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CAS No.: | 41451-75-6 |
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Name: | BRUCEANTIN |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C28H36O11 |
Molecular Weight: | 548.587 |
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; |
Density: | 1.41g/cm3 |
Melting Point: | 225-226℃ |
Boiling Point: | 731°Cat760mmHg |
Flash Point: | 239.4°C |
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. |
PSA: | 165.89000 |
LogP: | 1.15310 |
bruceoside A
Bruceantin
Conditions | Yield |
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In pyridine 1.) 0 grad C, 3.5 h, 2.) -20 grad C, overnight.; | 97% |
Conditions | Yield |
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With dmap In dichloromethane for 12h; Ambient temperature; | 87% |
Conditions | Yield |
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With pyridine |
Conditions | Yield |
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With pyridine |
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(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.
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, |
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.
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