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punicalin

CAS No.:
65995-64-4
Catalog Number:
AG00FCTF
Molecular Formula:
C34H22O22
Molecular Weight:
782.5253
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Product Description
Catalog Number:
AG00FCTF
Chemical Name:
punicalin
CAS Number:
65995-64-4
Molecular Formula:
C34H22O22
Molecular Weight:
782.5253
MDL Number:
MFCD09838018
IUPAC Name:
(10S,11R,12R,15R)-3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.02,7.010,15.019,24.025,34.028,33.032,37]nonatriaconta-1(39),2,4,6,19,21,23,25,27,31,33,37-dodecaene-8,18,30,35-tetrone
InChI:
InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2/t8-,25-,26-,27-,34?/m1/s1
InChI Key:
IQHIEHIKNWLKFB-OBOTWMKHSA-N
SMILES:
OC1OC2COC(=O)c3cc(O)c(c(c3c3c(O)c(O)c4c5c3c(=O)oc3c(c(c(c6c(C(=O)OC2C(C1O)O)cc(O)c(c6O)O)c(c(=O)o4)c53)O)O)O)O
Properties
Complexity:
1580  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
4  
Defined Bond Stereocenter Count:
0
Exact Mass:
782.06g/mol
Formal Charge:
0
Heavy Atom Count:
56  
Hydrogen Bond Acceptor Count:
22  
Hydrogen Bond Donor Count:
13  
Isotope Atom Count:
0
Molecular Weight:
782.528g/mol
Monoisotopic Mass:
782.06g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
377A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.3  
Literature
Title Journal
Effects of pomegranate chemical constituents/intestinal microbial metabolites on CYP1B1 in 22Rv1 prostate cancer cells. Journal of agricultural and food chemistry 20091125
A new strategy to inhibit the excision reaction catalysed by HIV-1 reverse transcriptase: compounds that compete with the template-primer. The Biochemical journal 20070701
A new method of standartization of health-promoting pomegranate fruit (Punica granatum) extract. Georgian medical news 20061101
Antioxidant and hepatoprotective effects of punicalagin and punicalin on acetaminophen-induced liver damage in rats. Phytotherapy research : PTR 20010501
Properties