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14907-98-3 | Brusatol
CAS No: 14907-98-3 Catalog No: AG003AGD MDL No:MFCD01746220
Product Description
Catalog Number:
AG003AGD
Chemical Name:
Brusatol
CAS Number:
14907-98-3
Molecular Formula:
C26H32O11
Molecular Weight:
520.5257
MDL Number:
MFCD01746220
IUPAC Name:
methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
InChI:
InChI=1S/C26H32O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h6,12,14,17-21,29-31H,7-9H2,1-5H3/t12-,14+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1
InChI Key:
ZZZYHIMVKOHVIH-VILODJCFSA-N
SMILES:
COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)C=C(C)C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O
Properties
Complexity:
1150
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
10
Defined Bond Stereocenter Count:
0
Exact Mass:
520.194g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
520.531g/mol
Monoisotopic Mass:
520.194g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
166A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
Literature
| Title | Journal |
|---|---|
| T-2 toxin-induced toxicity in neuroblastoma-2a cells involves the generation of reactive oxygen, mitochondrial dysfunction and inhibition of Nrf2/HO-1 pathway. | Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association 20180401 |
| Gypenosides protect retinal pigment epithelium cells from oxidative stress. | Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association 20180201 |
| Nrf2 but not autophagy inhibition is associated with the survival of wild-type epidermal growth factor receptor non-small cell lung cancer cells. | Toxicology and applied pharmacology 20161101 |
| One new pregnane glycoside from the seeds of cultivated Brucea javanica. | Archives of pharmacal research 20110801 |
| Brusatol enhances the efficacy of chemotherapy by inhibiting the Nrf2-mediated defense mechanism. | Proceedings of the National Academy of Sciences of the United States of America 20110125 |
| Brusatol-mediated induction of leukemic cell differentiation and G(1) arrest is associated with down-regulation of c-myc. | Leukemia 20021101 |
| Novel esters of glaucarubolone as inducers of terminal differentiation of promyelocytic HL-60 cells and inhibitors of 7,12-dimethylbenz[a]anthracene-induced preneoplastic lesion formation in mouse mammary organ culture. | Journal of natural products 20011201 |
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