NP-MRD: Showing NP-Card for sorbalanin (NP0042120)

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Record Information

Version

2.0

Created at

2021-06-20 23:51:53 UTC

Updated at

2021-06-30 00:17:01 UTC

NP-MRD ID

NP0042120

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sorbalanin

Provided By

JEOL Database JEOL Logo

Description

sorbalanin is found in Sorbus lanata (D. Don.) Schauer. sorbalanin was first documented in 2013 (Uddin, G., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101513D          

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     RDKit          3D

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   -3.0795    0.9955   -4.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8086    2.4511   -6.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9997    4.1325   -6.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5789    4.4119   -4.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513    1.4554    2.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5795   -0.3045    4.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7107    1.0510    3.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375   -0.1325    2.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6911    0.1572    1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2673   -1.2999    3.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2322   -4.4667    4.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 25  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
 26 48  1  1  0  0  0
 13 16  1  0  0  0  0
  6 37  1  6  0  0  0
 17  8  1  0  0  0  0
 26 27  1  0  0  0  0
 25  9  1  0  0  0  0
 27 28  1  0  0  0  0
  8  7  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  2  1  1  0  0  0  0
 31 32  1  0  0  0  0
 17 16  2  0  0  0  0
  4  3  2  0  0  0  0
  6 26  1  0  0  0  0
  3 31  1  0  0  0  0
 16 24  1  0  0  0  0
 19 18  1  0  0  0  0
 18 17  1  0  0  0  0
  8  9  2  0  0  0  0
 31 30  2  0  0  0  0
 19 24  2  0  0  0  0
  6  7  1  0  0  0  0
 24 23  1  0  0  0  0
 30 29  1  0  0  0  0
 23 22  2  0  0  0  0
 29  5  2  0  0  0  0
 22 21  1  0  0  0  0
  6  5  1  0  0  0  0
 21 20  2  0  0  0  0
 20 19  1  0  0  0  0
  9 10  1  0  0  0  0
 13 14  1  0  0  0  0
 10 11  1  0  0  0  0
 14 15  1  0  0  0  0
  4 36  1  0  0  0  0
 30 53  1  0  0  0  0
 29 52  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
 32 54  1  0  0  0  0
 23 47  1  0  0  0  0
 22 46  1  0  0  0  0
 21 45  1  0  0  0  0
 20 44  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042120

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])[C@@]1([H])OC2=C(O[C@]1([H])C([H])([H])O[H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C1=C2OC2=C1C([H])=C([H])C([H])=C2[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H22O8/c1-27-16-10-12(8-9-14(16)26)19-17(11-25)31-24-22(29-3)20(28-2)18-13-6-4-5-7-15(13)30-21(18)23(24)32-19/h4-10,17,19,25-26H,11H2,1-3H3/t17-,19-/m1/s1

> <INCHI_KEY>
SGJYPKKJGHMZAM-IEBWSBKVSA-N

> <FORMULA>
C24H22O8

> <MOLECULAR_WEIGHT>
438.432

> <EXACT_MASS>
438.131467668

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
46.30442580019118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(4R,5R)-5-(hydroxymethyl)-8,9-dimethoxy-3,6,17-trioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),8,11(16),12,14-hexaen-4-yl]-2-methoxyphenol

