NP-MRD: Showing NP-Card for albizoside c (NP0234792)

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Record Information

Version

1.0

Created at

2022-09-06 17:03:19 UTC

Updated at

2022-09-06 17:03:20 UTC

NP-MRD ID

NP0234792

Secondary Accession Numbers

None

Natural Product Identification

Common Name

albizoside c

Description

ALBIZOSIDE C belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. albizoside c is found in Albizia chinensis. It was first documented in 2009 (PMID: 19256478). Based on a literature review very few articles have been published on ALBIZOSIDE C.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062219032D          

161175  0  0  0  0            999 V2000
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M  END


  Mrv1652309062219032D          

161175  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0234792

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC(C)(CCC=C(C)C(=O)OC2C(C)OC(OC(C)(CCC=C(CO)C(=O)OC3CC4(C(O)CC5(C)C(=CCC6C7(C)CCC(OC8OC(COC9OCC(O)C(O)C9OC9OCC(O)C(O)C9O)C(O)C(O)C8OC8OC(CO)C(O)C(O)C8O)C(C)(C)C7CCC56C)C4CC3(C)C)C(=O)OC3OC(CO)C(O)C(O)C3OC3OC(C)C(OC4OC(CO)C(O)C4O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C=C)C(O)C2O)C=C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C107H170O54/c1-16-102(11,160-94-78(134)68(124)60(116)42(4)143-94)26-18-20-41(3)87(137)153-81-43(5)145-95(79(135)73(81)129)161-103(12,17-2)27-19-21-45(33-108)88(138)151-59-32-107(99(139)159-98-86(71(127)65(121)52(36-111)149-98)158-93-80(136)83(155-91-76(132)69(125)63(119)50(34-109)146-91)82(44(6)144-93)154-90-75(131)66(122)53(37-112)148-90)47(30-100(59,7)8)46-22-23-56-104(13)28-25-58(101(9,10)55(104)24-29-105(56,14)106(46,15)31-57(107)115)152-97-85(157-92-77(133)70(126)64(120)51(35-110)147-92)72(128)67(123)54(150-97)40-142-96-84(62(118)49(114)39-141-96)156-89-74(130)61(117)48(113)38-140-89/h16-17,20-22,42-44,47-86,89-98,108-136H,1-2,18-19,23-40H2,3-15H3

> <INCHI_KEY>
BQDFVCQKHXIFEZ-UHFFFAOYSA-N

> <FORMULA>
C107H170O54

> <MOLECULAR_WEIGHT>
2320.483

> <EXACT_MASS>
2319.055644954

> <JCHEM_ACCEPTOR_COUNT>
51

> <JCHEM_ATOM_COUNT>
331

> <JCHEM_AVERAGE_POLARIZABILITY>
237.21622410497267

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
29

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl 10-({6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-3-[(6-{[5-({2,6-dimethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,7-dienoyl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl)oxy]-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <JCHEM_LOGP>
-4.847435016333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
15

