NP-MRD: Showing NP-Card for 2-(3,4-dimethoxyphenyl)-1-(hydroxymethyl)-8-methoxy-2,4,5,6-tetrahydro-1h-3-benzoxocin-9-ol (NP0156614)

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Record Information

Version

2.0

Created at

2022-09-02 13:50:39 UTC

Updated at

2022-09-02 13:50:40 UTC

NP-MRD ID

NP0156614

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(3,4-dimethoxyphenyl)-1-(hydroxymethyl)-8-methoxy-2,4,5,6-tetrahydro-1h-3-benzoxocin-9-ol

Description

Biondinin A belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. 2-(3,4-dimethoxyphenyl)-1-(hydroxymethyl)-8-methoxy-2,4,5,6-tetrahydro-1h-3-benzoxocin-9-ol is found in Magnolia biondii. Biondinin A is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161519412D          

 27 29  0  0  0  0            999 V2000
   -1.1475   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331   -0.4728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -0.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1187   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021   -1.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1187   -2.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937   -2.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9780   -3.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1600   -3.1636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103   -1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -2.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814   -1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331   -2.1228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4344   -3.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2524   -3.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5681   -3.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -4.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3816   -5.3425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995   -5.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2479   -4.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7457   -5.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9277   -5.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322   -3.7104    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  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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
  5 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 18 27  1  0  0  0  0
M  END

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
   -5.4244   -0.9216    3.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3441    0.0184    2.8824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2198    0.0268    2.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2161   -0.9024    2.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0892   -0.9373    1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0166    0.0148    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9994    0.9437    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1354    0.9648    1.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1417    1.9011    0.8653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843    0.3266   -0.6165 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3817   -0.1033   -2.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5462    0.5102   -2.4644 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2755   -0.4101   -0.2371 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5474    0.2804   -0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0818    1.0389    0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3131    1.6412    0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0392    1.5087   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015    2.1032   -0.8586 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7864    2.8980    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5277    0.7448   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380    0.6275   -2.8323 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961    0.4106   -3.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593    0.1393   -1.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2621   -1.6299   -0.8614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1421   -2.7076   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989   -2.6302    1.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3761   -2.0757    1.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4637   -0.9543    4.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6405   -1.9446    3.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2484   -0.5504    4.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3487   -1.6138    3.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9772    1.7021   -0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0174    2.5719    0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8665    1.4264   -0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670   -1.2268   -2.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971    0.1345   -2.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927    1.0725   -3.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1965   -0.5241    0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5732    1.1788    1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    2.2415    1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8295    3.2554    0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1716    3.8249    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7398    2.3615    1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8796    0.7534   -4.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3285    0.8732   -4.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541   -0.6925   -4.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957   -0.4360   -2.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4643   -3.6065   -0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1796   -2.9814   -0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7326   -2.2053    1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1190   -3.7139    1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365   -1.8338    3.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553   -2.8936    2.0687 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
  8  3  1  0
 23 14  1  0
 27  5  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  7 32  1  0
  9 33  1  0
 10 34  1  6
 11 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  1
 25 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
 15 39  1  0
 16 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
M  END


  Mrv1533004161519412D          

 27 29  0  0  0  0            999 V2000
   -1.1475   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331   -0.4728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -0.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1187   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021   -1.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1187   -2.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937   -2.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9780   -3.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1600   -3.1636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103   -1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -2.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814   -1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331   -2.1228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4344   -3.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2524   -3.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5681   -3.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -4.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3816   -5.3425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995   -5.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2479   -4.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7457   -5.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9277   -5.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322   -3.7104    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  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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
  5 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0156614

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C=C1O)C(CO)C(OCCC2)C1=CC=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O6/c1-24-18-7-6-14(10-20(18)26-3)21-16(12-22)15-11-17(23)19(25-2)9-13(15)5-4-8-27-21/h6-7,9-11,16,21-23H,4-5,8,12H2,1-3H3

> <INCHI_KEY>
WEHBLBCFYOXDFI-UHFFFAOYSA-N

> <FORMULA>
C21H26O6

> <MOLECULAR_WEIGHT>
374.433

> <EXACT_MASS>
374.172938557

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
39.95125047366966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dimethoxyphenyl)-1-(hydroxymethyl)-8-methoxy-2,4,5,6-tetrahydro-1H-3-benzoxocin-9-ol