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.041705749000001

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.561746846098298

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.908128874843761

> <JCHEM_PKA_STRONGEST_BASIC>
-2.905624438355253

> <JCHEM_POLAR_SURFACE_AREA>
99.75000000000001

> <JCHEM_REFRACTIVITY>
113.80000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(4R,5R)-5-(hydroxymethyl)-8,9-dimethoxy-3,6,17-trioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),8,11(16),12,14-hexaen-4-yl]-2-methoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 58  0  0  0  0  0  0  0  0999 V2000
    0.0809   -5.0467    3.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501   -4.5696    3.5889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5225   -3.3273    3.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6316   -2.5090    2.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0363   -1.2429    1.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382   -0.3534    1.1873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7195    0.2333    0.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024    1.2458   -0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0896    1.8725    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8041    2.8798   -0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8683    3.4733    0.0727 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913    2.8882   -0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    3.3427   -1.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977    4.3453   -2.4712 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6544    5.6182   -1.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3069    2.7217   -2.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576    1.7047   -1.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3891    1.2268   -2.5442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3930    1.9257   -3.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2946    1.7398   -4.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1298    2.5592   -5.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079    3.5102   -5.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2160    3.6738   -4.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3652    2.8612   -3.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5223    1.5167    1.3513 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5355    0.7576    2.0851 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2587    0.2259    3.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3160   -0.6633    2.9614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3523   -0.8129    2.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481   -1.6280    2.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8262   -2.8703    3.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7236   -3.6497    3.9737 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3277   -5.1715    2.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1425   -6.0311    3.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -4.3905    3.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918   -2.8247    2.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7679   -0.9736    0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1028    1.8066   -0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2744    3.1033   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9057    3.3328    0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    6.3875   -2.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275    5.7717   -0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5736    5.7396   -2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0795    0.9955   -4.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8086    2.4511   -6.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9997    4.1325   -6.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5789    4.4119   -4.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513    1.4554    2.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5795   -0.3045    4.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7107    1.0510    3.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375   -0.1325    2.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6911    0.1572    1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2673   -1.2999    3.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2322   -4.4667    4.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 25  1  0
 11 12  1  0
 10 13  2  0
 26 48  1  1
 13 16  1  0
  6 37  1  6
 17  8  1  0
 26 27  1  0
 25  9  1  0
 27 28  1  0
  8  7  1  0
  3  2  1  0
  5  4  1  0
  2  1  1  0
 31 32  1  0
 17 16  2  0
  4  3  2  0
  6 26  1  0
  3 31  1  0
 16 24  1  0
 19 18  1  0
 18 17  1  0
  8  9  2  0
 31 30  2  0
 19 24  2  0
  6  7  1  0
 24 23  1  0
 30 29  1  0
 23 22  2  0
 29  5  2  0
 22 21  1  0
  6  5  1  0
 21 20  2  0
 20 19  1  0
  9 10  1  0
 13 14  1  0
 10 11  1  0
 14 15  1  0
  4 36  1  0
 30 53  1  0
 29 52  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 27 49  1  0
 27 50  1  0
 28 51  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
 32 54  1  0
 23 47  1  0
 22 46  1  0
 21 45  1  0
 20 44  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       0.081  -5.047   3.426  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.250  -4.570   3.589  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.523  -3.327   3.076  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.632  -2.509   2.380  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.036  -1.243   1.910  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.038  -0.353   1.187  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.720   0.233   0.062  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.002   1.246  -0.518  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.090   1.873   0.096  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.804   2.880  -0.567  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.868   3.473   0.073  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.091   2.888  -0.375  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.400   3.343  -1.834  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.098   4.345  -2.471  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.654   5.618  -1.998  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.307   2.722  -2.470  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.358   1.705  -1.790  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.389   1.227  -2.544  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.393   1.926  -3.710  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.295   1.740  -4.756  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.130   2.559  -5.877  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.108   3.510  -5.932  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.216   3.674  -4.863  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.365   2.861  -3.722  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.522   1.517   1.351  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.536   0.758   2.085  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.259   0.226   3.327  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.316  -0.663   2.961  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.352  -0.813   2.152  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.248  -1.628   2.842  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.826  -2.870   3.295  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.724  -3.650   3.974  0.00  0.00           O+0
HETATM   33  H   UNK     0       0.328  -5.172   2.366  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.143  -6.031   3.900  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.800  -4.391   3.927  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.392  -2.825   2.197  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.768  -0.974   0.771  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.103   1.807  -0.199  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.274   3.103  -1.433  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.906   3.333   0.205  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.156   6.388  -2.593  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.928   5.772  -0.949  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.574   5.740  -2.132  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.079   0.996  -4.697  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.809   2.451  -6.721  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.000   4.133  -6.818  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.579   4.412  -4.917  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.251   1.455   2.404  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.580  -0.305   4.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.711   1.051   3.889  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.938  -0.133   2.427  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.691   0.157   1.793  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.267  -1.300   3.022  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.232  -4.467   4.187  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    3    1                                                       
CONECT    3    2    4   31                                                  
CONECT    4    5    3   36                                                  
CONECT    5    4   29    6                                                  
CONECT    6   37   26    7    5                                             
CONECT    7    8    6                                                       
CONECT    8   17    7    9                                                  
CONECT    9   25    8   10                                                  
CONECT   10   13    9   11                                                  
CONECT   11   12   10                                                       
CONECT   12   11   38   39   40                                             
CONECT   13   10   16   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   41   42   43                                             
CONECT   16   13   17   24                                                  
CONECT   17    8   16   18                                                  
CONECT   18   19   17                                                       
CONECT   19   18   24   20                                                  
CONECT   20   21   19   44                                                  
CONECT   21   22   20   45                                                  
CONECT   22   23   21   46                                                  
CONECT   23   24   22   47                                                  
CONECT   24   16   19   23                                                  
CONECT   25   26    9                                                       
CONECT   26   25   48   27    6                                             
CONECT   27   26   28   49   50                                             
CONECT   28   27   51                                                       
CONECT   29   30    5   52                                                  
CONECT   30   31   29   53                                                  
CONECT   31   32    3   30                                                  
CONECT   32   31   54                                                       
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    4                                                            
CONECT   37    6                                                            
CONECT   38   12                                                            
CONECT   39   12                                                            
CONECT   40   12                                                            
CONECT   41   15                                                            
CONECT   42   15                                                            
CONECT   43   15                                                            
CONECT   44   20                                                            
CONECT   45   21                                                            
CONECT   46   22                                                            
CONECT   47   23                                                            
CONECT   48   26                                                            
CONECT   49   27                                                            
CONECT   50   27                                                            
CONECT   51   28                                                            
CONECT   52   29                                                            
CONECT   53   30                                                            
CONECT   54   32                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

