NP-MRD: Showing NP-Card for teucrin H4 (NP0030564)

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Record Information

Version

2.0

Created at

2021-06-19 21:53:24 UTC

Updated at

2021-06-29 23:58:36 UTC

NP-MRD ID

NP0030564

Secondary Accession Numbers

None

Natural Product Identification

Common Name

teucrin H4

Provided By

JEOL Database JEOL Logo

Description

64756-05-4 Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. teucrin H4 is found in Teucrium and Teucrium kotschyanum. teucrin H4 was first documented in 2004 (Rodriguez, B., et al.). Based on a literature review very few articles have been published on 64756-05-4.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123533D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192123533D          

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M  END
> <DATABASE_ID>
NP0030564

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C2=C3[C@]([H])(OC2=O)C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]2(C(=O)O[C@]([H])(C4=C([H])OC([H])=C4[H])C2([H])[H])[C@@]3([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O6/c1-9-4-14-16-12(17(21)24-14)5-11(20)6-13(16)19(9)7-15(25-18(19)22)10-2-3-23-8-10/h2-3,8-9,11,13-15,20H,4-7H2,1H3/t9-,11+,13+,14-,15+,19-/m1/s1

> <INCHI_KEY>
XLQJYGFATWOSDL-VWMCHJKXSA-N

> <FORMULA>
C19H20O6

> <MOLECULAR_WEIGHT>
344.363

> <EXACT_MASS>
344.125988364

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.07303403879526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4'R,5S,6'R,8'S,10'R)-5-(furan-3-yl)-10'-hydroxy-6'-methyl-3'-oxaspiro[oxolane-3,7'-tricyclo[6.3.1.0^{4,12}]dodecan]-1'(12')-ene-2,2'-dione