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.877721926358376

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.509920410953326

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6915747035102955

> <JCHEM_POLAR_SURFACE_AREA>
840.9400000000005

> <JCHEM_REFRACTIVITY>
536.9256999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl 10-({6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-3-[(6-{[5-({2,6-dimethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,7-dienoyl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl)oxy]-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0     -10.540   3.530   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.080   3.530   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.850   4.863   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.620   6.197   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.184   4.093   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.184   2.553   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -15.517   1.783   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -15.517   0.243   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -16.851  -0.527   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.184  -0.527   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -12.850   0.243   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0     -14.184  -2.067   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0     -12.850  -2.837   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.850  -4.377   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -14.184  -5.147   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -11.516  -5.147   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0     -10.183  -4.377   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -8.849  -5.147   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -8.849  -6.687   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.849  -8.227   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.389  -6.687   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -11.159  -8.020   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.309  -6.687   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.539  -8.020   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.999  -8.020   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.229  -9.354   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.098 -10.882   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.539 -10.688   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.689  -9.354   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.919 -10.688   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.919  -8.020   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.379  -8.020   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.391  -9.354   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.931  -9.354   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.611 -10.860   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.755 -11.891   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.146 -11.336   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.174 -12.842   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.970 -13.873   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.650 -15.379   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.795 -16.410   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.475 -17.916   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.814 -15.855   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.135 -17.361   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.959 -14.825   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -3.423 -15.301   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.639 -13.318   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.783 -12.288   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -4.248 -12.764   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -4.568 -14.270   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -6.032 -14.746   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.353 -16.252   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -7.177 -13.716   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -8.642 -14.191   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -8.962 -15.698   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -7.931 -16.842   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -8.701 -18.176   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -8.075 -19.583   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -8.980 -20.829   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0     -10.208 -17.856   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0     -11.352 -18.886   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0     -10.369 -16.324   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0     -11.801 -15.748   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -6.857 -12.209   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -8.001 -11.179   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -9.466 -11.655   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -9.786 -13.161   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0     -11.251 -13.637   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0     -11.571 -15.143   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0     -13.035 -15.619   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0     -12.395 -12.606   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0     -13.860 -13.082   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0     -12.075 -11.100   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0     -13.219 -10.070   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0     -10.610 -10.624   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0     -10.290  -9.118   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      -5.392 -11.733   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      -5.072 -10.227   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0       2.701 -10.688   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0       3.327 -12.094   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0       4.241 -10.688   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       5.011  -9.354   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       5.781 -10.688   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0       4.241  -8.020   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       5.011  -6.687   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       6.551  -6.687   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       7.321  -8.020   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0       8.861  -8.020   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0       8.091  -6.687   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0       9.631  -6.687   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      11.171  -6.687   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      11.941  -8.020   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0      13.481  -8.020   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0      14.251  -6.687   0.000  0.00  0.00           C+0
HETATM   95  O   UNK     0      13.481  -5.353   0.000  0.00  0.00           O+0
HETATM   96  C   UNK     0      14.251  -4.019   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      13.481  -2.685   0.000  0.00  0.00           C+0
HETATM   98  O   UNK     0      14.251  -1.352   0.000  0.00  0.00           O+0
HETATM   99  C   UNK     0      13.481  -0.018   0.000  0.00  0.00           C+0
HETATM  100  O   UNK     0      14.251   1.316   0.000  0.00  0.00           O+0
HETATM  101  C   UNK     0      13.481   2.649   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      11.941   2.649   0.000  0.00  0.00           C+0
HETATM  103  O   UNK     0      11.171   3.983   0.000  0.00  0.00           O+0
HETATM  104  C   UNK     0      11.171   1.316   0.000  0.00  0.00           C+0
HETATM  105  O   UNK     0       9.631   1.316   0.000  0.00  0.00           O+0
HETATM  106  C   UNK     0      11.941  -0.018   0.000  0.00  0.00           C+0
HETATM  107  O   UNK     0      11.171  -1.352   0.000  0.00  0.00           O+0
HETATM  108  C   UNK     0       9.631  -1.352   0.000  0.00  0.00           C+0
HETATM  109  O   UNK     0       8.861  -0.018   0.000  0.00  0.00           O+0
HETATM  110  C   UNK     0       7.321  -0.018   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0       6.551  -1.352   0.000  0.00  0.00           C+0
HETATM  112  O   UNK     0       5.011  -1.352   0.000  0.00  0.00           O+0
HETATM  113  C   UNK     0       7.321  -2.685   0.000  0.00  0.00           C+0
HETATM  114  O   UNK     0       6.551  -4.019   0.000  0.00  0.00           O+0
HETATM  115  C   UNK     0       8.861  -2.685   0.000  0.00  0.00           C+0
HETATM  116  O   UNK     0       9.631  -4.019   0.000  0.00  0.00           O+0
HETATM  117  C   UNK     0      15.791  -4.019   0.000  0.00  0.00           C+0
HETATM  118  O   UNK     0      16.561  -2.685   0.000  0.00  0.00           O+0
HETATM  119  C   UNK     0      16.561  -5.353   0.000  0.00  0.00           C+0
HETATM  120  O   UNK     0      17.519  -5.056   0.000  0.00  0.00           O+0
HETATM  121  C   UNK     0      15.791  -6.687   0.000  0.00  0.00           C+0
HETATM  122  O   UNK     0      16.561  -8.020   0.000  0.00  0.00           O+0
HETATM  123  C   UNK     0      18.101  -8.020   0.000  0.00  0.00           C+0
HETATM  124  O   UNK     0      18.871  -9.354   0.000  0.00  0.00           O+0
HETATM  125  C   UNK     0      20.411  -9.354   0.000  0.00  0.00           C+0
HETATM  126  C   UNK     0      21.181 -10.688   0.000  0.00  0.00           C+0
HETATM  127  O   UNK     0      20.411 -12.021   0.000  0.00  0.00           O+0
HETATM  128  C   UNK     0      21.181  -8.020   0.000  0.00  0.00           C+0
HETATM  129  O   UNK     0      22.721  -8.020   0.000  0.00  0.00           O+0
HETATM  130  C   UNK     0      20.411  -6.687   0.000  0.00  0.00           C+0
HETATM  131  O   UNK     0      21.181  -5.353   0.000  0.00  0.00           O+0
HETATM  132  C   UNK     0      18.871  -6.687   0.000  0.00  0.00           C+0
HETATM  133  O   UNK     0      18.101  -5.353   0.000  0.00  0.00           O+0
HETATM  134  C   UNK     0      11.171  -9.354   0.000  0.00  0.00           C+0
HETATM  135  C   UNK     0      12.618  -9.881   0.000  0.00  0.00           C+0
