NP-MRD: Showing NP-Card for Griffithane 7 (NP0043894)

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Record Information

Version

1.0

Created at

2021-06-22 17:27:55 UTC

Updated at

2021-06-22 17:27:55 UTC

NP-MRD ID

NP0043894

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Griffithane 7

Description

Griffithane E 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 7 is found in Combretum griffithii. It was first documented in 2013 (PMID: 23795891). Based on a literature review very few articles have been published on Griffithane E.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

NP0043894
     RDKit          3D

 45 46  0  0  0  0  0  0  0  0999 V2000
    4.9912    2.2344    0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2736    1.3037   -0.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431    0.1946   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3293   -0.0348    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309   -1.1436    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341   -1.3526    0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153   -0.6775    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1016   -0.8822    1.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2079    0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4203    1.1629    0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4267    1.8824    1.3827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360    3.2910    1.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5323    1.7650    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5259    1.0501   -0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6101    1.7199   -0.9638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3811   -0.3189   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2693   -0.9474    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1874   -2.3269   -0.1271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1741   -3.0841   -0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8206   -2.0403   -0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9332   -1.8136   -1.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7398   -0.6943   -1.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8610   -0.4597   -2.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8297    2.9220    0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062    2.7132    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9251    1.6201    1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0729    0.6587    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752   -0.9289    1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1305   -2.4509    0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769   -1.0438   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    0.4159    0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054   -1.9517    1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088   -0.5015    2.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483    3.6068    2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925    3.7063    1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7413    3.7430    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6100    2.8523    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4265    1.8650   -0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1382   -0.9207   -1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1767   -2.8317   -0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0149   -4.1738   -0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2578   -2.8729   -1.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1652   -2.9040   -1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999   -2.4894   -2.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218    0.3458   -2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
  5 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22  3  1  0
 17  9  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 23 45  1  0
M  END


  Mrv1652306222119272D          

 23 24  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  5 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043894

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(CCCC2=C(OC)C=C(O)C=C2OC)=CC=C1O

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

> <INCHI_KEY>
VNYLRVRSDVFOKE-UHFFFAOYSA-N

> <FORMULA>
C18H22O5

> <MOLECULAR_WEIGHT>
318.369

> <EXACT_MASS>
318.146723808

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
34.29350128715083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3-(4-hydroxy-3-methoxyphenyl)propyl]-3,5-dimethoxyphenol

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.8740327326666666

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.430210243468146

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.736406017973813

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3834407073060975

> <JCHEM_POLAR_SURFACE_AREA>
68.15

> <JCHEM_REFRACTIVITY>
88.34859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[3-(4-hydroxy-3-methoxyphenyl)propyl]-3,5-dimethoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$

NP0043894
     RDKit          3D

 45 46  0  0  0  0  0  0  0  0999 V2000
    4.9912    2.2344    0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2736    1.3037   -0.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431    0.1946   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3293   -0.0348    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309   -1.1436    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341   -1.3526    0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153   -0.6775    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1016   -0.8822    1.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2079    0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4203    1.1629    0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4267    1.8824    1.3827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360    3.2910    1.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5323    1.7650    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5259    1.0501   -0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6101    1.7199   -0.9638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3811   -0.3189   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2693   -0.9474    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1874   -2.3269   -0.1271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1741   -3.0841   -0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8206   -2.0403   -0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9332   -1.8136   -1.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7398   -0.6943   -1.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8610   -0.4597   -2.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8297    2.9220    0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062    2.7132    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9251    1.6201    1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0729    0.6587    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752   -0.9289    1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1305   -2.4509    0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769   -1.0438   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    0.4159    0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054   -1.9517    1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088   -0.5015    2.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483    3.6068    2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925    3.7063    1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7413    3.7430    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6100    2.8523    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4265    1.8650   -0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1382   -0.9207   -1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1767   -2.8317   -0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0149   -4.1738   -0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2578   -2.8729   -1.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1652   -2.9040   -1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999   -2.4894   -2.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218    0.3458   -2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
  5 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22  3  1  0
 17  9  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 23 45  1  0
M  END

