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82-08-6 molecular structure
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1-{6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl}-3-phenylprop-2-en-1-one

ChemBase ID: 109393
Molecular Formular: C30H28O8
Molecular Mass: 516.53852
Monoisotopic Mass: 516.17841786
SMILES and InChIs

SMILES:
CC(=O)c1c(O)c(Cc2c(O)c3c(OC(C)(C)C=C3)c(c2O)C(=O)/C=C/c2ccccc2)c(O)c(C)c1O
Canonical SMILES:
O=C(c1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)C)O)c(c2c1OC(C)(C)C=C2)O)/C=C/c1ccccc1
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
InChIKey:
DEZFNHCVIZBHBI-UHFFFAOYSA-N

Cite this record

CBID:109393 http://www.chembase.cn/molecule-109393.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl}-3-phenylprop-2-en-1-one
(2E)-1-{6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl}-3-phenylprop-2-en-1-one
IUPAC Traditional name
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
rottlerin
Synonyms
MALLOTOXIN
Rottlerin
1-[6-[(3-Acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl]-3-phenyl-2-propen-1-one
Mallotoxin
Rottlerin
CAS Number
82-08-6
EC Number
201-395-4
MDL Number
MFCD00017361
PubChem SID
162096275
24278679
PubChem CID
5281847
Chemspider ID
4445144
Wikipedia Title
Rottlerin

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.3252997  H Acceptors
H Donor LogD (pH = 5.5) 7.3257732 
LogD (pH = 7.4) 6.2199435  Log P 7.385985 
Molar Refractivity 146.3561 cm3 Polarizability 54.222088 Å3
Polar Surface Area 144.52 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
RTECS
AM6913800 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Gene Information
human ... CDK2(1017) expand Show data source
Purity
≥85% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05210865 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - R5648 external link
Biochem/physiol Actions
Recently, Rottlerin (mallotoxin) has been shown to be a potent activator of the large conductance voltage and Ca2 activated K+ channel and to potently leftward shift the conductance-voltage relationship of the channel. Mallatoxin tested on hERG channels increased both step and tail hERG current by leftward shifting the voltage dependence of hERG activation and slowing channel deactivation. These actions distinguish Mallatoxin as a novel naturally occurring hERG channel activator.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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