HETATM  136  C   UNK     0      10.904 -10.870   0.000  0.00  0.00           C+0
HETATM  137  C   UNK     0       9.631  -9.354   0.000  0.00  0.00           C+0
HETATM  138  C   UNK     0       8.861 -10.688   0.000  0.00  0.00           C+0
HETATM  139  C   UNK     0       7.321 -10.688   0.000  0.00  0.00           C+0
HETATM  140  C   UNK     0       6.551  -9.354   0.000  0.00  0.00           C+0
HETATM  141  C   UNK     0       6.712 -10.885   0.000  0.00  0.00           C+0
HETATM  142  C   UNK     0       2.701  -8.020   0.000  0.00  0.00           C+0
HETATM  143  C   UNK     0       1.931  -6.687   0.000  0.00  0.00           C+0
HETATM  144  C   UNK     0       0.391  -6.687   0.000  0.00  0.00           C+0
HETATM  145  C   UNK     0       0.337  -5.147   0.000  0.00  0.00           C+0
HETATM  146  C   UNK     0      -0.915  -5.870   0.000  0.00  0.00           C+0
HETATM  147  C   UNK     0     -10.183  -2.837   0.000  0.00  0.00           C+0
HETATM  148  O   UNK     0      -8.849  -2.067   0.000  0.00  0.00           O+0
HETATM  149  C   UNK     0     -11.516  -2.067   0.000  0.00  0.00           C+0
HETATM  150  O   UNK     0     -11.516  -0.527   0.000  0.00  0.00           O+0
HETATM  151  O   UNK     0     -11.516   5.633   0.000  0.00  0.00           O+0
HETATM  152  C   UNK     0     -11.516   7.173   0.000  0.00  0.00           C+0
HETATM  153  O   UNK     0     -12.850   7.943   0.000  0.00  0.00           O+0
HETATM  154  C   UNK     0     -12.850   9.483   0.000  0.00  0.00           C+0
HETATM  155  C   UNK     0     -14.184  10.253   0.000  0.00  0.00           C+0
HETATM  156  C   UNK     0     -11.516  10.253   0.000  0.00  0.00           C+0
HETATM  157  O   UNK     0     -11.516  11.793   0.000  0.00  0.00           O+0
HETATM  158  C   UNK     0     -10.183   9.483   0.000  0.00  0.00           C+0
HETATM  159  O   UNK     0      -8.849  10.253   0.000  0.00  0.00           O+0
HETATM  160  C   UNK     0     -10.183   7.943   0.000  0.00  0.00           C+0
HETATM  161  O   UNK     0      -8.849   7.173   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5  151                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14  149                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18  147                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21   23                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21                                                            
CONECT   23   19   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33  144                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   79  142                                             
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   47                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   38   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   77                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   64                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   62                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   60                                                  
CONECT   58   57   59                                                       
CONECT   59   58                                                            
CONECT   60   57   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   55   63                                                  
CONECT   63   62                                                            
CONECT   64   53   65   77                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   75                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69   71                                                  
CONECT   69   68   70                                                       
CONECT   70   69                                                            
CONECT   71   68   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   66   76                                                  
CONECT   76   75                                                            
CONECT   77   64   49   78                                                  
CONECT   78   77                                                            
CONECT   79   34   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79   82                                                       
CONECT   82   81   83   84  140                                             
CONECT   83   82                                                            
CONECT   84   82   85  142                                                  
CONECT   85   84   86                                                       
CONECT   86   85   87                                                       
CONECT   87   86   88  140                                                  
CONECT   88   87   89   90  137                                             
CONECT   89   88                                                            
CONECT   90   88   91                                                       
CONECT   91   90   92                                                       
CONECT   92   91   93  134                                                  
CONECT   93   92   94                                                       
CONECT   94   93   95  121                                                  
CONECT   95   94   96                                                       
CONECT   96   95   97  117                                                  
CONECT   97   96   98                                                       
CONECT   98   97   99                                                       
CONECT   99   98  100  106                                                  
CONECT  100   99  101                                                       
CONECT  101  100  102                                                       
CONECT  102  101  103  104                                                  
CONECT  103  102                                                            
CONECT  104  102  105  106                                                  
CONECT  105  104                                                            
CONECT  106  104   99  107                                                  
CONECT  107  106  108                                                       
CONECT  108  107  109  115                                                  
CONECT  109  108  110                                                       
CONECT  110  109  111                                                       
CONECT  111  110  112  113                                                  
CONECT  112  111                                                            
CONECT  113  111  114  115                                                  
CONECT  114  113                                                            
CONECT  115  113  108  116                                                  
CONECT  116  115                                                            
CONECT  117   96  118  119                                                  
CONECT  118  117                                                            
CONECT  119  117  120  121                                                  
CONECT  120  119                                                            
CONECT  121  119   94  122                                                  
CONECT  122  121  123                                                       
CONECT  123  122  124  132                                                  
CONECT  124  123  125                                                       
CONECT  125  124  126  128                                                  
CONECT  126  125  127                                                       
CONECT  127  126                                                            
CONECT  128  125  129  130                                                  
CONECT  129  128                                                            
CONECT  130  128  131  132                                                  
CONECT  131  130                                                            
CONECT  132  130  123  133                                                  
CONECT  133  132                                                            
CONECT  134   92  135  136  137                                             
CONECT  135  134                                                            
CONECT  136  134                                                            
CONECT  137  134   88  138                                                  
CONECT  138  137  139                                                       
CONECT  139  138  140                                                       
CONECT  140  139   87   82  141                                             
CONECT  141  140                                                            
CONECT  142   84   34  143                                                  
CONECT  143  142  144                                                       
CONECT  144  143   32  145  146                                             
CONECT  145  144                                                            
CONECT  146  144                                                            
CONECT  147   17  148  149                                                  
CONECT  148  147                                                            
CONECT  149  147   13  150                                                  
CONECT  150  149                                                            
CONECT  151    3  152                                                       
CONECT  152  151  153  160                                                  
CONECT  153  152  154                                                       
CONECT  154  153  155  156                                                  
CONECT  155  154                                                            
CONECT  156  154  157  158                                                  
CONECT  157  156                                                            
CONECT  158  156  159  160                                                  
CONECT  159  158                                                            
CONECT  160  158  152  161                                                  
CONECT  161  160                                                            
MASTER        0    0    0    0    0    0    0    0  161    0  350    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₀₇H₁₇₀O₅₄

