NP-MRD: Showing NP-Card for pallambin D (NP0041440)

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Record Information

Version

2.0

Created at

2021-06-20 23:21:19 UTC

Updated at

2021-06-30 00:15:57 UTC

NP-MRD ID

NP0041440

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pallambin D

Provided By

JEOL Database JEOL Logo

Description

Pallambin D belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. pallambin D is found in Pallavicinia ambigua. pallambin D was first documented in 2012 (Wang, L.-N., et al.). Based on a literature review a small amount of articles have been published on Pallambin D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101213D          

 45 48  0  0  0  0            999 V2000
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    1.9995   -0.2328    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2728   -3.2825    0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2826   -2.2010   -1.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0546   -1.1221   -2.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306212101213D          

 45 48  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0041440

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C([H])[C@]1([H])[C@@]2(C([H])=C([H])C(=O)[C@@]1(C([H])([H])[H])[C@@]1(O[C@]3([H])\C(=C(\[H])C([H])([H])[H])C(=O)O[C@]3([H])[C@]21[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O4/c1-6-10-13-14(22-16(10)21)15-17(3)9-8-12(20)18(4,11(17)7-2)19(15,5)23-13/h6-9,11,13-15H,2H2,1,3-5H3/b10-6+/t11-,13-,14+,15-,17+,18+,19-/m1/s1

> <INCHI_KEY>
GZIJJRCTNVDSSI-MZQSRYRPSA-N

> <FORMULA>
C19H22O4

> <MOLECULAR_WEIGHT>
314.381

> <EXACT_MASS>
314.151809188

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
33.35366571701566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,3R,6E,7R,9R,10R,14R)-14-ethenyl-6-ethylidene-1,9,10-trimethyl-4,8-dioxatetracyclo[8.3.1.0^{2,9}.0^{3,7}]tetradec-12-ene-5,11-dione

