NP-MRD: Showing NP-Card for buddlenol D (NP0050052)

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Record Information

Version

2.0

Created at

2022-03-17 21:22:27 UTC

Updated at

2022-03-17 21:22:27 UTC

NP-MRD ID

NP0050052

Secondary Accession Numbers

None

Natural Product Identification

Common Name

buddlenol D

Description

buddlenol D is found in Tarenna attenuata. (5S,15R)-14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652308141918272D          

 42 46  0  0  0  0            999 V2000
   -2.0712   -1.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5084   -0.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3329   -0.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7203   -1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831   -2.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4586   -2.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8664   -2.6824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9736   -2.7377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0235    0.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996    0.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6804    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638    1.2929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434    0.7527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    1.3658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4099    2.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    2.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099    0.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    1.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    2.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389    2.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389    0.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5533    1.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5533    2.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5533    3.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389    3.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    2.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    3.4283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0524    3.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0524    2.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5373    3.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110    4.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    3.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3880    4.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    5.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2028    4.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5773    3.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3978    3.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8827    4.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8471    3.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6440    3.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8471    2.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1498   -2.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  1  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 16 14  1  0  0  0  0
 14 17  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 23  1  0  0  0  0
 18 21  1  0  0  0  0
 20 19  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 24 27  1  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 29 30  1  0  0  0  0
 28 30  1  0  0  0  0
 28 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 31  1  1  0  0  0
 19 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
  8 42  1  0  0  0  0
M  END


  Mrv1652308141918272D          

 42 46  0  0  0  0            999 V2000
   -2.0712   -1.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5084   -0.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3329   -0.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7203   -1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831   -2.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4586   -2.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8664   -2.6824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9736   -2.7377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0235    0.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996    0.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6804    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638    1.2929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434    0.7527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    1.3658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4099    2.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    2.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099    0.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    1.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    2.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389    2.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389    0.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5533    1.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5533    2.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5533    3.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389    3.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    2.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    3.4283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0524    3.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0524    2.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5373    3.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110    4.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    3.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3880    4.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    5.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2028    4.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5773    3.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3978    3.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8827    4.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8471    3.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6440    3.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8471    2.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1498   -2.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  1  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 16 14  1  0  0  0  0
 14 17  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 23  1  0  0  0  0
 18 21  1  0  0  0  0
 20 19  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 24 27  1  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 29 30  1  0  0  0  0
 28 30  1  0  0  0  0
 28 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 31  1  1  0  0  0
 19 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
  8 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0050052

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)O[C@H]2CCC3(C)C(CCC4C5CCC(C(C)CCC(C)C(C)C)[C@@]5(C)CCC34)C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H58O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28,5)33(30)19-21-38(31,32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-11,16-17,22,24-26,28-33,39H,8-9,12-15,18-21,23H2,1-7H3/b17-11+/t25?,26?,28?,29-,30?,31?,32?,33?,37?,38+/m0/s1

> <INCHI_KEY>
NLHPCZDTMWKEFC-IDAQAZDRSA-N

> <FORMULA>
C38H58O4

> <MOLECULAR_WEIGHT>
578.878

> <EXACT_MASS>
578.433510348

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
72.31382327021267

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,15R)-14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
7.77

> <JCHEM_LOGP>
10.378141739

> <ALOGPS_LOGS>
-8.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.867764383831734

> <JCHEM_PKA_STRONGEST_BASIC>
-4.888802912333213

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
172.32690000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.10e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,15R)-14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-AUG-19         0                                  
HETATM    1  C   UNK     0      -3.866  -2.505   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.682  -1.199   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.221  -1.253   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.945  -2.612   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.128  -3.918   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.589  -3.865   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.217  -5.007   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -3.684  -5.110   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.777   0.047   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.239   0.128   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.270   1.324   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.359   2.413   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.268   1.405   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.298   2.549   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.632   4.859   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.298   4.089   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.632   1.779   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.966   2.549   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.966   4.089   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.299   4.859   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.299   1.779   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.633   2.549   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.633   4.089   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.633   7.170   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.299   6.399   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.967   4.859   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.967   6.399   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.431   6.875   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.431   4.384   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.336   5.630   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.047   7.937   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.966   5.629   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.058   8.282   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.027   9.427   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.579   8.523   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.278   7.151   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.809   7.312   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.714   8.558   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.648   6.021   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.135   6.419   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.648   4.481   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.146  -5.030   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1    8                                                  
CONECT    7    5                                                            
CONECT    8    6   42                                                       
CONECT    9    2   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   16   17                                                  
CONECT   15   16   19                                                       
CONECT   16   15   14                                                       
CONECT   17   18   14                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   15   20   32                                             
CONECT   20   23   19   25                                                  
CONECT   21   22   18                                                       
CONECT   22   21   23                                                       
CONECT   23   22   20   26                                                  
CONECT   24   25   27                                                       
CONECT   25   24   20                                                       
CONECT   26   27   23   29                                                  
CONECT   27   26   24   28   31                                             
CONECT   28   30   27   33                                                  
CONECT   29   30   26                                                       
CONECT   30   29   28                                                       
CONECT   31   27                                                            
CONECT   32   19                                                            
CONECT   33   28   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42    8                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Value	Source
(5S,15R)-14-(5,6-Dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₈H₅₈O₄

Average Mass

578.8780 Da

Monoisotopic Mass

578.43351 Da

IUPAC Name

(5S,15R)-14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

(5S,15R)-14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)O[C@H]2CCC3(C)C(CCC4C5CCC(C(C)CCC(C)C(C)C)[C@@]5(C)CCC34)C2)=CC=C1O

InChI Identifier

InChI=1S/C38H58O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28,5)33(30)19-21-38(31,32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-11,16-17,22,24-26,28-33,39H,8-9,12-15,18-21,23H2,1-7H3/b17-11+/t25?,26?,28?,29-,30?,31?,32?,33?,37?,38+/m0/s1

InChI Key

NLHPCZDTMWKEFC-IDAQAZDRSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Tarenna attenuata	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	7.77	ALOGPS
logP	10.38	ChemAxon
logS	-8	ALOGPS
pKa (Strongest Acidic)	9.87	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	172.33 m³·mol⁻¹	ChemAxon
Polarizability	72.31 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for buddlenol D (NP0050052)

MOL for NP0050052 (buddlenol D)

3D MOL for NP0050052 (buddlenol D)

3D SDF for NP0050052 (buddlenol D)

3D-SDF for NP0050052 (buddlenol D)

PDB for NP0050052 (buddlenol D)

3D PDB for NP0050052 (buddlenol D)

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INCHI for NP0050052 (buddlenol D)

Structure for NP0050052 (buddlenol D)

3D Structure for NP0050052 (buddlenol D)