NP-MRD: Showing NP-Card for Lablaboside D (NP0335824)

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Record Information

Version

2.0

Created at

2024-09-11 03:25:04 UTC

Updated at

2024-09-11 03:25:05 UTC

NP-MRD ID

NP0335824

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lablaboside D

Description

Based on a literature review very few articles have been published on Lablaboside D.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262305572D          

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M  END


  Mrv2104 05262305572D          

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   12.8684    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2184   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6316    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4559    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7434   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 25  1  1  0  0  0  0
 26  9  2  0  0  0  0
 27 19  1  0  0  0  0
 27 26  1  0  0  0  0
 28 22  1  0  0  0  0
 29 23  1  0  0  0  0
 30 11  1  0  0  0  0
 31 10  1  0  0  0  0
 32 12  1  0  0  0  0
 33 20  1  0  0  0  0
 34 21  1  0  0  0  0
 35 25  1  0  0  0  0
 36 28  1  0  0  0  0
 37 29  1  0  0  0  0
 38 35  1  0  0  0  0
 39 37  1  0  0  0  0
 40 36  1  0  0  0  0
 42 41  1  0  0  0  0
 43 38  1  0  0  0  0
 44 39  1  0  0  0  0
 45 41  1  0  0  0  0
 46 40  1  0  0  0  0
 47 42  1  0  0  0  0
 48 45  1  0  0  0  0
 49 43  1  0  0  0  0
 50 44  1  0  0  0  0
 51 46  1  0  0  0  0
 52 47  1  0  0  0  0
 54  2  1  0  0  0  0
 54  3  1  0  0  0  0
 54 15  1  0  0  0  0
 54 19  1  0  0  0  0
 55  4  1  0  0  0  0
 55 20  1  0  0  0  0
 55 21  1  0  0  0  0
 56  5  1  0  0  0  0
 56 13  1  0  0  0  0
 56 30  1  0  0  0  0
 56 31  1  0  0  0  0
 57  6  1  0  0  0  0
 57 24  1  0  0  0  0
 57 30  1  0  0  0  0
 57 32  1  0  0  0  0
 58  7  1  0  0  0  0
 58 16  1  0  0  0  0
 58 26  1  0  0  0  0
 59  8  1  0  0  0  0
 59 14  1  0  0  0  0
 59 31  1  0  0  0  0
 59 58  1  0  0  0  0
 60 17  1  0  0  0  0
 60 18  1  0  0  0  0
 60 27  1  0  0  0  0
 60 53  1  0  0  0  0
 61 22  1  0  0  0  0
 62 24  1  0  0  0  0
 63 33  2  0  0  0  0
 64 33  1  0  0  0  0
 65 34  2  0  0  0  0
 66 35  1  0  0  0  0
 67 36  1  0  0  0  0
 68 37  1  0  0  0  0
 69 38  1  0  0  0  0
 70 39  1  0  0  0  0
 71 40  1  0  0  0  0
 72 41  1  0  0  0  0
 73 42  1  0  0  0  0
 74 43  1  0  0  0  0
 75 44  1  0  0  0  0
 76 48  2  0  0  0  0
 77 48  1  0  0  0  0
 78 53  2  0  0  0  0
 79 55  1  0  0  0  0
 80 23  1  0  0  0  0
 80 34  1  0  0  0  0
 81 25  1  0  0  0  0
 81 49  1  0  0  0  0
 82 28  1  0  0  0  0
 82 51  1  0  0  0  0
 83 29  1  0  0  0  0
 83 50  1  0  0  0  0
 84 32  1  0  0  0  0
 84 52  1  0  0  0  0
 85 45  1  0  0  0  0
 85 52  1  0  0  0  0
 86 46  1  0  0  0  0
 86 49  1  0  0  0  0
 87 47  1  0  0  0  0
 87 51  1  0  0  0  0
 88 50  1  0  0  0  0
 88 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335824

