Np mrd loader

Showing NP-Card for Atractyligenin 2-glucuronide (NP0334470)

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Record Information
Version2.0
Created at2024-09-09 23:49:11 UTC
Updated at2024-09-09 23:49:12 UTC
NP-MRD IDNP0334470
Secondary Accession NumbersNone
Natural Product Identification
Common NameAtractyligenin 2-glucuronide
DescriptionNULL
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334470 (Atractyligenin 2-glucuronide)


  Mrv2104 05252302212D          

 46 50  0  0  1  0            999 V2000
    0.0008    0.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4154    1.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8409    2.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6729    2.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4102   -0.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5907   -0.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3011    0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7785    1.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2244    1.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195    0.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2384    1.7343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0339    1.6124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7587    0.2102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9491    0.3691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8622    1.3119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7378    2.5378    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0050    1.7573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9283    2.6967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4626    1.1356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4169    0.3389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0258   -0.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7297    0.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3859    2.0751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6820    1.1497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2502    0.6769    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2802    3.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6611    3.4773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397   -0.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834   -1.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8354   -0.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1873   -0.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5393    0.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5763    2.2340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6530    1.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 23 35  1  0  0  0  0
M  END
Download

3D MOL for NP0334470 (Atractyligenin 2-glucuronide)

Download
3D SDF for NP0334470 (Atractyligenin 2-glucuronide)

  Mrv2104 05252302212D          

 46 50  0  0  1  0            999 V2000
    0.0008    0.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4154    1.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8409    2.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6729    2.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4102   -0.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5907   -0.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3011    0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7785    1.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2244    1.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195    0.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2384    1.7343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0339    1.6124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7587    0.2102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9491    0.3691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8622    1.3119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7378    2.5378    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0050    1.7573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.4626    1.1356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4169    0.3389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0258   -0.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7297    0.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3859    2.0751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6820    1.1497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2502    0.6769    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2802    3.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8145    1.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6611    3.4773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397   -0.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834   -1.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8354   -0.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1873   -0.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5393    0.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5763    2.2340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6530    1.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2202   -0.4101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4707    3.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5474    2.3789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1954    1.9162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9202    0.5140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0474   -0.1932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1187    2.8556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0334470

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@]3(CC[C@]4([H])[C@@]([H])(C[C@]([H])(C[C@]4(C)[C@]3([H])CC1)O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C(O)=O)[C@@]([H])(O)C2=C

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O10/c1-10-11-3-4-15-24(2)9-12(34-23-18(28)16(26)17(27)19(35-23)22(32)33)7-13(21(30)31)14(24)5-6-25(15,8-11)20(10)29/h11-20,23,26-29H,1,3-9H2,2H3,(H,30,31)(H,32,33)/t11-,12-,13-,14-,15+,16+,17+,18-,19+,20+,23-,24+,25+/m1/s1

> <INCHI_KEY>
OYOQJMWAEWJXTA-FWJZNADZSA-N

> <FORMULA>
C25H36O10

> <MOLECULAR_WEIGHT>
496.553

> <EXACT_MASS>
496.230847359

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
25.34170260590293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1S,4R,5R,7R,9S,10S,13R,15S)-5-carboxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecan-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
0.3396332206666669

