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Praeroside IV

CAT: 0931-T81411-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T81411-01Size:5 mg
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CAS Number
117233-34-8
Bioactivity
Praeroside IV, a compound extractable from the roots of Angelica furcijuga, is utilized in the research of D-GalN/LPS-induced liver injury [1].
Smiles
O([C@@H]1CC=2C3=C(C=CC2OC1(C)C)C=CC(=O)O3)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O
Molecular Formula
C20H24O9
Molecular Weight
408.4
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

praeroside IV

praeroside IV has been reported in Kitagawia praeruptora with data available.

CAS Number117233-34-8
PubChem CID44144278
IUPAC Name(9R)-8,8-dimethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dihydropyrano[2,3-h]chromen-2-one
Molecular FormulaC20H24O9
Molecular Weight408.4
XLogP0.3
Topological Polar Surface Area135
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Heavy Atom Count29
Formal Charge0
Complexity650
SMILES
CC1([C@@H](CC2=C(O1)C=CC3=C2OC(=O)C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C
InChI
InChI=1S/C20H24O9/c1-20(2)13(27-19-17(25)16(24)15(23)12(8-21)26-19)7-10-11(29-20)5-3-9-4-6-14(22)28-18(9)10/h3-6,12-13,15-17,19,21,23-25H,7-8H2,1-2H3/t12-,13-,15-,16+,17-,19+/m1/s1
InChIKey
BPBRRMGZTUDRDI-LDSJTTMQSA-N
Chemical Structure
2D Structure
2D structure of praeroside IV
CAS: 117233-34-8
CID: 44144278
Formula: C20H24O9
MW: 408.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight408.4
XLogP30.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Exact Mass408.14203234
Monoisotopic Mass408.14203234
Topological Polar Surface Area135 Ų
Heavy Atom Count29
Formal Charge0
Complexity650
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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