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Hedyotisol B

CAT: 0931-TN4192-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-TN4192-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
95839-45-5
Target
Antioxidant
Related Pathways
Oxidation-Reduction
Bioactivity
Hedyotisol B is a lignan isolated and purified from the fruit of Cyathea spinosa with antioxidant activity.
Smiles
OC1=CC=C(C=C1OC)C(O)C(OC2=C(OC)C=C(C=C2OC)C3OCC4C(OCC34)C5=CC(OC)=C(OC(CO)C(O)C6=CC=C(O)C(OC)=C6)C(OC)=C5)CO
Molecular Formula
C42H50O16
Molecular Weight
810.84
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Hedyotisol B

Hedyotisol B has been reported in Euonymus alatus and Tarenna with data available.

CAS Number95839-45-5
PubChem CID15628159
IUPAC Name2-[4-[6-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
Molecular FormulaC42H50O16
Molecular Weight810.8
XLogP2.6
Topological Polar Surface Area214
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count16
Rotatable Bond Count18
Heavy Atom Count58
Formal Charge0
Complexity1100
SMILES
COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C=C2)O)OC)O)OC)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC(CO)C(C6=CC(=C(C=C6)O)OC)O)OC
InChI
InChI=1S/C42H50O16/c1-49-29-11-21(7-9-27(29)45)37(47)35(17-43)57-41-31(51-3)13-23(14-32(41)52-4)39-25-19-56-40(26(25)20-55-39)24-15-33(53-5)42(34(16-24)54-6)58-36(18-44)38(48)22-8-10-28(46)30(12-22)50-2/h7-16,25-26,35-40,43-48H,17-20H2,1-6H3
InChIKey
LSWNERGQFCAXLI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hedyotisol B
CAS: 95839-45-5
CID: 15628159
Formula: C42H50O16
MW: 810.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight810.8
XLogP32.6
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count16
Rotatable Bond Count18
Exact Mass810.30988550
Monoisotopic Mass810.30988550
Topological Polar Surface Area214 Ų
Heavy Atom Count58
Formal Charge0
Complexity1100
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count8
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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