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57685-46-8 | Kansuinin B
CAS No: 57685-46-8 Catalog No: AG003AW4 MDL No:
Product Description
Catalog Number:
AG003AW4
Chemical Name:
Kansuinin B
CAS Number:
57685-46-8
Molecular Formula:
C38H42O14
Molecular Weight:
722.7317
IUPAC Name:
[(1S,3S,4S,6S,9R,10S,12R,13S,14R,15R,16S)-1,14-diacetyloxy-10-benzoyloxy-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.04,6]hexadecan-12-yl] benzoate
InChI:
InChI=1S/C38H42O14/c1-18-26(50-33(44)22-14-10-8-11-15-22)24-31(48-20(3)39)37(7,47)35(46)38(24,52-21(4)40)29(42)19(2)28-32(49-28)36(5,6)30(43)25(41)27(18)51-34(45)23-16-12-9-13-17-23/h8-17,19,24-28,31-32,35,41,46-47H,1H2,2-7H3/t19-,24-,25+,26-,27-,28-,31+,32+,35-,37-,38+/m0/s1
InChI Key:
JFOILMZFESGPDU-GXRLDEOZSA-N
SMILES:
CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)c3ccccc3)C(=C)[C@H](OC(=O)c3ccccc3)[C@@H](O)C(=O)C([C@H]3[C@H]([C@@H](C(=O)[C@]2([C@H]([C@@]1(C)O)O)OC(=O)C)C)O3)(C)C
Properties
Complexity:
1460
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
11
Defined Bond Stereocenter Count:
0
Exact Mass:
722.257g/mol
Formal Charge:
0
Heavy Atom Count:
52
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
722.74g/mol
Monoisotopic Mass:
722.257g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
213A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
Literature
| Title | Journal |
|---|---|
| Kansuinine A and Kansuinine B from Euphorbia kansui L. inhibit IL-6-induced Stat3 activation. | Planta medica 20101001 |
| Discovery of natural products from Curcuma longa that protect cells from beta-amyloid insult: a drug discovery effort against Alzheimer's disease. | Journal of natural products 20020901 |
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