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Dryocrassin ABBA

CAT: 0931-T4S1114-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T4S1114-01Size:1 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
12777-70-7
Target
Influenza Virus, Apoptosis, Antibacterial
Related Pathways
Microbiology/Virology, Apoptosis
Purity
0.9892
Bioactivity
Dryocrassin ABBA (Dryocrassin) is a flavonoid natural product derived from Dryopteris crassirhizoma, with antiviral and antibacterial activities.
Smiles
CCCC(=O)c1c(O)c(CC2=C(O)C(C)(C)C(O)=C(C(C)=O)C2=O)c(O)c(Cc2c(O)c(CC3=C(O)C(C)(C)C(O)=C(C(C)=O)C3=O)c(O)c(C(=O)CCC)c2O)c1O
Molecular Formula
C43H48O16
Molecular Weight
820.83
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

4,4'-(Methylenebis((5-butanoyl-2,4,6-trihydroxy-3,1-phenylene)methylene))bis(2-acetyl-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one)
CAS Number12777-70-7
PubChem CID3082025
IUPAC Name2-acetyl-4-[[3-[[3-[(5-acetyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-5-butanoyl-2,4,6-trihydroxyphenyl]methyl]-5-butanoyl-2,4,6-trihydroxyphenyl]methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
Molecular FormulaC43H48O16
Molecular Weight820.8
XLogP5.2
Topological Polar Surface Area305
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count16
Rotatable Bond Count14
Heavy Atom Count59
Formal Charge0
Complexity1760
SMILES
CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)C)(C)C)O)O)CC3=C(C(=C(C(=C3O)C(=O)CCC)O)CC4=C(C(C(=O)C(=C4O)C(=O)C)(C)C)O)O)O
InChI
InChI=1S/C43H48O16/c1-9-11-24(46)28-32(50)18(30(48)20(34(28)52)14-22-36(54)26(16(3)44)40(58)42(5,6)38(22)56)13-19-31(49)21(35(53)29(33(19)51)25(47)12-10-2)15-23-37(55)27(17(4)45)41(59)43(7,8)39(23)57/h48-57H,9-15H2,1-8H3
InChIKey
PRVKSKWNDSLRBY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4,4'-(Methylenebis((5-butanoyl-2,4,6-trihydroxy-3,1-phenylene)methylene))bis(2-acetyl-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one)
CAS: 12777-70-7
CID: 3082025
Formula: C43H48O16
MW: 820.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight820.8
XLogP35.2
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count16
Rotatable Bond Count14
Exact Mass820.29423544
Monoisotopic Mass820.29423544
Topological Polar Surface Area305 Ų
Heavy Atom Count59
Formal Charge0
Complexity1760
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
N2411-1Dryocrassin ABBA
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A14678-25Dryocrassin ABBA 25mg
A14678-1Dryocrassin ABBA 1mg
A14678-10Dryocrassin ABBA 10mg
A14678-5Dryocrassin ABBA 5mg
TBW00144Dryocrassin
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sc-141640-PRABBA-1 (m) -PR
sc-93008-PRABBA-1 (h) -PR

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