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
3.197453808333332

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2002399948875775

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
86.75239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R,6E,7R,9R,10R,14R)-14-ethenyl-6-ethylidene-1,9,10-trimethyl-4,8-dioxatetracyclo[8.3.1.0^{2,9}.0^{3,7}]tetradec-12-ene-5,11-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
    2.9146    0.1307    1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9995   -0.2328    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339   -0.7779    0.5678 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2930   -2.2046    0.0345 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2728   -3.2825    0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2826   -2.2010   -1.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0546   -1.1221   -2.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4984    0.0984   -1.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236    1.0864   -2.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5946    0.0131    0.0413 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6855    1.4152    0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799   -0.9289    0.4417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0210   -0.8232   -0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2406   -0.6310    1.7771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133   -1.8673    2.4390 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1649   -1.7575    3.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971   -1.3390    4.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2956   -0.8205    4.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7807   -2.2481    4.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   -2.2088    5.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818   -2.7586    2.8221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4877   -2.8453    1.9227 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1873   -2.3742    0.4973 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8813    0.5178    0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7276    0.0543    2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2605   -0.1284   -0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5827   -0.7897    1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472   -4.2837    0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2093   -3.2472   -0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5554   -3.1681    1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5608   -3.1155   -2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0574   -1.0935   -3.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235    2.0594    0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6216    1.3898    1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300    1.8997    0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429   -1.4334   -0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3906    0.2079   -0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339   -1.1515   -1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5410   -2.1834    2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4479   -1.3459    5.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6822   -0.7849    3.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3358    0.1934    5.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9589   -1.4568    5.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8412   -3.8827    1.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343   -3.0267   -0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 16 17  2  0
 14 12  1  0
 17 40  1  0
 23 22  1  0
 17 18  1  0
 23 12  1  0
 10  8  1  0
 19 16  1  0
  8  7  1  0
 16 15  1  0
  8  9  2  0
 22 15  1  0
 10 11  1  1
 12 13  1  6
 22 21  1  0
 23 45  1  6
 12 10  1  0
 22 44  1  6
 10  3  1  0
 15 39  1  1
  3  4  1  0
  4  5  1  6
  4 23  1  0
  7  6  2  0
  6  4  1  0
 21 19  1  0
  3  2  1  0
 19 20  2  0
  2  1  2  3
  3 27  1  1
 18 41  1  0
 18 42  1  0
 18 43  1  0
  7 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
  5 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  2 26  1  0
  1 24  1  0
  1 25  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       2.915   0.131   1.113  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.000  -0.233   0.205  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.634  -0.778   0.568  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.293  -2.205   0.035  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.273  -3.283   0.504  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.283  -2.201  -1.499  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.055  -1.122  -2.220  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.498   0.098  -1.492  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.824   1.086  -2.145  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.595   0.013   0.041  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.686   1.415   0.647  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.780  -0.929   0.442  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.021  -0.823  -0.456  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.241  -0.631   1.777  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.513  -1.867   2.439  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.165  -1.758   3.868  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.897  -1.339   4.912  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.296  -0.821   4.839  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.781  -2.248   4.020  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.101  -2.209   5.028  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.382  -2.759   2.822  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.488  -2.845   1.923  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.187  -2.374   0.497  0.00  0.00           C+0
HETATM   24  H   UNK     0       3.881   0.518   0.805  0.00  0.00           H+0
HETATM   25  H   UNK     0       2.728   0.054   2.181  0.00  0.00           H+0
HETATM   26  H   UNK     0       2.260  -0.128  -0.846  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.583  -0.790   1.665  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.847  -4.284   0.372  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.209  -3.247  -0.067  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.555  -3.168   1.553  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.561  -3.115  -2.020  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.057  -1.093  -3.302  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.124   2.059   0.284  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.622   1.390   1.740  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.630   1.900   0.376  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.843  -1.433  -0.064  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.391   0.208  -0.480  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.834  -1.151  -1.481  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.541  -2.183   2.237  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.448  -1.346   5.905  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.682  -0.785   3.817  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.336   0.193   5.249  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.959  -1.457   5.433  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.841  -3.883   1.937  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.734  -3.027  -0.197  0.00  0.00           H+0
CONECT    1    2   24   25                                                  
CONECT    2    3    1   26                                                  
CONECT    3   10    4    2   27                                             
CONECT    4    3    5   23    6                                             
CONECT    5    4   28   29   30                                             
CONECT    6    7    4   31                                                  
CONECT    7    8    6   32                                                  
CONECT    8   10    7    9                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12    3                                             
CONECT   11   10   33   34   35                                             
CONECT   12   14   23   13   10                                             
CONECT   13   12   36   37   38                                             
CONECT   14   15   12                                                       
CONECT   15   14   16   22   39                                             
CONECT   16   17   19   15                                                  
CONECT   17   16   40   18                                                  
CONECT   18   17   41   42   43                                             
CONECT   19   16   21   20                                                  
CONECT   20   19                                                            
CONECT   21   22   19                                                       
CONECT   22   23   15   21   44                                             
CONECT   23   22   12   45    4                                             
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    2                                                            
CONECT   27    3                                                            
CONECT   28    5                                                            
CONECT   29    5                                                            
CONECT   30    5                                                            
CONECT   31    6                                                            
CONECT   32    7                                                            
CONECT   33   11                                                            
CONECT   34   11                                                            
CONECT   35   11                                                            
CONECT   36   13                                                            
CONECT   37   13                                                            
CONECT   38   13                                                            
CONECT   39   15                                                            
CONECT   40   17                                                            
CONECT   41   18                                                            
CONECT   42   18                                                            
CONECT   43   18                                                            
CONECT   44   22                                                            
CONECT   45   23                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

