NP-MRD: Showing NP-Card for (+)-Buxmicrophylline H (NP0081336)

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Record Information

Version

2.0

Created at

2022-04-29 02:18:13 UTC

Updated at

2022-04-29 02:18:13 UTC

NP-MRD ID

NP0081336

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Buxmicrophylline H

Description

N-[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-yl]-4-hydroxy-3,5-dimethoxybenzene-1-carboximidic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (+)-Buxmicrophylline H is found in Buxus microphylla and Buxus nicrophylla. Based on a literature review very few articles have been published on N-[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-yl]-4-hydroxy-3,5-dimethoxybenzene-1-carboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292204182D          

 43 48  0  0  1  0            999 V2000
    4.0480    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    0.7029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2995    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1116    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3919    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8601    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2165    0.9666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4458    0.1741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7629   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2217   -0.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7228    1.6179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5401    1.5050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0464    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1975   -1.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2358    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  6  0  0  0
  7 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  6  0  0  0
  5 16  1  1  0  0  0
  4 17  1  6  0  0  0
  3 18  1  6  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 26 27  1  0  0  0  0
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 35 40  1  0  0  0  0
 34 41  1  0  0  0  0
 41 42  1  0  0  0  0
 21 43  1  1  0  0  0
  2 43  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652304292204182D          

 43 48  0  0  1  0            999 V2000
    4.0480    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    0.7029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2995    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1116    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3919    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8601    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2165    0.9666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4458    0.1741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7629   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2217   -0.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7228    1.6179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5401    1.5050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0464    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8509    0.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4119    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7518    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9139   -0.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0192   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752   -0.2182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9555    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4237    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8631   -0.3634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2513   -0.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248   -1.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799   -1.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192    0.1221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2677    1.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8248    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9172   -0.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4490    0.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687    1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3566    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005    1.7238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5126    1.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2611    0.1719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975   -1.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0096   -1.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2358    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  6  0  0  0
  7 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  6  0  0  0
  5 16  1  1  0  0  0
  4 17  1  6  0  0  0
  3 18  1  6  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 25 28  1  1  0  0  0
 24 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 35 40  1  0  0  0  0
 34 41  1  0  0  0  0
 41 42  1  0  0  0  0
 21 43  1  1  0  0  0
  2 43  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0081336

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(OC)=C1O)C(=O)N[C@H]1CC[C@]23C[C@]22CC[C@]4(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]4(C)[C@@H]2CC[C@H]3[C@]1(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C35H54N2O6/c1-20(37(5)6)28-22(39)17-33(4)26-10-9-25-31(2,19-38)27(11-12-34(25)18-35(26,34)14-13-32(28,33)3)36-30(41)21-15-23(42-7)29(40)24(16-21)43-8/h15-16,20,22,25-28,38-40H,9-14,17-19H2,1-8H3,(H,36,41)/t20-,22+,25-,26-,27-,28-,31-,32+,33-,34+,35-/m0/s1

> <INCHI_KEY>
DLMNMDWSPBXDSA-GACAOOTDSA-N

> <FORMULA>
C35H54N2O6

> <MOLECULAR_WEIGHT>
598.825

> <EXACT_MASS>
598.398187467

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
69.67458995776236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]-4-hydroxy-3,5-dimethoxybenzamide