RDKit          3D

54 58  0  0  0  0  0  0  0  0999 V2000
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    0.5355    0.7576    2.0851 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2587    0.2259    3.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3160   -0.6633    2.9614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3523   -0.8129    2.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481   -1.6280    2.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8262   -2.8703    3.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7236   -3.6497    3.9737 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3277   -5.1715    2.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1028    1.8066   -0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2744    3.1033   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9057    3.3328    0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5736    5.7396   -2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8086    2.4511   -6.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9997    4.1325   -6.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5789    4.4119   -4.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513    1.4554    2.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5795   -0.3045    4.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7107    1.0510    3.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375   -0.1325    2.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6911    0.1572    1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2673   -1.2999    3.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5  4  1  0
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 31 32  1  0
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  4  3  2  0
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  3 31  1  0
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  8  9  2  0
 31 30  2  0
 19 24  2  0
  6  7  1  0
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 30 29  1  0
 23 22  2  0
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  6  5  1  0
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  9 10  1  0
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 29 52  1  0
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 27 49  1  0
 27 50  1  0
 28 51  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
 32 54  1  0
 23 47  1  0
 22 46  1  0
 21 45  1  0
 20 44  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₂O₈

Average Mass

438.4320 Da

Monoisotopic Mass

438.13147 Da

IUPAC Name

4-[(4R,5R)-5-(hydroxymethyl)-8,9-dimethoxy-3,6,17-trioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),8,11(16),12,14-hexaen-4-yl]-2-methoxyphenol

Traditional Name

4-[(4R,5R)-5-(hydroxymethyl)-8,9-dimethoxy-3,6,17-trioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),8,11(16),12,14-hexaen-4-yl]-2-methoxyphenol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])[C@@]1([H])OC2=C(O[C@]1([H])C([H])([H])O[H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C1=C2OC2=C1C([H])=C([H])C([H])=C2[H]

InChI Identifier

InChI=1S/C24H22O8/c1-27-16-10-12(8-9-14(16)26)19-17(11-25)31-24-22(29-3)20(28-2)18-13-6-4-5-7-15(13)30-21(18)23(24)32-19/h4-10,17,19,25-26H,11H2,1-3H3/t17-,19-/m1/s1

InChI Key

SGJYPKKJGHMZAM-IEBWSBKVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Sorbus lanata (D. Don.) Schauer	JEOL database	Uddin, G., et al, Phytochem. Lett. 6, 84 (2013)

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	3.37	ALOGPS
logP	3.04	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	9.91	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	99.75 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	113.8 m³·mol⁻¹	ChemAxon
Polarizability	46.3 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Uddin, G., et al. (2013). Uddin, G., et al, Phytochem. Lett. 6, 84 (2013) . Phytochem..

Showing NP-Card for sorbalanin (NP0042120)

MOL for NP0042120 (sorbalanin)

3D MOL for NP0042120 (sorbalanin)

3D SDF for NP0042120 (sorbalanin)

3D-SDF for NP0042120 (sorbalanin)

PDB for NP0042120 (sorbalanin)

3D PDB for NP0042120 (sorbalanin)

SMILES for NP0042120 (sorbalanin)

INCHI for NP0042120 (sorbalanin)

Structure for NP0042120 (sorbalanin)

3D Structure for NP0042120 (sorbalanin)