RDKit          3D

45 48  0  0  0  0  0  0  0  0999 V2000
    2.9146    0.1307    1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9995   -0.2328    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339   -0.7779    0.5678 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2930   -2.2046    0.0345 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2728   -3.2825    0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2826   -2.2010   -1.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0546   -1.1221   -2.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4984    0.0984   -1.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236    1.0864   -2.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5946    0.0131    0.0413 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6855    1.4152    0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799   -0.9289    0.4417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0210   -0.8232   -0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2406   -0.6310    1.7771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133   -1.8673    2.4390 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1649   -1.7575    3.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971   -1.3390    4.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2956   -0.8205    4.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7807   -2.2481    4.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   -2.2088    5.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818   -2.7586    2.8221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4877   -2.8453    1.9227 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1873   -2.3742    0.4973 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8813    0.5178    0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7276    0.0543    2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2605   -0.1284   -0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5827   -0.7897    1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472   -4.2837    0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2093   -3.2472   -0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5554   -3.1681    1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5608   -3.1155   -2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0574   -1.0935   -3.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235    2.0594    0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6216    1.3898    1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300    1.8997    0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429   -1.4334   -0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3906    0.2079   -0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339   -1.1515   -1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5410   -2.1834    2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4479   -1.3459    5.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6822   -0.7849    3.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3358    0.1934    5.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9589   -1.4568    5.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8412   -3.8827    1.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343   -3.0267   -0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 16 17  2  0
 14 12  1  0
 17 40  1  0
 23 22  1  0
 17 18  1  0
 23 12  1  0
 10  8  1  0
 19 16  1  0
  8  7  1  0
 16 15  1  0
  8  9  2  0
 22 15  1  0
 10 11  1  1
 12 13  1  6
 22 21  1  0
 23 45  1  6
 12 10  1  0
 22 44  1  6
 10  3  1  0
 15 39  1  1
  3  4  1  0
  4  5  1  6
  4 23  1  0
  7  6  2  0
  6  4  1  0
 21 19  1  0
  3  2  1  0
 19 20  2  0
  2  1  2  3
  3 27  1  1
 18 41  1  0
 18 42  1  0
 18 43  1  0
  7 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
  5 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  2 26  1  0
  1 24  1  0
  1 25  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₂O₄

Average Mass

314.3810 Da

Monoisotopic Mass

314.15181 Da

IUPAC Name

(1S,2S,3R,6E,7R,9R,10R,14R)-14-ethenyl-6-ethylidene-1,9,10-trimethyl-4,8-dioxatetracyclo[8.3.1.0^{2,9}.0^{3,7}]tetradec-12-ene-5,11-dione

Traditional Name

(1S,2S,3R,6E,7R,9R,10R,14R)-14-ethenyl-6-ethylidene-1,9,10-trimethyl-4,8-dioxatetracyclo[8.3.1.0^{2,9}.0^{3,7}]tetradec-12-ene-5,11-dione

CAS Registry Number

Not Available

SMILES

[H]C([H])=C([H])[C@]1([H])[C@@]2(C([H])=C([H])C(=O)[C@@]1(C([H])([H])[H])[C@@]1(O[C@]3([H])\C(=C(\[H])C([H])([H])[H])C(=O)O[C@]3([H])[C@]21[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C19H22O4/c1-6-10-13-14(22-16(10)21)15-17(3)9-8-12(20)18(4,11(17)7-2)19(15,5)23-13/h6-9,11,13-15H,2H2,1,3-5H3/b10-6+/t11-,13-,14+,15-,17+,18+,19-/m1/s1

InChI Key

GZIJJRCTNVDSSI-MZQSRYRPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Pallavicinia ambigua	JEOL database	Wang, L.-N., et al, Org. Lett. 14, 1102 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furofurans

Sub Class

Not Available

Direct Parent

Furofurans

Alternative Parents

Substituents

Furofuran
Cyclohexenone
Gamma butyrolactone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Oxolane
Carboxylic acid ester
Ketone
Lactone
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Monocarboxylic acid or derivatives
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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	3.09	ALOGPS
logP	3.2	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	86.75 m³·mol⁻¹	ChemAxon
Polarizability	33.35 Å³	ChemAxon
Number of Rings	4	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

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

57326617

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang, L.-N., et al. (2012). Wang, L.-N., et al, Org. Lett. 14, 1102 (2012). Org. Lett..

Showing NP-Card for pallambin D (NP0041440)

MOL for NP0041440 (pallambin D)

3D MOL for NP0041440 (pallambin D)

3D SDF for NP0041440 (pallambin D)

3D-SDF for NP0041440 (pallambin D)

PDB for NP0041440 (pallambin D)

3D PDB for NP0041440 (pallambin D)

SMILES for NP0041440 (pallambin D)

INCHI for NP0041440 (pallambin D)

Structure for NP0041440 (pallambin D)

3D Structure for NP0041440 (pallambin D)