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
2.048753379139146

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.565153618043663

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.375559445921464

> <JCHEM_PKA_STRONGEST_BASIC>
9.788003640851503

> <JCHEM_POLAR_SURFACE_AREA>
111.49000000000002

> <JCHEM_REFRACTIVITY>
167.10279999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]-4-hydroxy-3,5-dimethoxybenzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       7.556   2.761   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.033   1.312   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.026   0.135   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.542   0.406   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.065   1.854   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.072   3.032   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.604   1.804   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.032   0.325   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.757  -0.539   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      13.480  -0.198   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      12.549   3.020   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      14.075   2.809   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      15.020   4.025   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.655   1.383   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.969   4.447   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.737   3.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.173  -1.089   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.502  -1.314   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.986  -1.585   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.994  -0.407   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.517   1.041   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.524   2.218   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.008   1.947   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.485   0.499   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.478  -0.678   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.336  -1.712   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.660  -3.217   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.696  -2.203   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       0.969   0.228   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      -0.024   1.405   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.500   2.854   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.540   1.134   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.063  -0.314   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.579  -0.585   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.571   0.592   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.048   2.040   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.532   2.311   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.041   3.218   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.557   2.947   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.087   0.321   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -4.102  -2.034   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.618  -2.305   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.040   2.489   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   21   43                                             
CONECT    3    2    4   18                                                  
CONECT    4    3    5    9   17                                             
CONECT    5    4    6    7   16                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8                                                            
CONECT   11    7   12   15                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   11                                                            
CONECT   16    5                                                            
CONECT   17    4                                                            
CONECT   18    3   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20    2   22   43                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   20   26   28                                             
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25                                                            
CONECT   29   24   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   32                                                       
CONECT   38   36   39                                                       
CONECT   39   38                                                            
CONECT   40   35                                                            
CONECT   41   34   42                                                       
CONECT   42   41                                                            
CONECT   43   21    2                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

View in JSmol

Synonyms

Value	Source
N-[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(Dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0,.0,.0,]octadecan-6-yl]-4-hydroxy-3,5-dimethoxybenzene-1-carboximidate	Generator

Chemical Formula

C₃₅H₅₄N₂O₆

Average Mass

598.8250 Da

Monoisotopic Mass

598.39819 Da

IUPAC Name

N-[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]-4-hydroxy-3,5-dimethoxybenzamide

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1O)C(=O)N[C@H]1CC[C@]23C[C@]22CC[C@]4(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]4(C)[C@@H]2CC[C@H]3[C@]1(C)CO

InChI Identifier

InChI=1S/C35H54N2O6/c1-20(37(5)6)28-22(39)17-33(4)26-10-9-25-31(2,19-38)27(11-12-34(25)18-35(26,34)14-13-32(28,33)3)36-30(41)21-15-23(42-7)29(40)24(16-21)43-8/h15-16,20,22,25-28,38-40H,9-14,17-19H2,1-8H3,(H,36,41)/t20-,22+,25-,26-,27-,28-,31-,32+,33-,34+,35-/m0/s1

InChI Key

DLMNMDWSPBXDSA-GACAOOTDSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Buxus microphylla	LOTUS Database	35616633
Buxus nicrophylla	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
22-azasteroid
9(beta),19-cyclo-4,4-14(alpha)-trimethyl-5(alpha)-pregnane-skeleton
Steroidal alkaloid
Hydroxysteroid
16-alpha-hydroxysteroid
16-hydroxysteroid
Steroid
Azasteroid
Methoxyphenol
M-dimethoxybenzene
Dimethoxybenzene
Alkaloid or derivatives
Benzoic acid or derivatives
Benzamide
Methoxybenzene
Phenoxy compound
Phenol ether
Benzoyl
Anisole
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Cyclic alcohol
Secondary alcohol
Amino acid or derivatives
Secondary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Carboxamide group
Ether
Carboxylic acid derivative
Hydrocarbon derivative
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Amine
Primary alcohol
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	4.12	ALOGPS
logP	2.05	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	8.38	ChemAxon
pKa (Strongest Basic)	9.79	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	111.49 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	167.1 m³·mol⁻¹	ChemAxon
Polarizability	69.67 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

25242815

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Buxmicrophylline H (NP0081336)

MOL for NP0081336 ((+)-Buxmicrophylline H)

3D MOL for NP0081336 ((+)-Buxmicrophylline H)

3D SDF for NP0081336 ((+)-Buxmicrophylline H)

3D-SDF for NP0081336 ((+)-Buxmicrophylline H)

PDB for NP0081336 ((+)-Buxmicrophylline H)

3D PDB for NP0081336 ((+)-Buxmicrophylline H)

SMILES for NP0081336 ((+)-Buxmicrophylline H)

INCHI for NP0081336 ((+)-Buxmicrophylline H)

Structure for NP0081336 ((+)-Buxmicrophylline H)

3D Structure for NP0081336 ((+)-Buxmicrophylline H)