Charge0
Complexity825
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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