Average Mass

2320.4830 Da

Monoisotopic Mass

2319.05564 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1OC(OC(C)(CCC=C(C)C(=O)OC2C(C)OC(OC(C)(CCC=C(CO)C(=O)OC3CC4(C(O)CC5(C)C(=CCC6C7(C)CCC(OC8OC(COC9OCC(O)C(O)C9OC9OCC(O)C(O)C9O)C(O)C(O)C8OC8OC(CO)C(O)C(O)C8O)C(C)(C)C7CCC56C)C4CC3(C)C)C(=O)OC3OC(CO)C(O)C(O)C3OC3OC(C)C(OC4OC(CO)C(O)C4O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C=C)C(O)C2O)C=C)C(O)C(O)C1O

InChI Identifier

InChI=1S/C107H170O54/c1-16-102(11,160-94-78(134)68(124)60(116)42(4)143-94)26-18-20-41(3)87(137)153-81-43(5)145-95(79(135)73(81)129)161-103(12,17-2)27-19-21-45(33-108)88(138)151-59-32-107(99(139)159-98-86(71(127)65(121)52(36-111)149-98)158-93-80(136)83(155-91-76(132)69(125)63(119)50(34-109)146-91)82(44(6)144-93)154-90-75(131)66(122)53(37-112)148-90)47(30-100(59,7)8)46-22-23-56-104(13)28-25-58(101(9,10)55(104)24-29-105(56,14)106(46,15)31-57(107)115)152-97-85(157-92-77(133)70(126)64(120)51(35-110)147-92)72(128)67(123)54(150-97)40-142-96-84(62(118)49(114)39-141-96)156-89-74(130)61(117)48(113)38-140-89/h16-17,20-22,42-44,47-86,89-98,108-136H,1-2,18-19,23-40H2,3-15H3

InChI Key

BQDFVCQKHXIFEZ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Albizia chinensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Oligosaccharide
Fatty acyl glycoside
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty alcohol
Tricarboxylic acid or derivatives
Beta-hydroxy acid
Fatty acid ester
Fatty acyl
Hydroxy acid
Oxane
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Polyol
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00047374

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74834148

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu R, Ma S, Yu S, Pei Y, Zhang S, Chen X, Zhang J: Cytotoxic oleanane triterpene saponins from Albizia chinensis. J Nat Prod. 2009 Apr;72(4):632-9. doi: 10.1021/np800576s. [PubMed:19256478 ]
LOTUS database [Link]

Showing NP-Card for albizoside c (NP0234792)

MOL for NP0234792 (albizoside c)

3D MOL for NP0234792 (albizoside c)

3D SDF for NP0234792 (albizoside c)

3D-SDF for NP0234792 (albizoside c)

PDB for NP0234792 (albizoside c)

3D PDB for NP0234792 (albizoside c)

SMILES for NP0234792 (albizoside c)

INCHI for NP0234792 (albizoside c)

Structure for NP0234792 (albizoside c)

3D Structure for NP0234792 (albizoside c)