NP-MRD: Showing NP-Card for griffithane B (NP0036299)

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Record Information

Version

2.0

Created at

2021-06-20 19:30:32 UTC

Updated at

2021-06-30 00:07:53 UTC

NP-MRD ID

NP0036299

Secondary Accession Numbers

None

Natural Product Identification

Common Name

griffithane B

Provided By

JEOL Database JEOL Logo

Description

Griffithane B belongs to the class of organic compounds known as cinnamylphenols. These are organic compounds containing the 1,3-diphenylpropene moiety with one benzene ring bearing one or more hydroxyl groups. Griffithane B is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. griffithane B is found in Combretum griffithii. griffithane B was first documented in 2011 (Moosophon, P., et al.). Based on a literature review very few articles have been published on griffithane B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121303D          

 45 46  0  0  0  0            999 V2000
   -3.6067    0.6683   -1.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7747    0.5464   -2.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878   -0.4048   -2.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077   -1.3399   -1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5286   -2.2427   -1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982   -3.2383   -0.0399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3495   -2.6980    1.3993 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8176   -1.7786    1.7956 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7535   -0.3802    1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6574   -0.0196    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5869    1.2299   -0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6093    2.1389   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068    3.3811   -0.5741 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410    3.6160   -1.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2678    1.8051    1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289    2.7295    1.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1978    0.5603    1.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0257    0.1325    2.6710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972    1.1307    3.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311   -2.2322   -2.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489   -1.3112   -3.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8994   -0.4058   -3.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500    0.5027   -4.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8467   -1.6921    2.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0656    3.4839    0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4056    1.5991    3.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7677    0.6301    4.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8479    1.0101   -3.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0
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 18 19  1  0  0  0  0
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  4 27  1  0  0  0  0
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 23 45  1  0  0  0  0
  1 24  1  0  0  0  0
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  1 26  1  0  0  0  0
 16 39  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END

     RDKit          3D

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   -2.7747    0.5464   -2.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878   -0.4048   -2.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077   -1.3399   -1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5286   -2.2427   -1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982   -3.2383   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3495   -2.6980    1.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -1.7786    1.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6574   -0.0196    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1489   -1.3112   -3.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0500    0.5027   -4.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873    1.5081   -1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2161   -0.2307   -0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2839   -1.3712   -0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6679   -3.7389   -0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8467   -1.6921    2.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4064   -0.7309   -0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2947    1.4488   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17  9  1  0
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M  END


  Mrv1652306202121303D          

 45 46  0  0  0  0            999 V2000
   -3.6067    0.6683   -1.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7747    0.5464   -2.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878   -0.4048   -2.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077   -1.3399   -1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5286   -2.2427   -1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8994   -0.4058   -3.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 27  1  0  0  0  0
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  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
 16 39  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036299

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C(O[H])=C1OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O5/c1-21-15-10-8-13(18(23-3)17(15)20)6-4-5-12-7-9-14(19)16(11-12)22-2/h7-11,19-20H,4-6H2,1-3H3

> <INCHI_KEY>
SJGYVNCWNFAEPN-UHFFFAOYSA-N

> <FORMULA>
C18H22O5

> <MOLECULAR_WEIGHT>
318.369

> <EXACT_MASS>
318.146723808

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
32.86224559116717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[3-(4-hydroxy-3-methoxyphenyl)propyl]-2,6-dimethoxyphenol

