NP-MRD: Showing NP-Card for haplotubine (NP0028725)

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Record Information

Version

1.0

Created at

2021-06-19 20:32:24 UTC

Updated at

2021-06-29 23:55:41 UTC

NP-MRD ID

NP0028725

Secondary Accession Numbers

None

Natural Product Identification

Common Name

haplotubine

Provided By

JEOL Database JEOL Logo

Description

haplotubine is found in Haplophyllum tuberculatum and Haplophyllum tuberculatum (Forssk.) Al Juss. . It was first documented in 2001 (Al-Rehaily, A. J., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122323D          

 59 61  0  0  0  0            999 V2000
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    3.7215    0.3691   -2.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4142   -0.9900   -4.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4817   -1.3216   -3.3850 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6575   -0.4866   -2.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893   -0.5302   -1.2261 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749    0.3857   -0.2827 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


  Mrv1652306192122323D          

 59 61  0  0  0  0            999 V2000
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    3.3871   -1.5696   -5.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8509    3.0082    2.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2731    2.9806    0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
 10  9  1  0  0  0  0
  2  1  1  0  0  0  0
  9  8  2  0  0  0  0
 11 12  1  0  0  0  0
 28 14  2  0  0  0  0
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  4  3  2  0  0  0  0
 14 15  1  0  0  0  0
  3 30  1  0  0  0  0
 15 16  1  0  0  0  0
  4  8  1  0  0  0  0
 16 17  1  0  0  0  0
 30 29  2  0  0  0  0
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 29 28  1  0  0  0  0
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 30 10  1  0  0  0  0
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  8  7  1  0  0  0  0
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  7  6  1  0  0  0  0
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  6  5  2  0  0  0  0
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  5  4  1  0  0  0  0
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 11 10  2  0  0  0  0
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 28 58  1  0  0  0  0
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  6 35  1  0  0  0  0
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  1 31  1  0  0  0  0
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 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028725

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C([H])([H])C([H])([H])C(=C(\[H])C([H])([H])OC1=C([H])C([H])=C2C(OC([H])([H])[H])=C3C([H])=C([H])OC3=NC2=C1OC([H])([H])[H])\C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H29NO6/c1-14(6-9-18(25)23(2,3)26)10-12-29-17-8-7-15-19(21(17)28-5)24-22-16(11-13-30-22)20(15)27-4/h7-8,10-11,13,18,25-26H,6,9,12H2,1-5H3/b14-10-/t18-/m0/s1

> <INCHI_KEY>
PTGOUHPHIRZGKO-BLSFAOBESA-N

> <FORMULA>
C23H29NO6

> <MOLECULAR_WEIGHT>
415.486

> <EXACT_MASS>
415.199487658

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
45.45847545809594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,6Z)-8-({4,8-dimethoxyfuro[2,3-b]quinolin-7-yl}oxy)-2,6-dimethyloct-6-ene-2,3-diol

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
3.064993684

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.321397485048585

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.842452032303715

> <JCHEM_PKA_STRONGEST_BASIC>
1.7520092253543187

> <JCHEM_POLAR_SURFACE_AREA>
94.18000000000002

> <JCHEM_REFRACTIVITY>
113.43100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6Z)-8-({4,8-dimethoxyfuro[2,3-b]quinolin-7-yl}oxy)-2,6-dimethyloct-6-ene-2,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 59 61  0  0  0  0  0  0  0  0999 V2000
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  3  2  1  0
 10  9  1  0
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 28 14  2  0
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  4  3  2  0
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 30 29  2  0
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 18 20  1  0
 14 11  1  0
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 30 10  1  0
 21 22  1  0
  8  7  1  0
 22 23  1  0
  7  6  1  0
 22 24  1  0
  6  5  2  0
 24 25  1  0
  5  4  1  0
 24 26  1  0
 11 10  2  0
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  6 35  1  0
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 26 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  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       6.322   1.566  -1.454  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.064   2.193  -1.711  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.038   1.283  -1.554  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.721   0.369  -2.567  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.200   0.045  -3.864  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.414  -0.990  -4.315  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.482  -1.322  -3.385  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.658  -0.487  -2.322  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.889  -0.530  -1.226  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.175   0.386  -0.283  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.399   0.428   0.883  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.341  -0.450   1.033  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.810  -1.658   1.636  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.615   1.385   1.885  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.845   1.409   3.019  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.321   2.217   2.803  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.253   1.982   3.958  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.512   1.497   3.909  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.314   1.294   5.166  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.213   1.109   2.622  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.960  -0.362   2.275  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.232  -0.740   0.810  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.367   0.042  -0.033  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.689  -0.549   0.303  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.729  -1.186   1.225  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.841  -1.123  -1.114  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.976   0.853   0.210  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.662   2.287   1.778  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.462   2.259   0.641  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.233   1.323  -0.395  0.00  0.00           C+0
HETATM   31  H   UNK     0       7.088   2.346  -1.446  0.00  0.00           H+0
HETATM   32  H   UNK     0       6.331   1.071  -0.476  0.00  0.00           H+0
HETATM   33  H   UNK     0       6.576   0.852  -2.244  0.00  0.00           H+0
HETATM   34  H   UNK     0       5.014   0.511  -4.401  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.387  -1.570  -5.228  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.564  -2.154   1.016  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.205  -1.471   2.640  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.045  -2.336   1.731  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.031   3.275   2.797  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.786   1.982   1.840  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.824   2.229   4.927  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.754   1.573   6.064  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.603   0.244   5.268  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.223   1.905   5.138  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.891   1.768   1.809  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.289   1.292   2.729  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.545  -1.006   2.943  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.909  -0.594   2.484  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.949  -1.792   0.676  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.443  -0.167   0.221  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.737  -1.076   0.808  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.533  -2.252   1.375  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.757  -0.691   2.201  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.854  -0.951  -1.496  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.642  -2.199  -1.134  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.164  -0.630  -1.819  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.184   1.234  -0.224  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.851   3.008   2.568  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.273   2.981   0.557  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    3    1                                                       
CONECT    3    2    4   30                                                  
CONECT    4    3    8    5                                                  
CONECT    5    6    4   34                                                  
CONECT    6    7    5   35                                                  
CONECT    7    8    6                                                       
CONECT    8    9    4    7                                                  
CONECT    9   10    8                                                       
CONECT   10    9   30   11                                                  
CONECT   11   12   14   10                                                  
CONECT   12   11   13                                                       
CONECT   13   12   36   37   38                                             
CONECT   14   28   15   11                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   39   40                                             
CONECT   17   16   18   41                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   42   43   44                                             
CONECT   20   18   21   45   46                                             
CONECT   21   20   22   47   48                                             
CONECT   22   21   23   24   49                                             
CONECT   23   22   50                                                       
CONECT   24   22   25   26   27                                             
CONECT   25   24   51   52   53                                             
CONECT   26   24   54   55   56                                             
CONECT   27   24   57                                                       
CONECT   28   14   29   58                                                  
CONECT   29   30   28   59                                                  
CONECT   30    3   29   10                                                  
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    5                                                            
CONECT   35    6                                                            
CONECT   36   13                                                            
CONECT   37   13                                                            
CONECT   38   13                                                            
CONECT   39   16                                                            
CONECT   40   16                                                            
CONECT   41   17                                                            
CONECT   42   19                                                            
CONECT   43   19                                                            
CONECT   44   19                                                            
CONECT   45   20                                                            
CONECT   46   20                                                            
CONECT   47   21                                                            
CONECT   48   21                                                            
CONECT   49   22                                                            
CONECT   50   23                                                            
CONECT   51   25                                                            
CONECT   52   25                                                            
CONECT   53   25                                                            
CONECT   54   26                                                            
CONECT   55   26                                                            
CONECT   56   26                                                            
CONECT   57   27                                                            
CONECT   58   28                                                            
CONECT   59   29                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  122    0
END