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(=O)OC3OC(COC(=O)CC(C)(O)CC(O)=O)C(O)C(O)C3O)C2(C)CO)C(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C60H94O28/c1-25-35(66)38(69)43(74)49(81-25)86-46-40(71)36(67)28(22-61)82-51(46)87-47-42(73)41(72)45(48(76)77)85-52(47)84-32-12-13-56(5)30(57(32,6)24-62)11-14-59(8)31(56)10-9-26-27-19-54(2,3)15-17-60(27,18-16-58(26,59)7)53(78)88-50-44(75)39(70)37(68)29(83-50)23-80-34(65)21-55(4,79)20-33(63)64/h9,25,27-32,35-47,49-52,61-62,66-75,79H,10-24H2,1-8H3,(H,63,64)(H,76,77)

> <INCHI_KEY>
SILMXHKXFXVRML-UHFFFAOYNA-N

> <FORMULA>
C60H94O28

> <MOLECULAR_WEIGHT>
1263.384

> <EXACT_MASS>
1262.593162387

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_ATOM_COUNT>
182

> <JCHEM_AVERAGE_POLARIZABILITY>
130.62216070099157

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(8a-{[(6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]carbonyl}-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
-0.9830983653333354

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8889495310693434

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.182109387579771

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6855133093450507

> <JCHEM_POLAR_SURFACE_AREA>
454.8000000000002

> <JCHEM_REFRACTIVITY>
294.0394999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-[(8a-{[(6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]carbonyl}-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      25.561   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.499  -2.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.784  -1.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.779   7.232   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.931  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.744   3.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.552   3.635   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.851  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.391  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.701   3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.011  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.471  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.161   3.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.461   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.081   3.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.231   2.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.541   3.437   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.771  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.319   8.772   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.239   8.772   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.021  -1.897   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.159   6.105   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.458   2.630   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.021   6.105   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.081   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      23.251  -0.564   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.619   6.105   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.471   2.104   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.161   0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.781   0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.089  10.106   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.469   7.438   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.251   7.438   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      24.021   0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.151   7.438   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.711   7.438   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.691   7.438   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      23.251   2.104   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.631  -3.231   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      19.401  -1.897   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.941   6.105   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.461   6.105   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      17.091  -3.231   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.711   2.104   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      18.631  -0.564   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      16.321  -4.565   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      21.711   4.771   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.691   4.771   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      20.941   0.770   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      17.091  -0.564   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.001   3.437   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.779   8.772   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      11.701   0.770   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      14.011   2.104   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       7.851   2.104   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       9.391   2.104   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       4.771   2.104   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      23.251  -3.231   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      15.726   4.147   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -10.629  10.106   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -8.319  11.439   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -5.239   6.105   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      24.021   8.772   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      25.561   0.770   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -0.619   8.772   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      20.941   8.772   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       2.461   8.772   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      24.021   3.437   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      19.401  -4.565   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      20.941  -1.897   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      19.401   6.105   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       4.001   6.105   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      14.781  -4.565   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      17.091  -5.898   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       4.771   4.771   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      -6.779  10.312   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      -2.929   7.438   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      23.251   4.771   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      21.711  -0.564   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       0.151   4.771   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      16.321   0.770   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      16.321  -1.897   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      20.941   3.437   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      19.401   0.770   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0       2.461   3.437   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2   54                                                            
CONECT    3   54                                                            
CONECT    4   55                                                            
CONECT    5   56                                                            
CONECT    6   57                                                            
CONECT    7   58                                                            
CONECT    8   59                                                            
CONECT    9   10   26                                                       
CONECT   10    9   31                                                       
CONECT   11   14   30                                                       
CONECT   12   13   32                                                       
CONECT   13   12   56                                                       
CONECT   14   11   59                                                       
CONECT   15   17   54                                                       
CONECT   16   18   58                                                       
CONECT   17   15   60                                                       
CONECT   18   16   60                                                       
CONECT   19   27   54                                                       
CONECT   20   33   55                                                       
CONECT   21   34   55                                                       
CONECT   22   28   61                                                       
CONECT   23   29   80                                                       
CONECT   24   57   62                                                       
CONECT   25    1   35   81                                                  
CONECT   26    9   27   58                                                  
CONECT   27   19   26   60                                                  
CONECT   28   22   36   82                                                  
CONECT   29   23   37   83                                                  
CONECT   30   11   56   57                                                  
CONECT   31   10   56   59                                                  
CONECT   32   12   57   84                                                  
CONECT   33   20   63   64                                                  
CONECT   34   21   65   80                                                  
CONECT   35   25   38   66                                                  
CONECT   36   28   40   67                                                  
CONECT   37   29   39   68                                                  
CONECT   38   35   43   69                                                  
CONECT   39   37   44   70                                                  
CONECT   40   36   46   71                                                  
CONECT   41   42   45   72                                                  
CONECT   42   41   47   73                                                  
CONECT   43   38   49   74                                                  
CONECT   44   39   50   75                                                  
CONECT   45   41   48   85                                                  
CONECT   46   40   51   86                                                  
CONECT   47   42   52   87                                                  
CONECT   48   45   76   77                                                  
CONECT   49   43   81   86                                                  
CONECT   50   44   83   88                                                  
CONECT   51   46   82   87                                                  
CONECT   52   47   84   85                                                  
CONECT   53   60   78   88                                                  
CONECT   54    2    3   15   19                                             
CONECT   55    4   20   21   79                                             
CONECT   56    5   13   30   31                                             
CONECT   57    6   24   30   32                                             
CONECT   58    7   16   26   59                                             
CONECT   59    8   14   31   58                                             
CONECT   60   17   18   27   53                                             
CONECT   61   22                                                            
CONECT   62   24                                                            
CONECT   63   33                                                            
CONECT   64   33                                                            
CONECT   65   34                                                            
CONECT   66   35                                                            
CONECT   67   36                                                            
CONECT   68   37                                                            
CONECT   69   38                                                            
CONECT   70   39                                                            
CONECT   71   40                                                            
CONECT   72   41                                                            
CONECT   73   42                                                            
CONECT   74   43                                                            
CONECT   75   44                                                            
CONECT   76   48                                                            
CONECT   77   48                                                            
CONECT   78   53                                                            
CONECT   79   55                                                            
CONECT   80   23   34                                                       
CONECT   81   25   49                                                       
CONECT   82   28   51                                                       
CONECT   83   29   50                                                       
CONECT   84   32   52                                                       
CONECT   85   45   52                                                       
CONECT   86   46   49                                                       
CONECT   87   47   51                                                       
CONECT   88   50   53                                                       
MASTER        0    0    0    0    0    0    0    0   88    0  192    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₀H₉₄O₂₈

Average Mass

1263.3840 Da

Monoisotopic Mass

1262.59316 Da

IUPAC Name

6-[(8a-{[(6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]carbonyl}-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid

Traditional Name

6-[(8a-{[(6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]carbonyl}-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(=O)OC3OC(COC(=O)CC(C)(O)CC(O)=O)C(O)C(O)C3O)C2(C)CO)C(O)=O)C(O)C(O)C1O

InChI Identifier

InChI=1/C60H94O28/c1-25-35(66)38(69)43(74)49(81-25)86-46-40(71)36(67)28(22-61)82-51(46)87-47-42(73)41(72)45(48(76)77)85-52(47)84-32-12-13-56(5)30(57(32,6)24-62)11-14-59(8)31(56)10-9-26-27-19-54(2,3)15-17-60(27,18-16-58(26,59)7)53(78)88-50-44(75)39(70)37(68)29(83-50)23-80-34(65)21-55(4,79)20-33(63)64/h9,25,27-32,35-47,49-52,61-62,66-75,79H,10-24H2,1-8H3,(H,63,64)(H,76,77)

InChI Key

SILMXHKXFXVRML-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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
logP	-0.98	ChemAxon
pKa (Strongest Acidic)	3.18	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	454.8 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	294.04 m³·mol⁻¹	ChemAxon
Polarizability	130.62 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Lablaboside D (NP0335824)

MOL for NP0335824 (Lablaboside D)

3D MOL for NP0335824 (Lablaboside D)

3D SDF for NP0335824 (Lablaboside D)

3D-SDF for NP0335824 (Lablaboside D)

PDB for NP0335824 (Lablaboside D)

3D PDB for NP0335824 (Lablaboside D)

SMILES for NP0335824 (Lablaboside D)

INCHI for NP0335824 (Lablaboside D)

Structure for NP0335824 (Lablaboside D)

3D Structure for NP0335824 (Lablaboside D)