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
3.8740327326666666

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.348653515864473

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.41171369340315

> <JCHEM_PKA_STRONGEST_BASIC>
-4.418216728363732

> <JCHEM_POLAR_SURFACE_AREA>
68.15

> <JCHEM_REFRACTIVITY>
88.34860000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[3-(4-hydroxy-3-methoxyphenyl)propyl]-2,6-dimethoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 46  0  0  0  0  0  0  0  0999 V2000
   -3.6067    0.6683   -1.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7747    0.5464   -2.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878   -0.4048   -2.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077   -1.3399   -1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5286   -2.2427   -1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982   -3.2383   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3495   -2.6980    1.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -1.7786    1.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7535   -0.3802    1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6574   -0.0196    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5869    1.2299   -0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6093    2.1389   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068    3.3811   -0.5741 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410    3.6160   -1.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2678    1.8051    1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289    2.7295    1.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1978    0.5603    1.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0257    0.1325    2.6710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972    1.1307    3.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311   -2.2322   -2.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489   -1.3112   -3.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8994   -0.4058   -3.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500    0.5027   -4.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873    1.5081   -1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0211    0.8919   -0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2161   -0.2307   -0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2839   -1.3712   -0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620   -4.0199   -0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6679   -3.7389   -0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079   -3.5705    2.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3136   -2.2190    1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7666   -2.2572    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467   -1.6921    2.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4064   -0.7309   -0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2947    1.4488   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1261    3.6961   -1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6776    4.5748   -2.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784    2.8447   -2.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0656    3.4839    0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7291    1.8743    3.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056    1.5991    3.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7677    0.6301    4.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1581   -2.9356   -2.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195   -1.2967   -4.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479    1.0101   -3.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
  9 10  2  0
 18 19  1  0
 10 11  1  0
 11 12  2  0
  4  5  2  0
  9  8  1  0
  5 20  1  0
 15 17  2  0
 20 21  2  0
  8  7  1  0
 21 22  1  0
 22  3  2  0
  3  4  1  0
  7  6  1  0
 22 23  1  0
  6  5  1  0
  3  2  1  0
 17  9  1  0
  2  1  1  0
 12 13  1  0
 15 16  1  0
 12 15  1  0
 13 14  1  0
 11 35  1  0
 10 34  1  0
  8 32  1  0
  8 33  1  0
  7 30  1  0
  7 31  1  0
  6 28  1  0
  6 29  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
  4 27  1  0
 20 43  1  0
 21 44  1  0
 23 45  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
 16 39  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.607   0.668  -1.053  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.775   0.546  -2.202  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.788  -0.405  -2.138  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.608  -1.340  -1.117  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.529  -2.243  -1.154  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.298  -3.238  -0.040  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.350  -2.698   1.399  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.818  -1.779   1.796  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.754  -0.380   1.221  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.657  -0.020   0.207  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.587   1.230  -0.412  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.609   2.139  -0.021  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.407   3.381  -0.574  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.041   3.616  -1.828  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.268   1.805   1.025  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.229   2.729   1.359  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.198   0.560   1.664  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.026   0.133   2.671  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.497   1.131   3.568  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.331  -2.232  -2.265  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.149  -1.311  -3.296  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.899  -0.406  -3.218  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.050   0.503  -4.231  0.00  0.00           O+0
HETATM   24  H   UNK     0      -4.287   1.508  -1.222  0.00  0.00           H+0
HETATM   25  H   UNK     0      -3.021   0.892  -0.156  0.00  0.00           H+0
HETATM   26  H   UNK     0      -4.216  -0.231  -0.914  0.00  0.00           H+0
HETATM   27  H   UNK     0      -2.284  -1.371  -0.270  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.062  -4.020  -0.145  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.668  -3.739  -0.184  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.308  -3.571   2.065  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.314  -2.219   1.599  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.767  -2.257   1.522  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.847  -1.692   2.890  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.406  -0.731  -0.135  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.295   1.449  -1.204  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.126   3.696  -1.707  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.678   4.575  -2.210  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.778   2.845  -2.560  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.066   3.484   0.760  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.729   1.874   3.807  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.406   1.599   3.178  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.768   0.630   4.503  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.158  -2.936  -2.328  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.820  -1.297  -4.149  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.848   1.010  -3.984  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    3    1                                                       
CONECT    3   22    4    2                                                  
CONECT    4    5    3   27                                                  
CONECT    5    4   20    6                                                  
CONECT    6    7    5   28   29                                             
CONECT    7    8    6   30   31                                             
CONECT    8    9    7   32   33                                             
CONECT    9   10    8   17                                                  
CONECT   10    9   11   34                                                  
CONECT   11   10   12   35                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13   36   37   38                                             
CONECT   15   17   16   12                                                  
CONECT   16   15   39                                                       
CONECT   17   18   15    9                                                  
CONECT   18   17   19                                                       
CONECT   19   18   40   41   42                                             
CONECT   20    5   21   43                                                  
CONECT   21   20   22   44                                                  
CONECT   22   21    3   23                                                  
CONECT   23   22   45                                                       
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    4                                                            
CONECT   28    6                                                            
CONECT   29    6                                                            
CONECT   30    7                                                            
CONECT   31    7                                                            
CONECT   32    8                                                            
CONECT   33    8                                                            
CONECT   34   10                                                            
CONECT   35   11                                                            
CONECT   36   14                                                            
CONECT   37   14                                                            
CONECT   38   14                                                            
CONECT   39   16                                                            
CONECT   40   19                                                            
CONECT   41   19                                                            
CONECT   42   19                                                            
CONECT   43   20                                                            
CONECT   44   21                                                            
CONECT   45   23                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   92    0
END

