Product Name

  • Name

    BRUCEANTIN

  • EINECS
  • CAS No. 41451-75-6
  • Article Data4
  • CAS DataBase
  • Density 1.41g/cm3
  • Solubility
  • Melting Point 225-226℃
  • Formula C28H36O11
  • Boiling Point 731°Cat760mmHg
  • Molecular Weight 548.587
  • Flash Point 239.4°C
  • Transport Information
  • Appearance
  • Safety A deadly poison by ingestion, subcutaneous, intravenous, and intraperitoneal routes. Human mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes.
  • Risk Codes
  • Molecular Structure Molecular Structure of 41451-75-6 (BRUCEANTIN)
  • Hazard Symbols
  • Synonyms 2H-3,11c-(Epoxymethano)phenanthro(10,1-bc)pyran, picras-3-en-21-oic acid deriv. (9CI);Picras-3-en-21-oic acid, 15-[ (3,4-dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-3,11, 12-trihydroxy-2,16-dioxo-, methyl ester, (11.beta.,12.alpha., 15.beta.(E))-;15-[(3,4-Dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxopicras-3-en-21-oic acid methyl ester;Picras-3-en-21-oic acid,15-[[(2E)-3,4-dimethyl-1-oxo-2- pentenyl]oxy]-13,20-epoxy-3,11,12-trihydroxy- 2,16-dioxo-,methyl ester,(11a,12R,15a)-;2H-3, 11c- (Epoxymethano)phenanthro[10,1-bc]pyran, picras-3-en-21-oic acid deriv.;Quassinoid;Picras-3-en-21-oic acid, 15-((3,4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, (11beta,12alpha,15beta(E))- (9CI);Picras-3-en-21-oic acid, 15-[(3, 4-dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-3,11,12-trihydroxy-2, 16-dioxo-, methyl ester, [11.beta.,12.alpha.,15.beta.(E)]-;Picras-3-en-21-oic acid, 15-[(3, 4-dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-3,11,12-trihydroxy-2, 16-dioxo-, methyl ester [11.beta.,12.alpha.,15.beta.(E]-;BRUCEANTIN, 99%;Brucea Javanica Oil;
  • PSA 165.89000
  • LogP 1.15310

Synthetic route

bruceoside A
63306-30-9, 84607-61-4

bruceoside A

Bruceantin
41451-75-6

Bruceantin

Bruceantin
41451-75-6

Bruceantin

acetic anhydride
108-24-7

acetic anhydride

bruceantin monoacetate
71887-23-5

bruceantin monoacetate

Conditions
ConditionsYield
In pyridine 1.) 0 grad C, 3.5 h, 2.) -20 grad C, overnight.;97%
Bruceantin
41451-75-6

Bruceantin

acetic anhydride
108-24-7

acetic anhydride

3,11,12-Tri-O-acetylbruceantin
55812-88-9

3,11,12-Tri-O-acetylbruceantin

Conditions
ConditionsYield
With dmap In dichloromethane for 12h; Ambient temperature;87%
Bruceantin
41451-75-6

Bruceantin

succinoyl dichloride
543-20-4

succinoyl dichloride

bis(brucentinyl)succinate

bis(brucentinyl)succinate

Conditions
ConditionsYield
With pyridine
Bruceantin
41451-75-6

Bruceantin

malonoyl dichloride
1663-67-8

malonoyl dichloride

bis(brucentinyl)malonate

bis(brucentinyl)malonate

Conditions
ConditionsYield
With pyridine

Bruceantin Chemical Properties

Chemistry informtion about Bruceantin(CAS NO.41451-75-6) is:
Synonyms: Bruceantin ; NSC 165563 ; NSC-165563 
Systematic Name: 2H-3,11c-(Epoxymethano)phenanthro(10,1-bc)pyran, picras-3-en-21-oic acid deriv. (9CI) ; Bruceantin ; Picras-3-en-21-oic acid, 15-((3,4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, (11beta,12alpha,15beta(E))- (9CI)
Molecular Weight: 548.57884 [g/mol]
Molecular Formula: C28H36O11
XLogP3: 1.7
H-Bond Donor: 3
H-Bond Acceptor: 11
Density: 1.41 g/cm3
Flash Point: 239.4 °C
Enthalpy of Vaporization: 121.83 kJ/mol
Boiling Point: 731 °C at 760 mmHg
Vapour Pressure: 1.14E-24 mmHg at 25°C
Following is the molecular structure of Bruceantin(CAS NO.41451-75-6) is:

Bruceantin Uses

Bruceantin(CAS NO.41451-75-6) is a Antileukemic simaroubolide from Brucea antidysenterica; Its plant used in Ethiopia in cancer treatment; It isolated from B. javanica; quassinoid.

Bruceantin Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LDLo intravenous 500ug/kg (0.5mg/kg) gastrointestinal: "hypermotility, diarrhea" gastrointestinal: other changes blood: hemorrhage Toxicology and Applied Pharmacology. Vol. 41, Pg. 192, 1977.
mouse LD50 intraperitoneal 2727ug/kg (2.727mg/kg)   National Cancer Institute Screening Program Data Summary, Developmental Therapeutics Program. Vol. JAN1986,
mouse LD50 intravenous 1950ug/kg (1.95mg/kg)   Toxicology and Applied Pharmacology. Vol. 41, Pg. 192, 1977.
mouse LD50 oral 7027ug/kg (7.027mg/kg)   National Cancer Institute Screening Program Data Summary, Developmental Therapeutics Program. Vol. JAN1986,
mouse LD50 subcutaneous 3359ug/kg (3.359mg/kg)   National Cancer Institute Screening Program Data Summary, Developmental Therapeutics Program. Vol. JAN1986,

Bruceantin Safety Profile

A deadly poison by ingestion, subcutaneous, intravenous, and intraperitoneal routes. Human mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes.

Bruceantin Specification

Descriptors Computed from Structure about Bruceantin(CAS NO.41451-75-6) is:
Canonical SMILES: CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C(C)C)(OC5)C(=O)OC)O)O)C)O
Isomeric SMILES: CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@H]([C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O
InChI: InChI=1S/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,14,16,19-23,31-33H,8-10H2,1-6H3/b12-7+/t14-,16+,19+,20+,21+,22+,23+,26-,27+,28+/m0/s1
InChIKey: IRQXZTBHNKVIRL-BGGBRGOYSA-N

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