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Cas Database

Name	Bruceantin	EINECS	N/A
CAS No.	41451-75-6	Density	1.41g/cm³
PSA	165.89000	LogP	1.15310
Solubility	N/A	Melting Point	225-226℃
Formula	C₂₈H₃₆O₁₁	Boiling Point	731°Cat760mmHg
Molecular Weight	548.587	Flash Point	239.4°C
Transport Information	N/A	Appearance	N/A
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	N/A
Molecular Structure		Hazard Symbols	N/A
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;	Article Data	4

Bruceantin Synthetic route

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

: 41451-75-6
Bruceantin

: 41451-75-6
Bruceantin

: 108-24-7
acetic anhydride

: 71887-23-5
bruceantin monoacetate

Conditions

Conditions	Yield
In pyridine 1.) 0 grad C, 3.5 h, 2.) -20 grad C, overnight.;	97%

: 41451-75-6
Bruceantin

: 108-24-7
acetic anhydride

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

Conditions

Conditions	Yield
With dmap In dichloromethane for 12h; Ambient temperature;	87%

: 41451-75-6
Bruceantin

: 543-20-4
succinoyl dichloride

: bis(brucentinyl)succinate

Conditions

Conditions	Yield
With pyridine

: 41451-75-6
Bruceantin

: 1663-67-8
malonoyl dichloride

: bis(brucentinyl)malonate

Conditions

Conditions	Yield
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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