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.639235655666667

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.16571494322897

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.215595546778637

> <JCHEM_PKA_STRONGEST_BASIC>
-2.731891510716286

> <JCHEM_POLAR_SURFACE_AREA>
85.97

> <JCHEM_REFRACTIVITY>
85.76820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4'R,5S,6'R,8'S,10'R)-5-(furan-3-yl)-10'-hydroxy-6'-methyl-3'-oxaspiro[oxolane-3,7'-tricyclo[6.3.1.0^{4,12}]dodecan]-1'(12')-ene-2,2'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 49  0  0  0  0  0  0  0  0999 V2000
    3.5420   -3.7699    0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481   -2.9361    1.7404 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4564   -3.8092    2.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1601   -3.4775    1.5452 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0145   -4.0920    2.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115   -3.1467    2.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1871   -3.3578    2.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4103   -1.8248    1.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1167   -2.0495    1.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9493   -1.0138    1.8102 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3392    0.3365    1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9653    0.6190    2.1886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4874    1.8657    1.7361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337   -0.4937    2.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510   -1.5185    1.1359 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4171   -0.5372    1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258    0.3029    0.0538 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7928    0.7672   -0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7002    0.1700   -1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8303    0.9522   -1.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6862    1.9915   -0.3869 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4524    1.8791    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8506   -0.5317   -0.9508 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105   -1.5183   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236   -2.2895   -1.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3885   -3.1879    0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9827   -4.1608   -0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9531   -4.6299    1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2557   -2.7376    2.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320   -3.6384    3.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6731   -4.8808    2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2350   -3.7550    0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958   -0.9184    2.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1277    0.3671    0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0423    1.1536    1.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7065    0.7404    3.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168    2.0357    2.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933   -0.4620    2.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6696   -0.2965    1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3302    0.0810    2.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3673   -1.0781    1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762    1.1795    0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424   -0.7192   -1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7722    0.9089   -1.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1934    2.6527    0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 14  8  1  0
 10 11  1  0
  9  8  2  0
  8  6  1  0
  6  5  1  0
 10  9  1  0
  6  7  2  0
 17 16  1  0
 24 25  2  0
 12 14  1  0
 10 33  1  1
 15 24  1  6
  2  1  1  0
 10 15  1  0
 17 18  1  0
 15 16  1  0
 18 22  2  0
  4  3  1  0
  3  2  1  0
  2 15  1  0
  4  9  1  0
 22 21  1  0
 21 20  1  0
 20 19  2  0
 19 18  1  0
  4  5  1  0
 24 23  1  0
  4 32  1  6
 23 17  1  0
 12 13  1  0
 17 42  1  1
 16 40  1  0
 16 41  1  0
 12 36  1  1
 14 38  1  0
 14 39  1  0
 11 34  1  0
 11 35  1  0
  3 30  1  0
  3 31  1  0
  2 29  1  1
  1 26  1  0
  1 27  1  0
  1 28  1  0
 22 45  1  0
 20 44  1  0
 19 43  1  0
 13 37  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       3.542  -3.770   0.811  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.648  -2.936   1.740  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.456  -3.809   2.257  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.160  -3.478   1.545  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.014  -4.092   2.064  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.011  -3.147   2.100  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.187  -3.358   2.332  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.410  -1.825   1.914  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.117  -2.050   1.732  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.949  -1.014   1.810  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.339   0.337   1.399  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.965   0.619   2.189  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.487   1.866   1.736  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.034  -0.494   2.058  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.251  -1.519   1.136  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.417  -0.537   1.316  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.426   0.303   0.054  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.793   0.767  -0.321  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.700   0.170  -1.245  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.830   0.952  -1.246  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.686   1.992  -0.387  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.452   1.879   0.166  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.851  -0.532  -0.951  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.111  -1.518  -0.380  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.424  -2.289  -1.031  0.00  0.00           O+0
HETATM   26  H   UNK     0       4.388  -3.188   0.434  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.983  -4.161  -0.045  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.953  -4.630   1.351  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.256  -2.738   2.636  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.332  -3.638   3.336  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.673  -4.881   2.169  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.235  -3.755   0.490  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.196  -0.918   2.880  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.128   0.367   0.322  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.042   1.154   1.596  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.707   0.740   3.248  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.317   2.036   2.217  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.693  -0.462   2.933  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.670  -0.297   1.186  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.330   0.081   2.217  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.367  -1.078   1.413  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.776   1.180   0.154  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.542  -0.719  -1.840  0.00  0.00           H+0
HETATM   44  H   UNK     0       7.772   0.909  -1.776  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.193   2.653   0.876  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    1    3   15   29                                             
CONECT    3    4    2   30   31                                             
CONECT    4    3    9    5   32                                             
CONECT    5    6    4                                                       
CONECT    6    8    5    7                                                  
CONECT    7    6                                                            
CONECT    8   14    9    6                                                  
CONECT    9    8   10    4                                                  
CONECT   10   11    9   33   15                                             
CONECT   11   12   10   34   35                                             
CONECT   12   11   14   13   36                                             
CONECT   13   12   37                                                       
CONECT   14    8   12   38   39                                             
CONECT   15   24   10   16    2                                             
CONECT   16   17   15   40   41                                             
CONECT   17   16   18   23   42                                             
CONECT   18   17   22   19                                                  
CONECT   19   20   18   43                                                  
CONECT   20   21   19   44                                                  
CONECT   21   22   20                                                       
CONECT   22   18   21   45                                                  
CONECT   23   24   17                                                       
CONECT   24   25   15   23                                                  
CONECT   25   24                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    2                                                            
CONECT   30    3                                                            
CONECT   31    3                                                            
CONECT   32    4                                                            
CONECT   33   10                                                            
CONECT   34   11                                                            
CONECT   35   11                                                            
CONECT   36   12                                                            
CONECT   37   13                                                            
CONECT   38   14                                                            
CONECT   39   14                                                            
CONECT   40   16                                                            
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   19                                                            
CONECT   44   20                                                            
CONECT   45   22                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