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.599652934000001

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.338158431496542

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.225696608970566

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6666991467067165

> <JCHEM_POLAR_SURFACE_AREA>
77.38000000000001

> <JCHEM_REFRACTIVITY>
102.2455

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dimethoxyphenyl)-1-(hydroxymethyl)-8-methoxy-2,4,5,6-tetrahydro-1H-3-benzoxocin-9-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -2.142  -1.653   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.808  -0.883   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.525  -1.653   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.859  -0.883   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.193  -1.653   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.282  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.822  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.911  -1.653   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.911  -3.193   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.822  -4.282   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.282  -4.282   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.692  -5.704   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.165  -5.905   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.193  -3.193   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.859  -3.963   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.525  -3.193   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.808  -3.963   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.411  -5.704   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.938  -5.905   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.527  -7.328   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.590  -8.550   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.179  -9.973   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.706 -10.174   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.063  -8.349   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.125  -9.571   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.598  -9.370   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.473  -6.926   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11    5   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15    3   17                                                  
CONECT   17   16                                                            
CONECT   18   10   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   18                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₆O₆

Average Mass

374.4330 Da

Monoisotopic Mass

374.17294 Da

IUPAC Name

2-(3,4-dimethoxyphenyl)-1-(hydroxymethyl)-8-methoxy-2,4,5,6-tetrahydro-1H-3-benzoxocin-9-ol

Traditional Name

2-(3,4-dimethoxyphenyl)-1-(hydroxymethyl)-8-methoxy-2,4,5,6-tetrahydro-1H-3-benzoxocin-9-ol

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C1O)C(CO)C(OCCC2)C1=CC=C(OC)C(OC)=C1

InChI Identifier

InChI=1S/C21H26O6/c1-24-18-7-6-14(10-20(18)26-3)21-16(12-22)15-11-17(23)19(25-2)9-13(15)5-4-8-27-21/h6-7,9-11,16,21-23H,4-5,8,12H2,1-3H3

InChI Key

WEHBLBCFYOXDFI-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Magnolia biondii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Methoxybenzenes

Direct Parent

Dimethoxybenzenes

Alternative Parents

Substituents

Dimethoxybenzene
O-dimethoxybenzene
Phenoxy compound
Anisole
Oxocin
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Ether
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	2.39	ALOGPS
logP	2.6	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	10.23	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	77.38 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	102.25 m³·mol⁻¹	ChemAxon
Polarizability	39.95 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	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

Not Available

KEGG Compound ID

C17848

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10547412

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(3,4-dimethoxyphenyl)-1-(hydroxymethyl)-8-methoxy-2,4,5,6-tetrahydro-1h-3-benzoxocin-9-ol (NP0156614)

MOL for NP0156614 (2-(3,4-dimethoxyphenyl)-1-(hydroxymethyl)-8-methoxy-2,4,5,6-tetrahydro-1h-3-benzoxocin-9-ol)

3D MOL for NP0156614 (2-(3,4-dimethoxyphenyl)-1-(hydroxymethyl)-8-methoxy-2,4,5,6-tetrahydro-1h-3-benzoxocin-9-ol)

3D SDF for NP0156614 (2-(3,4-dimethoxyphenyl)-1-(hydroxymethyl)-8-methoxy-2,4,5,6-tetrahydro-1h-3-benzoxocin-9-ol)

3D-SDF for NP0156614 (2-(3,4-dimethoxyphenyl)-1-(hydroxymethyl)-8-methoxy-2,4,5,6-tetrahydro-1h-3-benzoxocin-9-ol)

PDB for NP0156614 (2-(3,4-dimethoxyphenyl)-1-(hydroxymethyl)-8-methoxy-2,4,5,6-tetrahydro-1h-3-benzoxocin-9-ol)

3D PDB for NP0156614 (2-(3,4-dimethoxyphenyl)-1-(hydroxymethyl)-8-methoxy-2,4,5,6-tetrahydro-1h-3-benzoxocin-9-ol)

SMILES for NP0156614 (2-(3,4-dimethoxyphenyl)-1-(hydroxymethyl)-8-methoxy-2,4,5,6-tetrahydro-1h-3-benzoxocin-9-ol)

INCHI for NP0156614 (2-(3,4-dimethoxyphenyl)-1-(hydroxymethyl)-8-methoxy-2,4,5,6-tetrahydro-1h-3-benzoxocin-9-ol)

Structure for NP0156614 (2-(3,4-dimethoxyphenyl)-1-(hydroxymethyl)-8-methoxy-2,4,5,6-tetrahydro-1h-3-benzoxocin-9-ol)

3D Structure for NP0156614 (2-(3,4-dimethoxyphenyl)-1-(hydroxymethyl)-8-methoxy-2,4,5,6-tetrahydro-1h-3-benzoxocin-9-ol)