NP-MRD: Showing NP-Card for (2s,6r)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-4,4-dimethyl-3,5,8-trioxatricyclo[7.4.0.0²,⁶]trideca-1(13),9,11-trien-11-ol (NP0184269)

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Record Information

Version

2.0

Created at

2022-09-03 23:21:38 UTC

Updated at

2022-09-03 23:21:38 UTC

NP-MRD ID

NP0184269

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,6r)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-4,4-dimethyl-3,5,8-trioxatricyclo[7.4.0.0²,⁶]trideca-1(13),9,11-trien-11-ol

Description

CHEMBL2207725 belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Based on a literature review very few articles have been published on CHEMBL2207725.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042201212D          

 26 29  0  0  1  0            999 V2000
    5.0413    2.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7294    2.2279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9120    2.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7828    1.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4709    0.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765   -0.1753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3664    0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910    0.5775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6256   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502   -0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8849   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7095   -0.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4949   -1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703   -1.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111   -0.8765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8784   -1.5066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147   -1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8843   -1.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3027   -1.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752   -0.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773    1.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5891    2.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065    2.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7184    3.5318    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
  7  6  1  1  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  7 22  1  0  0  0  0
  5 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
    4.8339    1.4032    1.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0283    0.1360    0.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9476   -0.7418    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6699   -0.4077    0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6050   -1.2900    0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2384   -0.8882    1.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4122   -0.1505   -0.0735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5287   -0.9747   -1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6136   -1.8917   -1.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8386   -1.3499   -0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0398   -1.9503   -1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2749   -1.4231   -0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4409   -2.0600   -1.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3309   -0.2599   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1658    0.3528    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192   -0.1946   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945    0.5033    0.3096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6821    1.7604   -0.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510    2.0879   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0914    3.0830   -1.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654    2.7820    1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049    0.9541   -0.3561 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917   -2.4904    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696   -2.8488   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1986   -1.9622   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5195   -2.2759   -0.4404 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4192    2.1201    0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1675    1.3622    2.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8215    1.7627    1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4822    0.5650    1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626   -1.7612    1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628   -0.2139    1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219   -1.4300   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7951   -0.2560   -2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9606   -2.8711   -1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3187   -1.6404   -1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2946    0.1931    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2018    1.2805    0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965    0.6549    1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557    2.7622   -2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2904    4.1017   -1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1970    3.0894   -1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5155    2.1686    1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8470    3.6789    1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8707    3.1575    1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659   -3.1969   -0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147   -3.7870   -0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2738   -1.6436   -0.2848 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
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 17  7  1  0
 22  7  1  0
 16 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  6 32  1  0
  8 33  1  0
  8 34  1  0
 11 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 17 39  1  1
 20 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
 23 46  1  0
 24 47  1  0
 26 48  1  0
M  END


  Mrv1652309042201212D          

 26 29  0  0  1  0            999 V2000
    5.0413    2.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7294    2.2279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9120    2.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7828    1.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4709    0.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765   -0.1753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3664    0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910    0.5775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6256   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502   -0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8849   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7095   -0.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4949   -1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703   -1.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111   -0.8765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8784   -1.5066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147   -1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8843   -1.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3027   -1.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752   -0.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773    1.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5891    2.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065    2.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7184    3.5318    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
  7  6  1  1  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  7 22  1  0  0  0  0
  5 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0184269

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C[C@@]23COC4=CC(O)=CC=C4[C@@H]2OC(C)(C)O3)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O6/c1-19(2)25-18-14-6-5-13(21)9-16(14)24-11-20(18,26-19)10-12-4-7-15(22)17(8-12)23-3/h4-9,18,21-22H,10-11H2,1-3H3/t18-,20+/m0/s1

> <INCHI_KEY>
LADUYWRGWOLTCM-AZUAARDMSA-N

> <FORMULA>
C20H22O6

> <MOLECULAR_WEIGHT>
358.39

> <EXACT_MASS>
358.141638428

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.21133077740092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,6R)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-4,4-dimethyl-3,5,8-trioxatricyclo[7.4.0.0^{2,6}]trideca-1(13),9,11-trien-11-ol