RDKit          3D

45 49  0  0  0  0  0  0  0  0999 V2000
    3.5420   -3.7699    0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481   -2.9361    1.7404 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4564   -3.8092    2.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1601   -3.4775    1.5452 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0145   -4.0920    2.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115   -3.1467    2.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1871   -3.3578    2.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4103   -1.8248    1.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1167   -2.0495    1.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9493   -1.0138    1.8102 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3392    0.3365    1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9653    0.6190    2.1886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4874    1.8657    1.7361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337   -0.4937    2.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510   -1.5185    1.1359 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4171   -0.5372    1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258    0.3029    0.0538 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7928    0.7672   -0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7002    0.1700   -1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8303    0.9522   -1.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6862    1.9915   -0.3869 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4524    1.8791    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8506   -0.5317   -0.9508 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105   -1.5183   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236   -2.2895   -1.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3885   -3.1879    0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9827   -4.1608   -0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9531   -4.6299    1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2557   -2.7376    2.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320   -3.6384    3.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6731   -4.8808    2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2350   -3.7550    0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958   -0.9184    2.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1277    0.3671    0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0423    1.1536    1.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7065    0.7404    3.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168    2.0357    2.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933   -0.4620    2.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6696   -0.2965    1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3302    0.0810    2.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3673   -1.0781    1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762    1.1795    0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424   -0.7192   -1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7722    0.9089   -1.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1934    2.6527    0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 14  8  1  0
 10 11  1  0
  9  8  2  0
  8  6  1  0
  6  5  1  0
 10  9  1  0
  6  7  2  0
 17 16  1  0
 24 25  2  0
 12 14  1  0
 10 33  1  1
 15 24  1  6
  2  1  1  0
 10 15  1  0
 17 18  1  0
 15 16  1  0
 18 22  2  0
  4  3  1  0
  3  2  1  0
  2 15  1  0
  4  9  1  0
 22 21  1  0
 21 20  1  0
 20 19  2  0
 19 18  1  0
  4  5  1  0
 24 23  1  0
  4 32  1  6
 23 17  1  0
 12 13  1  0
 17 42  1  1
 16 40  1  0
 16 41  1  0
 12 36  1  1
 14 38  1  0
 14 39  1  0
 11 34  1  0
 11 35  1  0
  3 30  1  0
  3 31  1  0
  2 29  1  1
  1 26  1  0
  1 27  1  0
  1 28  1  0
 22 45  1  0
 20 44  1  0
 19 43  1  0
 13 37  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₀O₆

Average Mass

344.3630 Da

Monoisotopic Mass

344.12599 Da

IUPAC Name

(3R,4'R,5S,6'R,8'S,10'R)-5-(furan-3-yl)-10'-hydroxy-6'-methyl-3'-oxaspiro[oxolane-3,7'-tricyclo[6.3.1.0^{4,12}]dodecan]-1'(12')-ene-2,2'-dione

Traditional Name

(3R,4'R,5S,6'R,8'S,10'R)-5-(furan-3-yl)-10'-hydroxy-6'-methyl-3'-oxaspiro[oxolane-3,7'-tricyclo[6.3.1.0^{4,12}]dodecan]-1'(12')-ene-2,2'-dione

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])C2=C3[C@]([H])(OC2=O)C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]2(C(=O)O[C@]([H])(C4=C([H])OC([H])=C4[H])C2([H])[H])[C@@]3([H])C1([H])[H]

InChI Identifier

InChI=1S/C19H20O6/c1-9-4-14-16-12(17(21)24-14)5-11(20)6-13(16)19(9)7-15(25-18(19)22)10-2-3-23-8-10/h2-3,8-9,11,13-15,20H,4-7H2,1H3/t9-,11+,13+,14-,15+,19-/m1/s1

InChI Key

XLQJYGFATWOSDL-VWMCHJKXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Teucrium	JEOL database	Rodriguez, B., et al, Magn. Reson. Chem. 42, 605 (2004)
Teucrium kotschyanum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Gamma butyrolactones

Direct Parent

Gamma butyrolactones

Alternative Parents

Substituents

2-furanone
Dicarboxylic acid or derivatives
Gamma butyrolactone
Heteroaromatic compound
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Oxolane
Furan
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	1.53	ALOGPS
logP	1.64	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	13.22	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	85.97 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	85.77 m³·mol⁻¹	ChemAxon
Polarizability	35.07 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10200433

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21585543

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rodriguez, B., et al. (2004). Rodriguez, B., et al, Magn. Reson. Chem. 42, 605 (2004). Mag. Reson. Chem..

Showing NP-Card for teucrin H4 (NP0030564)

MOL for NP0030564 (teucrin H4)

3D MOL for NP0030564 (teucrin H4)

3D SDF for NP0030564 (teucrin H4)

3D-SDF for NP0030564 (teucrin H4)

PDB for NP0030564 (teucrin H4)

3D PDB for NP0030564 (teucrin H4)

SMILES for NP0030564 (teucrin H4)

INCHI for NP0030564 (teucrin H4)

Structure for NP0030564 (teucrin H4)

3D Structure for NP0030564 (teucrin H4)