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.258908097792475

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.269749607625734

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7379769973854554

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
118.17429999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1S,4R,5R,7R,9S,10S,13R,15S)-5-carboxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecan-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334470 (Atractyligenin 2-glucuronide)
Download
PDB for NP0334470 (Atractyligenin 2-glucuronide)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0       0.001   1.634   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.375   3.603   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.436   4.402   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.989   4.032   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.366  -0.488   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.836  -0.196   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.895   1.553   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.320   2.290   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.885   3.306   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.530   1.824   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.312   3.237   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.397   3.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.883   0.392   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.372   0.689   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.343   2.449   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.444   4.737   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.943   3.280   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.933   5.034   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.930   2.120   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.645   0.633   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.382  -1.065   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.429   0.663   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.920   3.874   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.873   2.146   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.200   1.264   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      15.456   5.898   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      16.454   2.984   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      12.434   6.491   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.314  -0.871   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.369  -2.225   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      10.893  -1.361   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      13.416  -0.498   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      15.940   0.366   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      10.409   4.170   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      12.419   2.416   0.000  0.00  0.00           O+0
HETATM   36  H   UNK     0       1.073   4.153   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      10.908   2.713   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      10.394   0.096   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       7.878  -0.766   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.804   0.980   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      13.945   6.194   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      15.955   4.441   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      13.431   3.577   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      12.918   0.959   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.822  -0.361   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      11.422   5.331   0.000  0.00  0.00           H+0
CONECT    1   10                                                            
CONECT    2   24                                                            
CONECT    3    4   11                                                       
CONECT    4    3   15                                                       
CONECT    5    6   14                                                       
CONECT    6    5   25                                                       
CONECT    7   12   13                                                       
CONECT    8   11   25                                                       
CONECT    9   12   24                                                       
CONECT   10    1   11   20                                                  
CONECT   11    3    8   10   36                                             
CONECT   12    7    9   37   34                                             
CONECT   13    7   38   14   21                                             
CONECT   14    5   13   39   24                                             
CONECT   15    4   40   24   25                                             
CONECT   16   41   17   18   26                                             
CONECT   17   16   42   19   27                                             
CONECT   18   16   43   23   28                                             
CONECT   19   17   44   22   35                                             
CONECT   20   10   45   25   29                                             
CONECT   21   13   30   31                                                  
CONECT   22   19   32   33                                                  
CONECT   23   18   46   34   35                                             
CONECT   24    2    9   14   15                                             
CONECT   25    6    8   15   20                                             
CONECT   26   16                                                            
CONECT   27   17                                                            
CONECT   28   18                                                            
CONECT   29   20                                                            
CONECT   30   21                                                            
CONECT   31   21                                                            
CONECT   32   22                                                            
CONECT   33   22                                                            
CONECT   34   12   23                                                       
CONECT   35   19   23                                                       
CONECT   36   11                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   14                                                            
CONECT   40   15                                                            
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   18                                                            
CONECT   44   19                                                            
CONECT   45   20                                                            
CONECT   46   23                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

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3D PDB for NP0334470 (Atractyligenin 2-glucuronide)
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SMILES for NP0334470 (Atractyligenin 2-glucuronide)
[H][C@]12C[C@]3(CC[C@]4([H])[C@@]([H])(C[C@]([H])(C[C@]4(C)[C@]3([H])CC1)O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C(O)=O)[C@@]([H])(O)C2=C
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INCHI for NP0334470 (Atractyligenin 2-glucuronide)
InChI=1S/C25H36O10/c1-10-11-3-4-15-24(2)9-12(34-23-18(28)16(26)17(27)19(35-23)22(32)33)7-13(21(30)31)14(24)5-6-25(15,8-11)20(10)29/h11-20,23,26-29H,1,3-9H2,2H3,(H,30,31)(H,32,33)/t11-,12-,13-,14-,15+,16+,17+,18-,19+,20+,23-,24+,25+/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC25H36O10
Average Mass496.5530 Da
Monoisotopic Mass496.23085 Da
IUPAC Name(2S,3S,4S,5R,6R)-6-{[(1S,4R,5R,7R,9S,10S,13R,15S)-5-carboxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecan-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Traditional Name(2S,3S,4S,5R,6R)-6-{[(1S,4R,5R,7R,9S,10S,13R,15S)-5-carboxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecan-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H][C@]12C[C@]3(CC[C@]4([H])[C@@]([H])(C[C@]([H])(C[C@]4(C)[C@]3([H])CC1)O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C(O)=O)[C@@]([H])(O)C2=C
InChI Identifier
InChI=1S/C25H36O10/c1-10-11-3-4-15-24(2)9-12(34-23-18(28)16(26)17(27)19(35-23)22(32)33)7-13(21(30)31)14(24)5-6-25(15,8-11)20(10)29/h11-20,23,26-29H,1,3-9H2,2H3,(H,30,31)(H,32,33)/t11-,12-,13-,14-,15+,16+,17+,18-,19+,20+,23-,24+,25+/m1/s1
InChI KeyOYOQJMWAEWJXTA-FWJZNADZSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTerpene glycosides  
Direct ParentDiterpene glycosides  
Alternative Parents
Substituents
  • Diterpene glycoside
    • 

  • Kaurane diterpenoid
    • 

  • Diterpenoid
    • 

  • Fatty acyl glycoside of mono- or disaccharide
    • 

  • Fatty acyl glycoside
    • 

  • O-glucuronide
    • 

  • 1-o-glucuronide
    • 

  • Glucuronic acid or derivatives
    • 

  • Alkyl glycoside
    • 

  • Short-chain hydroxy acid
    • 

  • Hydroxy fatty acid
    • 

  • Heterocyclic fatty acid
    • 

  • Branched fatty acid
    • 

  • Beta-hydroxy acid
    • 

  • Fatty acyl
    • 

  • Pyran
    • 

  • Oxane
    • 

  • Monosaccharide
    • 

  • Hydroxy acid
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.34ChemAxon
pKa (Strongest Acidic)3.27ChemAxon
pKa (Strongest Basic)-0.74ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area173.98 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity118.17 m³·mol⁻¹ChemAxon
Polarizability25.34 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available