> <JCHEM_LOGP>
3.1806577103333327

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.210605865850505

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.33976682288766

> <JCHEM_PKA_STRONGEST_BASIC>
-3.985138864662574

> <JCHEM_POLAR_SURFACE_AREA>
77.38000000000001

> <JCHEM_REFRACTIVITY>
94.89000000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S,6R)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-4,4-dimethyl-3,5,8-trioxatricyclo[7.4.0.0^{2,6}]trideca-1(13),9,11-trien-11-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       9.410   5.584   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.828   4.159   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.302   3.950   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.720   2.524   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.195   2.316   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.612   0.890   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.556  -0.327   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.284   1.030   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.823   1.078   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.635  -0.231   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.174  -0.183   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.985  -1.492   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.524  -1.444   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.257  -2.849   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.718  -2.897   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.907  -1.588   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.367  -1.636   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.373  -2.812   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.947  -2.230   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.517  -3.709   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.432  -1.957   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.060  -0.694   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.251   3.533   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.833   4.958   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.359   5.167   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.941   6.593   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   23                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   17   22                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   10   17                                                  
CONECT   17   16    7   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19    7                                                       
CONECT   23    5   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24    3   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₂O₆

Average Mass

358.3900 Da

Monoisotopic Mass

358.14164 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(C[C@@]23COC4=CC(O)=CC=C4[C@@H]2OC(C)(C)O3)=CC=C1O

InChI Identifier

InChI=1S/C20H22O6/c1-19(2)25-18-14-6-5-13(21)9-16(14)24-11-20(18,26-19)10-12-4-7-15(22)17(8-12)23-3/h4-9,18,21-22H,10-11H2,1-3H3/t18-,20+/m0/s1

InChI Key

LADUYWRGWOLTCM-AZUAARDMSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

1-benzopyran
Chromane
Methoxyphenol
Benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Ketal
Alkyl aryl ether
Monocyclic benzene moiety
Meta-dioxolane
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
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

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

10405214

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13846645

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,6r)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-4,4-dimethyl-3,5,8-trioxatricyclo[7.4.0.0²,⁶]trideca-1(13),9,11-trien-11-ol (NP0184269)

MOL for NP0184269 ((2s,6r)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-4,4-dimethyl-3,5,8-trioxatricyclo[7.4.0.0²,⁶]trideca-1(13),9,11-trien-11-ol)

3D MOL for NP0184269 ((2s,6r)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-4,4-dimethyl-3,5,8-trioxatricyclo[7.4.0.0²,⁶]trideca-1(13),9,11-trien-11-ol)

3D SDF for NP0184269 ((2s,6r)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-4,4-dimethyl-3,5,8-trioxatricyclo[7.4.0.0²,⁶]trideca-1(13),9,11-trien-11-ol)

3D-SDF for NP0184269 ((2s,6r)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-4,4-dimethyl-3,5,8-trioxatricyclo[7.4.0.0²,⁶]trideca-1(13),9,11-trien-11-ol)

PDB for NP0184269 ((2s,6r)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-4,4-dimethyl-3,5,8-trioxatricyclo[7.4.0.0²,⁶]trideca-1(13),9,11-trien-11-ol)

3D PDB for NP0184269 ((2s,6r)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-4,4-dimethyl-3,5,8-trioxatricyclo[7.4.0.0²,⁶]trideca-1(13),9,11-trien-11-ol)

SMILES for NP0184269 ((2s,6r)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-4,4-dimethyl-3,5,8-trioxatricyclo[7.4.0.0²,⁶]trideca-1(13),9,11-trien-11-ol)

INCHI for NP0184269 ((2s,6r)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-4,4-dimethyl-3,5,8-trioxatricyclo[7.4.0.0²,⁶]trideca-1(13),9,11-trien-11-ol)

Structure for NP0184269 ((2s,6r)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-4,4-dimethyl-3,5,8-trioxatricyclo[7.4.0.0²,⁶]trideca-1(13),9,11-trien-11-ol)

3D Structure for NP0184269 ((2s,6r)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-4,4-dimethyl-3,5,8-trioxatricyclo[7.4.0.0²,⁶]trideca-1(13),9,11-trien-11-ol)