NP-MRD: Showing NP-Card for Notoginsenoside T2 (NP0335450)

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Record Information

Version

2.0

Created at

2024-09-11 01:40:07 UTC

Updated at

2024-09-11 01:40:08 UTC

NP-MRD ID

NP0335450

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Notoginsenoside T2

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262304122D          

 47 52  0  0  0  0            999 V2000
   -3.2440    0.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2440   -0.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300   -1.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173   -0.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173    0.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300    0.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033   -1.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907   -0.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907    0.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033    0.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205    0.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205    1.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907    1.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5808    1.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    1.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    2.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851    2.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8159    2.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8159    3.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    4.1953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6138    3.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1972    4.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9594    3.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4104    3.3547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907    2.7026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072   -0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8173    1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173   -1.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1133   -1.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9594   -1.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033   -1.8290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906   -2.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906   -3.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6919   -5.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4513   -3.7825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    5.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 23 24  1  0  0  0  0
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 35 36  1  0  0  0  0
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 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
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 39 46  1  0  0  0  0
 40 41  1  0  0  0  0
 40 45  1  0  0  0  0
 41 44  1  0  0  0  0
 42 43  1  0  0  0  0
M  END


  Mrv2104 05262304122D          

 47 52  0  0  0  0            999 V2000
   -3.2440    0.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2440   -0.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300   -1.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173   -0.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173    0.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300    0.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033   -1.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907   -0.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907    0.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033    0.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205    0.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205    1.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907    1.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033    1.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    0.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5808    1.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    1.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    2.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851    2.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8159    2.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8159    3.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    4.1953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6138    3.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1972    4.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1972    4.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9594    3.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4104    3.3547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907    2.7026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072   -0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907    1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173    1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173   -1.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1133   -1.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9594   -1.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033   -1.8290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906   -2.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906   -3.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234   -3.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7359   -3.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4513   -3.7825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    5.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
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 23 24  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 42  1  0  0  0  0
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 40 41  1  0  0  0  0
 40 45  1  0  0  0  0
 41 44  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335450

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(\C=C(/C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O)C1OC1(C)C

> <INCHI_IDENTIFIER>
InChI=1/C37H62O10/c1-18(14-21(44-9)31-34(4,5)47-31)19-10-13-36(7)26(19)20(39)15-24-35(6)12-11-25(40)33(2,3)30(35)22(16-37(24,36)8)45-32-29(43)28(42)27(41)23(17-38)46-32/h14,19-32,38-43H,10-13,15-17H2,1-9H3/b18-14+

> <INCHI_KEY>
UWWGFPDRXDYTKI-NBVRZTHBNA-N

> <FORMULA>
C37H62O10

> <MOLECULAR_WEIGHT>
666.893

> <EXACT_MASS>
666.434298196

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
75.28135523156624

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({1-[(2E)-4-(3,3-dimethyloxiran-2-yl)-4-methoxybut-2-en-2-yl]-7,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
2.1073602243333323

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.188126658752767

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.209174729361134

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4468232049115372

> <JCHEM_POLAR_SURFACE_AREA>
161.6

> <JCHEM_REFRACTIVITY>
175.20580000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-({1-[(2E)-4-(3,3-dimethyloxiran-2-yl)-4-methoxybut-2-en-2-yl]-7,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1H-cyclopenta[a]phenanthren-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <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      -6.055   0.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.055  -1.103   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.723  -1.873   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.392  -1.103   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.392   0.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.723   1.206   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.059  -1.873   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.729  -1.103   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.729   0.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.059   1.206   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.598   1.206   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.598   2.739   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.729   3.504   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.059   2.739   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.054   0.733   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.951   1.973   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.054   3.209   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.054   4.749   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.719   5.520   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.390   5.520   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.390   7.061   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.054   7.831   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.879   6.663   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.968   7.752   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.968   9.292   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.391   7.161   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.366   6.262   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.729   5.045   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.760  -0.327   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.729   1.978   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.392   1.978   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.952  -3.209   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.811  -2.962   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -7.391  -1.873   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -2.059  -3.414   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.289  -4.749   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.289  -6.290   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.044  -7.061   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.374  -6.290   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.374  -4.749   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.044  -3.982   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.044  -8.602   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.292  -9.372   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.044  -2.441   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       2.709  -3.979   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.709  -7.061   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.054   9.372   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   34                                                  
CONECT    3    2    4   32   33                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   31                                             
CONECT    6    1    5                                                       
CONECT    7    4    8   35                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   30                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   29                                             
CONECT   12   11   13   17                                                  
CONECT   13   12   14   28                                                  
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21   47                                                       
CONECT   23   21   24   27                                                  
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   23   24                                                       
CONECT   28   13                                                            
CONECT   29   11                                                            
CONECT   30    9                                                            
CONECT   31    5                                                            
CONECT   32    3                                                            
CONECT   33    3                                                            
CONECT   34    2                                                            
CONECT   35    7   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   42                                                  
CONECT   39   38   40   46                                                  
CONECT   40   39   41   45                                                  
CONECT   41   36   40   44                                                  
CONECT   42   38   43                                                       
CONECT   43   42                                                            
CONECT   44   41                                                            
CONECT   45   40                                                            
CONECT   46   39                                                            
CONECT   47   22                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₆₂O₁₀

Average Mass

666.8930 Da

Monoisotopic Mass

666.43430 Da

IUPAC Name

2-({1-[(2E)-4-(3,3-dimethyloxiran-2-yl)-4-methoxybut-2-en-2-yl]-7,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-({1-[(2E)-4-(3,3-dimethyloxiran-2-yl)-4-methoxybut-2-en-2-yl]-7,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1H-cyclopenta[a]phenanthren-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

COC(\C=C(/C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O)C1OC1(C)C

InChI Identifier

InChI=1/C37H62O10/c1-18(14-21(44-9)31-34(4,5)47-31)19-10-13-36(7)26(19)20(39)15-24-35(6)12-11-25(40)33(2,3)30(35)22(16-37(24,36)8)45-32-29(43)28(42)27(41)23(17-38)46-32/h14,19-32,38-43H,10-13,15-17H2,1-9H3/b18-14+

InChI Key

UWWGFPDRXDYTKI-NBVRZTHBNA-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	2.11	ChemAxon
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-0.45	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	161.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	175.21 m³·mol⁻¹	ChemAxon
Polarizability	75.28 Å³	ChemAxon
Number of Rings	6	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

Not Available

References

General References

Not Available

Showing NP-Card for Notoginsenoside T2 (NP0335450)

MOL for NP0335450 (Notoginsenoside T2)

3D MOL for NP0335450 (Notoginsenoside T2)

3D SDF for NP0335450 (Notoginsenoside T2)

3D-SDF for NP0335450 (Notoginsenoside T2)

PDB for NP0335450 (Notoginsenoside T2)

3D PDB for NP0335450 (Notoginsenoside T2)

SMILES for NP0335450 (Notoginsenoside T2)

INCHI for NP0335450 (Notoginsenoside T2)

Structure for NP0335450 (Notoginsenoside T2)

3D Structure for NP0335450 (Notoginsenoside T2)