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Rottlerin

CAT: 1596-AR-R11585-06Size: 250 UnitsDry Ice: NoHazardous: No
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CAS Number
82-08-6
Molecular Formula
C30H28O8
Molecular Weight
516.55
API Name
Rottlerin

Chemical Information

Rottlerin

Rottlerin is a chromenol that is 2,2-dimethyl-2H-chromene substituted by hydroxy groups at positions 5 and 7, a 3-acetyl-2,4,6-trihydroxy-5-methylbenzyl group at position 6 and a (1E)-3-oxo-1-phenylprop-1-en-3-yl group at position 8. A potassium channel opener, it is isolated from Mallotus philippensis. It has a role as a metabolite, an antineoplastic agent, an antihypertensive agent, an anti-allergic agent, a K-ATP channel agonist and an apoptosis inducer. It is a benzenetriol, a chromenol, an enone, a methyl ketone and an aromatic ketone.

CAS Number82-08-6
PubChem CID5281847
IUPAC Name(E)-1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-phenylprop-2-en-1-one
Molecular FormulaC30H28O8
Molecular Weight516.5
XLogP5.9
Topological Polar Surface Area145
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count38
Formal Charge0
Complexity921
SMILES
CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)/C=C/C4=CC=CC=C4)O)O
InChI
InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3/b11-10+
InChIKey
DEZFNHCVIZBHBI-ZHACJKMWSA-N
Chemical Structure
2D Structure
2D structure of Rottlerin
CAS: 82-08-6
CID: 5281847
Formula: C30H28O8
MW: 516.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight516.5
XLogP35.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass516.17841785
Monoisotopic Mass516.17841785
Topological Polar Surface Area145 Ų
Heavy Atom Count38
Formal Charge0
Complexity921
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
407481Rottlerin

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