HEADER    PROTEIN                                 22-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-21         0                                  
HETATM    1  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   22                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   20                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16    9   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20    5   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    3   23                                                  
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    NP0043894
HETATM    1  C1  UNL     1       4.991   2.234   0.766  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.274   1.304  -0.264  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.443   0.195  -0.478  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.329  -0.035   0.297  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.531  -1.144   0.055  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.334  -1.353   0.918  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.115  -0.678   0.346  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.102  -0.882   1.214  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.296  -0.208   0.635  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.420   1.163   0.739  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.427   1.882   1.383  1.00  0.00           O  
HETATM   12  C10 UNL     1      -1.536   3.291   1.500  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.532   1.765   0.197  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.526   1.050  -0.445  1.00  0.00           C  
HETATM   15  O3  UNL     1      -5.610   1.720  -0.964  1.00  0.00           O  
HETATM   16  C13 UNL     1      -4.381  -0.319  -0.538  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.269  -0.947   0.001  1.00  0.00           C  
HETATM   18  O4  UNL     1      -3.187  -2.327  -0.127  1.00  0.00           O  
HETATM   19  C15 UNL     1      -4.174  -3.084  -0.771  1.00  0.00           C  
HETATM   20  C16 UNL     1       2.821  -2.040  -0.953  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.933  -1.814  -1.728  1.00  0.00           C  
HETATM   22  C18 UNL     1       4.740  -0.694  -1.485  1.00  0.00           C  
HETATM   23  O5  UNL     1       5.861  -0.460  -2.262  1.00  0.00           O  
HETATM   24  H1  UNL     1       5.830   2.922   0.898  1.00  0.00           H  
HETATM   25  H2  UNL     1       4.006   2.713   0.652  1.00  0.00           H  
HETATM   26  H3  UNL     1       4.925   1.620   1.709  1.00  0.00           H  
HETATM   27  H4  UNL     1       3.073   0.659   1.105  1.00  0.00           H  
HETATM   28  H5  UNL     1       1.575  -0.929   1.916  1.00  0.00           H  
HETATM   29  H6  UNL     1       1.130  -2.451   0.986  1.00  0.00           H  
HETATM   30  H7  UNL     1      -0.077  -1.044  -0.671  1.00  0.00           H  
HETATM   31  H8  UNL     1       0.360   0.416   0.281  1.00  0.00           H  
HETATM   32  H9  UNL     1      -1.305  -1.952   1.284  1.00  0.00           H  
HETATM   33  H10 UNL     1      -0.909  -0.502   2.242  1.00  0.00           H  
HETATM   34  H11 UNL     1      -2.348   3.607   2.154  1.00  0.00           H  
HETATM   35  H12 UNL     1      -0.593   3.706   1.867  1.00  0.00           H  
HETATM   36  H13 UNL     1      -1.741   3.743   0.496  1.00  0.00           H  
HETATM   37  H14 UNL     1      -3.610   2.852   0.291  1.00  0.00           H  
HETATM   38  H15 UNL     1      -6.427   1.865  -0.385  1.00  0.00           H  
HETATM   39  H16 UNL     1      -5.138  -0.921  -1.035  1.00  0.00           H  
HETATM   40  H17 UNL     1      -5.177  -2.832  -0.329  1.00  0.00           H  
HETATM   41  H18 UNL     1      -4.015  -4.174  -0.580  1.00  0.00           H  
HETATM   42  H19 UNL     1      -4.258  -2.873  -1.861  1.00  0.00           H  
HETATM   43  H20 UNL     1       2.165  -2.904  -1.112  1.00  0.00           H  
HETATM   44  H21 UNL     1       4.200  -2.489  -2.530  1.00  0.00           H  
HETATM   45  H22 UNL     1       6.422   0.346  -2.070  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3
CONECT    3    4    4   22
CONECT    4    5   27
CONECT    5    6   20   20
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10   10   17
CONECT   10   11   13
CONECT   11   12
CONECT   12   34   35   36
CONECT   13   14   14   37
CONECT   14   15   16
CONECT   15   38
CONECT   16   17   17   39
CONECT   17   18
CONECT   18   19
CONECT   19   40   41   42
CONECT   20   21   43
CONECT   21   22   22   44
CONECT   22   23
CONECT   23   45
END

NP0043894
     RDKit          3D

45 46  0  0  0  0  0  0  0  0999 V2000
    4.9912    2.2344    0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2736    1.3037   -0.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431    0.1946   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3293   -0.0348    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309   -1.1436    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341   -1.3526    0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153   -0.6775    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1016   -0.8822    1.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.2079    0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4203    1.1629    0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4267    1.8824    1.3827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360    3.2910    1.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5323    1.7650    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5259    1.0501   -0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6101    1.7199   -0.9638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3811   -0.3189   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2693   -0.9474    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1874   -2.3269   -0.1271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1741   -3.0841   -0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8206   -2.0403   -0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9332   -1.8136   -1.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7398   -0.6943   -1.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8610   -0.4597   -2.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8297    2.9220    0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062    2.7132    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9251    1.6201    1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0729    0.6587    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752   -0.9289    1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1305   -2.4509    0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769   -1.0438   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    0.4159    0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054   -1.9517    1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088   -0.5015    2.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483    3.6068    2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925    3.7063    1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7413    3.7430    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6100    2.8523    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4265    1.8650   -0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1382   -0.9207   -1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1767   -2.8317   -0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0149   -4.1738   -0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2578   -2.8729   -1.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1652   -2.9040   -1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999   -2.4894   -2.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218    0.3458   -2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
  5 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22  3  1  0
 17  9  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 23 45  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₈H₂₂O₅

Average Mass

318.3690 Da

Monoisotopic Mass

318.14672 Da

IUPAC Name

4-[3-(4-hydroxy-3-methoxyphenyl)propyl]-3,5-dimethoxyphenol

Traditional Name

4-[3-(4-hydroxy-3-methoxyphenyl)propyl]-3,5-dimethoxyphenol

CAS Registry Number

Not Available

SMILES

COC1=CC(CCCC2=C(OC)C=C(O)C=C2OC)=CC=C1O

InChI Identifier

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

InChI Key

VNYLRVRSDVFOKE-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, 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	Linigton's dataset	23795891

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-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Ether
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	3.27	ALOGPS
logP	3.87	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	9.74	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	34.29 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

29784868

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71746436

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Moosophon P, Kanokmedhakul S, Kanokmedhakul K, Buayairaksa M, Noichan J, Poopasit K: Antiplasmodial and cytotoxic flavans and diarylpropanes from the stems of Combretum griffithii. J Nat Prod. 2013 Jul 26;76(7):1298-302. doi: 10.1021/np400266h. Epub 2013 Jun 24. [PubMed:23795891 ]

Showing NP-Card for Griffithane 7 (NP0043894)

MOL for NP0043894 (Griffithane 7)

3D MOL for NP0043894 (Griffithane 7)

3D SDF for NP0043894 (Griffithane 7)

3D-SDF for NP0043894 (Griffithane 7)

PDB for NP0043894 (Griffithane 7)

3D PDB for NP0043894 (Griffithane 7)

SMILES for NP0043894 (Griffithane 7)

INCHI for NP0043894 (Griffithane 7)

Structure for NP0043894 (Griffithane 7)

3D Structure for NP0043894 (Griffithane 7)