RDKit          3D

59 61  0  0  0  0  0  0  0  0999 V2000
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    3.2334    1.3228   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0883    2.3464   -1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3311    1.0714   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3871   -1.5696   -5.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2052   -1.4706    2.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8243    2.2293    4.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7539    1.5733    6.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6035    0.2435    5.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2227    1.9050    5.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8912    1.7675    1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5450   -1.0056    2.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9086   -0.5939    2.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9487   -1.7918    0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7366   -1.0757    0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5326   -2.2520    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7568   -0.6912    2.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6419   -2.1992   -1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1842    1.2344   -0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8509    3.0082    2.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2731    2.9806    0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
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  2  1  1  0
  9  8  2  0
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 28 14  2  0
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  4  3  2  0
 14 15  1  0
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  4  8  1  0
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 21 22  1  0
  8  7  1  0
 22 23  1  0
  7  6  1  0
 22 24  1  0
  6  5  2  0
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  5  4  1  0
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 11 10  2  0
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 28 58  1  0
 29 59  1  0
  6 35  1  0
  5 34  1  0
  1 31  1  0
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 27 57  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₉NO₆

Average Mass

415.4860 Da

Monoisotopic Mass

415.19949 Da

IUPAC Name

(3S,6Z)-8-({4,8-dimethoxyfuro[2,3-b]quinolin-7-yl}oxy)-2,6-dimethyloct-6-ene-2,3-diol

Traditional Name

(3S,6Z)-8-({4,8-dimethoxyfuro[2,3-b]quinolin-7-yl}oxy)-2,6-dimethyloct-6-ene-2,3-diol

CAS Registry Number

Not Available

SMILES

[H]O[C@@]([H])(C([H])([H])C([H])([H])C(=C(\[H])C([H])([H])OC1=C([H])C([H])=C2C(OC([H])([H])[H])=C3C([H])=C([H])OC3=NC2=C1OC([H])([H])[H])\C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C23H29NO6/c1-14(6-9-18(25)23(2,3)26)10-12-29-17-8-7-15-19(21(17)28-5)24-22-16(11-13-30-22)20(15)27-4/h7-8,10-11,13,18,25-26H,6,9,12H2,1-5H3/b14-10-/t18-/m0/s1

InChI Key

PTGOUHPHIRZGKO-BLSFAOBESA-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
Haplophyllum tuberculatum	JEOL database	Al-Rehaily, A. J., et al, Phytochemistry 57, 597 (2001)
Haplophyllum tuberculatum (Forssk.) Al Juss.	Plant	KNApSAcK

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	3.94	ALOGPS
logP	3.06	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	13.84	ChemAxon
pKa (Strongest Basic)	1.75	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	94.18 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	113.43 m³·mol⁻¹	ChemAxon
Polarizability	45.46 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Al-Rehaily, A. J., et al. (2001). Al-Rehaily, A. J., et al, Phytochemistry 57, 597 (2001). Phytochem..

Showing NP-Card for haplotubine (NP0028725)

MOL for NP0028725 (haplotubine)

3D MOL for NP0028725 (haplotubine)

3D SDF for NP0028725 (haplotubine)

3D-SDF for NP0028725 (haplotubine)

PDB for NP0028725 (haplotubine)

3D PDB for NP0028725 (haplotubine)

SMILES for NP0028725 (haplotubine)

INCHI for NP0028725 (haplotubine)

Structure for NP0028725 (haplotubine)

3D Structure for NP0028725 (haplotubine)