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Lupulon

CAT: 0931-T21005-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T21005-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
468-28-0
Target
Others, Antibacterial
Related Pathways
Others, Microbiology/Virology
Bioactivity
Lupulon has a role as an apoptosis inducer, antimicrobial agent, angiogenesis inhibitor, and antineoplastic agent.
Smiles
C(C=C(C)C)C1(CC=C(C)C)C(O)=C(C(CC(C)C)=O)C(O)=C(CC=C(C)C)C1=O
Molecular Formula
C26H38O4
Molecular Weight
414.58
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Lupulone

Lupulone is a beta-bitter acid in which the acyl group is specified as 3-methylbutanoyl. It has a role as an antimicrobial agent, an antineoplastic agent, an angiogenesis inhibitor and an apoptosis inducer. It is a conjugate acid of a lupulone(1-).

CAS Number468-28-0
PubChem CID68051
IUPAC Name3,5-dihydroxy-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
Molecular FormulaC26H38O4
Molecular Weight414.6
XLogP6.7
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Heavy Atom Count30
Formal Charge0
Complexity812
SMILES
CC(C)CC(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)O
InChI
InChI=1S/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19,28-29H,10,13-15H2,1-8H3
InChIKey
LSDULPZJLTZEFD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Lupulone
CAS: 468-28-0
CID: 68051
Formula: C26H38O4
MW: 414.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight414.6
XLogP36.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Exact Mass414.27700969
Monoisotopic Mass414.27700969
Topological Polar Surface Area74.6 Ų
Heavy Atom Count30
Formal Charge0
Complexity812
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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