RDKit          3D

45 46  0  0  0  0  0  0  0  0999 V2000
   -3.6067    0.6683   -1.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7747    0.5464   -2.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878   -0.4048   -2.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077   -1.3399   -1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5286   -2.2427   -1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982   -3.2383   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3495   -2.6980    1.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -1.7786    1.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7535   -0.3802    1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6574   -0.0196    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5869    1.2299   -0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6093    2.1389   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068    3.3811   -0.5741 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410    3.6160   -1.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2678    1.8051    1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289    2.7295    1.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1978    0.5603    1.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0257    0.1325    2.6710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972    1.1307    3.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311   -2.2322   -2.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489   -1.3112   -3.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8994   -0.4058   -3.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500    0.5027   -4.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873    1.5081   -1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0211    0.8919   -0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2161   -0.2307   -0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2839   -1.3712   -0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620   -4.0199   -0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6679   -3.7389   -0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079   -3.5705    2.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3136   -2.2190    1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7666   -2.2572    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467   -1.6921    2.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4064   -0.7309   -0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2947    1.4488   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1261    3.6961   -1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6776    4.5748   -2.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784    2.8447   -2.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0656    3.4839    0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7291    1.8743    3.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056    1.5991    3.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7677    0.6301    4.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1581   -2.9356   -2.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195   -1.2967   -4.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479    1.0101   -3.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
  9 10  2  0
 18 19  1  0
 10 11  1  0
 11 12  2  0
  4  5  2  0
  9  8  1  0
  5 20  1  0
 15 17  2  0
 20 21  2  0
  8  7  1  0
 21 22  1  0
 22  3  2  0
  3  4  1  0
  7  6  1  0
 22 23  1  0
  6  5  1  0
  3  2  1  0
 17  9  1  0
  2  1  1  0
 12 13  1  0
 15 16  1  0
 12 15  1  0
 13 14  1  0
 11 35  1  0
 10 34  1  0
  8 32  1  0
  8 33  1  0
  7 30  1  0
  7 31  1  0
  6 28  1  0
  6 29  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
  4 27  1  0
 20 43  1  0
 21 44  1  0
 23 45  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
 16 39  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
1-(3-Hydroxy-2,4-dimethoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)propane	ChEBI

Chemical Formula

C₁₈H₂₂O₅

Average Mass

318.3690 Da

Monoisotopic Mass

318.14672 Da

IUPAC Name

3-[3-(4-hydroxy-3-methoxyphenyl)propyl]-2,6-dimethoxyphenol

Traditional Name

3-[3-(4-hydroxy-3-methoxyphenyl)propyl]-2,6-dimethoxyphenol

CAS Registry Number

Not Available

SMILES

[H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C(O[H])=C1OC([H])([H])[H]

InChI Identifier

InChI=1S/C18H22O5/c1-21-15-10-8-13(18(23-3)17(15)20)6-4-5-12-7-9-14(19)16(11-12)22-2/h7-11,19-20H,4-6H2,1-3H3

InChI Key

SJGYVNCWNFAEPN-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Combretum griffithii	JEOL database	Moosophon, P., et al, J. Nat. Prod. 74, 2216 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamylphenols. These are organic compounds containing the 1,3-diphenylpropene moiety with one benzene ring bearing one or more hydroxyl groups.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Cinnamylphenols

Direct Parent

Cinnamylphenols

Alternative Parents

Substituents

Cinnamylphenol
Methoxyphenol
Dimethoxybenzene
M-dimethoxybenzene
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
1-hydroxy-4-unsubstituted benzenoid
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Ether
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

polyphenol (CHEBI:69701 )
dimethoxybenzene (CHEBI:69701 )

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	3.26	ALOGPS
logP	3.87	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	9.41	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	68.15 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	88.35 m³·mol⁻¹	ChemAxon
Polarizability	32.86 Å³	ChemAxon
Number of Rings	2	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

26616111

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

69701

Good Scents ID

Not Available

References

General References

Moosophon, P., et al. (2011). Moosophon, P., et al, J. Nat. Prod. 74, 2216 (2011). J. Nat. Prod..

Showing NP-Card for griffithane B (NP0036299)

MOL for NP0036299 (griffithane B)

3D MOL for NP0036299 (griffithane B)

3D SDF for NP0036299 (griffithane B)

3D-SDF for NP0036299 (griffithane B)

PDB for NP0036299 (griffithane B)

3D PDB for NP0036299 (griffithane B)

SMILES for NP0036299 (griffithane B)

INCHI for NP0036299 (griffithane B)

Structure for NP0036299 (griffithane B)

3D Structure for NP0036299 (griffithane B)