Rottlerin

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Names

[ CAS No. ]:
82-08-6

[ Name ]:
Rottlerin

[Synonym ]:
Kamalin
2-Propen-1-one, 1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl]-3-phenyl-, (2E)-
Mallotoxin
(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
(2E)-1-[6-(3-Acetyl-2,4,6-trihydroxy-5-methylbenzyl)-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl]-3-phenylprop-2-en-1-one
5,7-Dihydroxy-2,2-dimethyl-6-(2,4,6-trihydroxy-3-methyl-5-acetylbenzyl)-8-cinnamoyl-1,2-chromene
EINECS 201-395-4
MFCD00017361
Rottlerin
(2E)-1-[6-(3-Acetyl-2,4,6-trihydroxy-5-methylbenzyl)-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl]-3-phenyl-2-propen-1-one

Chemical & Physical Properties

[ Density]:
1.4±0.1 g/cm3

[ Boiling Point ]:
800.4±65.0 °C at 760 mmHg

[ Melting Point ]:
200 °C

[ Molecular Formula ]:
C30H28O8

[ Molecular Weight ]:
516.539

[ Flash Point ]:
266.0±27.8 °C

[ Exact Mass ]:
516.178406

[ PSA ]:
144.52000

[ LogP ]:
8.66

[ Vapour Pressure ]:
0.0±2.9 mmHg at 25°C

[ Index of Refraction ]:
1.682

[ Storage condition ]:
2-8°C

MSDS

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
AM6913800
CHEMICAL NAME :
Acetophenone, 3'-((8-cinnamoyl-5,7-dihydroxy-2,2-dimethyl-2H-1-benz opyran-6-yl)methyl)- 2',4',6'-trihydroxy-5'-methyl-
CAS REGISTRY NUMBER :
82-08-6
BEILSTEIN REFERENCE NO. :
0070757
LAST UPDATED :
199612
DATA ITEMS CITED :
4
MOLECULAR FORMULA :
C30-H28-O8
MOLECULAR WEIGHT :
516.58
WISWESSER LINE NOTATION :
T66 BO CHJ C1 C1 GQ H1R BQ DQ FQ C1 EV1& IQ JV1U1R

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
750 mg/kg
TOXIC EFFECTS :
Nutritional and Gross Metabolic - weight loss or decreased weight gain
REFERENCE :
IJPPAZ Indian Journal of Physiology and Pharmacology. (All India Institute of Medical Sciences, Dept. of Physiology, Ansari Nagar, New Delhi 110 029, India) V.1- 1957- Volume(issue)/page/year: 3,168,1959 ** REPRODUCTIVE DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
150 mg/kg
SEX/DURATION :
female 6 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Fertility - female fertility index (e.g. # females pregnant per # sperm positive females; # females pregnant per # females mated)
REFERENCE :
IJPPAZ Indian Journal of Physiology and Pharmacology. (All India Institute of Medical Sciences, Dept. of Physiology, Ansari Nagar, New Delhi 110 029, India) V.1- 1957- Volume(issue)/page/year: 3,168,1959
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
375 mg/kg
SEX/DURATION :
female 15 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Maternal Effects - menstrual cycle changes or disorders
REFERENCE :
IJPPAZ Indian Journal of Physiology and Pharmacology. (All India Institute of Medical Sciences, Dept. of Physiology, Ansari Nagar, New Delhi 110 029, India) V.1- 1957- Volume(issue)/page/year: 3,168,1959
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
120 mg/kg
SEX/DURATION :
female 6 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Fertility - mating performance (e.g. # sperm positive females per # females mated; # copulations per # estrus cycles)
REFERENCE :
IJMRAQ Indian Journal of Medical Research. (Indian Council of Medical Research, Ansari Nagar, New Delhi 110 029, India) V.1- 1913- Volume(issue)/page/year: 48,52,1960

Safety Information

[ Personal Protective Equipment ]:
Eyeshields;Gloves;type N95 (US);type P1 (EN143) respirator filter

[ Hazard Codes ]:
Xn

[ Risk Phrases ]:
20/21/22

[ Safety Phrases ]:
S36/37

[ RIDADR ]:
NONH for all modes of transport

[ WGK Germany ]:
3

[ RTECS ]:
AM6913800

Precursor & DownStream

Precursor

DownStream

  • Hydrocinnamic acid
  • 4-Nitrocinnamic acid
  • 2-Nitrobenzoic acid
  • 4-Nitrobenzoic acid
  • 2-nitrocinnamic Acid
  • 2-Methylbenzene-1,3,5-triol
  • Phloroglucinol
  • Cinnamic acid
  • acetic acid
  • benzoic acid

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Related Compounds

  • rottlerin
  • Rottlerin pentamethyl ether
  • 4-((Cyclohexylamino)methyl)benzoic acid hydrochloride
  • 1-[(2,4-Dichlorophenyl)methyl]-N-(1,1-dimethylethyl)-2-methyl-1H-indole-3-methanamine
  • 4-[(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl]benzeneacetonitrile
  • 2-Methoxy-6-(pyrazol-1-yl)-benzonitrile
  • 2-(6-chloro-3,4-dihydroquinolin-1(2H)-yl)acetic acid
  • 1H-3-Benzazepin-7-ol, 8-chloro-2,3,4,5-tetrahydro-5-(3-iodophenyl)-3-methyl-, (S)-
  • (4-Methyl-tetrahydro-furan-2-yl)-methanol
  • N-(1-cyanocyclopentyl)-2-[4-(4-fluorobenzenesulfonyl)-1,4-diazepan-1-yl]acetamide
  • 4,5,6,7-Tetrahydrobenzo[d]isoxazole-3-carbaldehyde
  • 4-Cyclopropyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline