NP-MRD: Showing NP-Card for Lablaboside C (NP0336064)

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Record Information

Version

2.0

Created at

2024-09-11 04:34:20 UTC

Updated at

2024-09-11 04:34:20 UTC

NP-MRD ID

NP0336064

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lablaboside C

Description

Lablaboside C was first documented in 1998 (PMID: 9621416). Based on a literature review very few articles have been published on Lablaboside C.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262307062D          

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M  END


  Mrv2104 05262307062D          

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   -5.1314   -4.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8230   -5.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0552   -3.3433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7481   -3.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7042   -4.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9699   -4.9919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3972   -5.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3532   -5.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2122   -0.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9964    3.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7307    3.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4223    3.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1578    3.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2182    4.9919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9524    4.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6454    5.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028    5.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810    4.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0699    5.1404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865    0.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 43  1  0  0  0  0
  2  3  1  0  0  0  0
  2 37  1  0  0  0  0
  3  4  2  0  0  0  0
  3 40  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 40  1  0  0  0  0
  7 88  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 57  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 60  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 62  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 43  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 46  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 53  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 65  1  0  0  0  0
 51 77  1  0  0  0  0
 52 53  1  0  0  0  0
 52 78  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 65  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 59 60  1  0  0  0  0
 59 67  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 64  1  0  0  0  0
 62 63  1  0  0  0  0
 65 66  1  0  0  0  0
 67 68  1  0  0  0  0
 67 72  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 75  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
 75 76  1  0  0  0  0
 78 79  1  0  0  0  0
 78 83  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 80 86  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 84 86  1  0  0  0  0
 86 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336064

> <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(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C2(C)CO)C(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C60H96O28/c1-23-32(64)36(68)42(74)49(79-23)85-45-38(70)34(66)27(20-61)81-51(45)87-47-41(73)40(72)44(48(76)77)84-53(47)83-31-12-13-56(5)29(57(31,6)22-63)11-14-59(8)30(56)10-9-25-26-19-55(3,4)15-17-60(26,18-16-58(25,59)7)54(78)88-52-46(39(71)35(67)28(21-62)82-52)86-50-43(75)37(69)33(65)24(2)80-50/h9,23-24,26-47,49-53,61-75H,10-22H2,1-8H3,(H,76,77)

> <INCHI_KEY>
BHKRIROTIBILJW-UHFFFAOYNA-N

> <FORMULA>
C60H96O28

> <MOLECULAR_WEIGHT>
1265.4

> <EXACT_MASS>
1264.608812451

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_ATOM_COUNT>
184

> <JCHEM_AVERAGE_POLARIZABILITY>
129.55593270240848

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[8a-({[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-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>
-1.6232539280000013

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.908622962114473

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3178957721874656

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6855133093450507

> <JCHEM_POLAR_SURFACE_AREA>
450.1200000000001

> <JCHEM_REFRACTIVITY>
294.2636

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-{[8a-({[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-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       3.334   6.785   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.344   5.245   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.017   4.465   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.678   5.224   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.649   4.449   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.642   2.909   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.698   2.147   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.981   3.666   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.969   2.132   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.303   2.891   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.633   2.116   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.625   0.571   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.952  -0.209   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -7.292   0.553   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -7.302   2.096   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -8.639   2.853   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.971   2.075   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -11.309   2.835   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -8.609  -1.767   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -8.619  -0.225   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.958   0.535   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -11.288  -0.242   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -9.902  -2.606   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -11.273  -1.903   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -12.566  -2.745   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -13.937  -2.047   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -15.228  -2.886   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.711   0.609   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.619  -0.171   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.956   0.589   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.283  -0.191   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.287  -1.364   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.263  -1.374   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.791  -2.837   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.001   6.803   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.014   5.263   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.684   4.485   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.697   2.945   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.367   2.165   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.028   2.930   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.038   1.387   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.665   8.735   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.664   7.560   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.647   8.754   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.034   2.183   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.024   3.723   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.315   4.562   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       8.691   3.861   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       8.768   2.329   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      10.143   1.628   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.220   0.091   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       9.900   6.241   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       9.984   4.701   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      11.352   4.003   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      12.646   4.845   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -10.020   5.094   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -8.652   4.393   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -7.359   5.232   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -8.449  -4.842   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -9.820  -4.144   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -11.113  -4.983   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -12.484  -4.285   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0     -13.775  -5.122   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -11.031  -6.520   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      11.435   2.468   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      12.805   1.767   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -8.367  -6.379   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -9.661  -7.219   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      -9.579  -8.759   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0     -10.870  -9.595   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      -5.703  -6.241   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      -6.996  -7.080   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -6.915  -8.617   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      -5.544  -9.318   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      -8.208  -9.457   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      -8.126 -10.997   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      11.596  -0.609   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      11.193   7.080   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      12.564   6.377   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      13.855   7.219   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      15.228   6.520   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0       9.741   9.318   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      11.111   8.615   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      12.405   9.454   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      12.325  10.997   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      13.778   8.756   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      15.064   9.595   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0       1.468   0.812   0.000  0.00  0.00           C+0
CONECT    1    2   43                                                       
CONECT    2    1    3   37                                                  
CONECT    3    2    4   40                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6   28   40   88                                             
CONECT    8    9                                                            
CONECT    9    6    8   10   30                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   31                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   57                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17                                                            
CONECT   19   20   23                                                       
CONECT   20   14   19   21                                                  
CONECT   21   17   20   22                                                  
CONECT   22   21                                                            
CONECT   23   19   24   60                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   62                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28    7   29                                                       
CONECT   29   28   30                                                       
CONECT   30    9   29   31                                                  
CONECT   31   12   30   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33                                                            
CONECT   35   36   43                                                       
CONECT   36   35   37                                                       
CONECT   37    2   36   38   46                                             
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40    3    7   39   41                                             
CONECT   41   40                                                            
CONECT   42   43                                                            
CONECT   43    1   35   42   44                                             
CONECT   44   43                                                            
CONECT   45   46                                                            
CONECT   46   37   45   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   65                                                  
CONECT   51   50   77                                                       
CONECT   52   53   78                                                       
CONECT   53   48   52   54                                                  
CONECT   54   53   55   65                                                  
CONECT   55   54                                                            
CONECT   56   57                                                            
CONECT   57   16   56   58                                                  
CONECT   58   57                                                            
CONECT   59   60   67                                                       
CONECT   60   23   59   61                                                  
CONECT   61   60   62   64                                                  
CONECT   62   25   61   63                                                  
CONECT   63   62                                                            
CONECT   64   61                                                            
CONECT   65   50   54   66                                                  
CONECT   66   65                                                            
CONECT   67   59   68   72                                                  
CONECT   68   67   69                                                       
CONECT   69   68   70   75                                                  
CONECT   70   69                                                            
CONECT   71   72                                                            
CONECT   72   67   71   73                                                  
CONECT   73   72   74   75                                                  
CONECT   74   73                                                            
CONECT   75   69   73   76                                                  
CONECT   76   75                                                            
CONECT   77   51                                                            
CONECT   78   52   79   83                                                  
CONECT   79   78   80                                                       
CONECT   80   79   81   86                                                  
CONECT   81   80                                                            
CONECT   82   83                                                            
CONECT   83   78   82   84                                                  
CONECT   84   83   85   86                                                  
CONECT   85   84                                                            
CONECT   86   80   84   87                                                  
CONECT   87   86                                                            
CONECT   88    7                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  194    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₀H₉₆O₂₈

Average Mass

1265.4000 Da

Monoisotopic Mass

1264.60881 Da

IUPAC Name

6-{[8a-({[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-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-({[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-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(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C2(C)CO)C(O)=O)C(O)C(O)C1O

InChI Identifier

InChI=1/C60H96O28/c1-23-32(64)36(68)42(74)49(79-23)85-45-38(70)34(66)27(20-61)81-51(45)87-47-41(73)40(72)44(48(76)77)84-53(47)83-31-12-13-56(5)29(57(31,6)22-63)11-14-59(8)30(56)10-9-25-26-19-55(3,4)15-17-60(26,18-16-58(25,59)7)54(78)88-52-46(39(71)35(67)28(21-62)82-52)86-50-43(75)37(69)33(65)24(2)80-50/h9,23-24,26-47,49-53,61-75H,10-22H2,1-8H3,(H,76,77)

InChI Key

BHKRIROTIBILJW-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	-1.6	ChemAxon
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	27	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	450.12 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	294.26 m³·mol⁻¹	ChemAxon
Polarizability	129.56 Å³	ChemAxon
Number of Rings	10	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

Yoshikawa M, Murakami T, Komatsu H, Matsuda H: Medicinal foodstuffs. XII. Saponin constituents with adjuvant activity from hyacinth bean, the seeds of Dolichos lablab L. (1): Structures of lablabosides A, B, and C. Chem Pharm Bull (Tokyo). 1998 May;46(5):812-6. doi: 10.1248/cpb.46.812. [PubMed:9621416 ]

Showing NP-Card for Lablaboside C (NP0336064)

MOL for NP0336064 (Lablaboside C)

3D MOL for NP0336064 (Lablaboside C)

3D SDF for NP0336064 (Lablaboside C)

3D-SDF for NP0336064 (Lablaboside C)

PDB for NP0336064 (Lablaboside C)

3D PDB for NP0336064 (Lablaboside C)

SMILES for NP0336064 (Lablaboside C)

INCHI for NP0336064 (Lablaboside C)

Structure for NP0336064 (Lablaboside C)

3D Structure for NP0336064 (Lablaboside C)