NP-MRD: Showing NP-Card for 7-O-methylhydroxytenellic acid B. (NP0037032)

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Record Information

Version

2.0

Created at

2021-06-20 20:03:10 UTC

Updated at

2021-06-30 00:09:00 UTC

NP-MRD ID

NP0037032

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-O-methylhydroxytenellic acid B.

Provided By

JEOL Database JEOL Logo

Description

6-[2-Hydroxy-6-(hydroxymethyl)-4-methylphenoxy]-2-methoxy-3-[(1S)-1-methoxy-3-methylbutyl]benzoic acid belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. 7-O-methylhydroxytenellic acid B. is found in Penicillium sp. MA-37. 7-O-methylhydroxytenellic acid B. was first documented in 2012 (Zhang, Y., et al.). Based on a literature review very few articles have been published on 6-[2-hydroxy-6-(hydroxymethyl)-4-methylphenoxy]-2-methoxy-3-[(1S)-1-methoxy-3-methylbutyl]benzoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122033D          

 57 58  0  0  0  0            999 V2000
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   -2.4514    0.7376   -1.6406 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1698   -3.0295   -0.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202122033D          

 57 58  0  0  0  0            999 V2000
   -2.7080    0.3763   -3.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4514    0.7376   -1.6406 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9799   -0.6822   -3.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8602    0.5660   -3.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398   -1.6397   -0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609   -0.6044    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489   -1.6937    1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7247   -3.6699    1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8387   -1.5394    3.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0814   -3.2900    3.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4618   -2.6071    3.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9222   -1.5963    0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3638   -2.8504   -0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2073   -3.3090    1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3010   -3.5580   -2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7312   -2.7690   -2.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792   -4.4422   -1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9419   -1.7151    0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828    0.0418   -0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703    3.7472    0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460    4.1436    2.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7641    4.4016    3.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    2.6490    3.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9874    3.6838    2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3361    2.3258    0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9708    1.7619   -2.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9142    0.6114   -1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8509    3.2087   -2.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158    4.6784   -1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
 27 28  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
  5  6  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  6  7  1  0  0  0  0
 17 19  1  0  0  0  0
 13 14  2  0  0  0  0
 19 20  2  0  0  0  0
  7  8  1  0  0  0  0
 20 22  1  0  0  0  0
  4 12  2  0  0  0  0
 22 23  2  0  0  0  0
 23 16  1  0  0  0  0
  7  9  1  0  0  0  0
 17 18  1  0  0  0  0
 14 26  1  0  0  0  0
 20 21  1  0  0  0  0
  3  2  1  0  0  0  0
 23 24  1  0  0  0  0
 26  3  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
  5 10  1  0  0  0  0
  3  4  1  0  0  0  0
  2  1  1  0  0  0  0
 27 29  1  0  0  0  0
 10 11  1  0  0  0  0
 12 46  1  0  0  0  0
 13 47  1  0  0  0  0
  5 33  1  6  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  1  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 29 57  1  0  0  0  0
 19 49  1  0  0  0  0
 22 53  1  0  0  0  0
 18 48  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037032

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(OC([H])([H])[H])C(=C([H])C([H])=C1OC1=C(O[H])C([H])=C(C([H])=C1C([H])([H])O[H])C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O7/c1-12(2)8-18(27-4)15-6-7-17(19(22(25)26)21(15)28-5)29-20-14(11-23)9-13(3)10-16(20)24/h6-7,9-10,12,18,23-24H,8,11H2,1-5H3,(H,25,26)/t18-/m0/s1

> <INCHI_KEY>
FWUCJPCZVONVMT-SFHVURJKSA-N

> <FORMULA>
C22H28O7

> <MOLECULAR_WEIGHT>
404.459

> <EXACT_MASS>
404.183503242

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
43.5713516518826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[2-hydroxy-6-(hydroxymethyl)-4-methylphenoxy]-2-methoxy-3-[(1S)-1-methoxy-3-methylbutyl]benzoic acid

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
3.962412859

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.41468697075624

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.179345200394179

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9533196125635977

> <JCHEM_POLAR_SURFACE_AREA>
105.45

> <JCHEM_REFRACTIVITY>
109.51569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[2-hydroxy-6-(hydroxymethyl)-4-methylphenoxy]-2-methoxy-3-[(1S)-1-methoxy-3-methylbutyl]benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 57 58  0  0  0  0  0  0  0  0999 V2000
   -2.7080    0.3763   -3.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4514    0.7376   -1.6406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1286    0.5530   -1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7373   -0.6421   -0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7441   -1.7291   -0.3439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1484   -1.6051    1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1544   -2.6738    1.6164 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3992   -2.5158    3.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859   -2.5987    0.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698   -3.0295   -0.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2544   -3.4605   -1.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6135   -0.7959   -0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5482    0.2134   -0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429    1.4172   -1.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0342    2.4318   -1.4563 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0007    2.7070   -0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6657    3.3776    0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3984    3.8180    0.9274 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    3.6409    1.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9643    3.2702    1.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0059    3.5130    2.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3027    2.6273    0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3354    2.3657   -0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7389    1.6750   -2.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9304    2.2439   -2.5925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1997    1.5891   -1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428    2.8772   -2.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2367    3.0609   -3.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324    3.8940   -1.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5608    0.9660   -3.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9799   -0.6822   -3.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8602    0.5660   -3.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398   -1.6397   -0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609   -0.6044    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489   -1.6937    1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7247   -3.6699    1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8387   -1.5394    3.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0814   -3.2900    3.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4618   -2.6071    3.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9222   -1.5963    0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3638   -2.8504   -0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2073   -3.3090    1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3010   -3.5580   -2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7312   -2.7690   -2.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792   -4.4422   -1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9419   -1.7151    0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828    0.0418   -0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703    3.7472    0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460    4.1436    2.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7641    4.4016    3.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    2.6490    3.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9874    3.6838    2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3361    2.3258    0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9708    1.7619   -2.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9142    0.6114   -1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8509    3.2087   -2.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158    4.6784   -1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
 27 28  2  0
 12 13  1  0
 14 15  1  0
  5  6  1  0
 15 16  1  0
 16 17  2  0
  6  7  1  0
 17 19  1  0
 13 14  2  0
 19 20  2  0
  7  8  1  0
 20 22  1  0
  4 12  2  0
 22 23  2  0
 23 16  1  0
  7  9  1  0
 17 18  1  0
 14 26  1  0
 20 21  1  0
  3  2  1  0
 23 24  1  0
 26  3  2  0
 24 25  1  0
 26 27  1  0
  5 10  1  0
  3  4  1  0
  2  1  1  0
 27 29  1  0
 10 11  1  0
 12 46  1  0
 13 47  1  0
  5 33  1  6
  6 34  1  0
  6 35  1  0
  7 36  1  1
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
  9 42  1  0
 29 57  1  0
 19 49  1  0
 22 53  1  0
 18 48  1  0
 21 50  1  0
 21 51  1  0
 21 52  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 11 43  1  0
 11 44  1  0
 11 45  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      -2.708   0.376  -3.003  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.451   0.738  -1.641  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.129   0.553  -1.325  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.737  -0.642  -0.696  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.744  -1.729  -0.344  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.148  -1.605   1.138  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.154  -2.674   1.616  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.399  -2.516   3.120  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.486  -2.599   0.868  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.170  -3.030  -0.548  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.254  -3.461  -1.901  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.614  -0.796  -0.335  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.548   0.213  -0.576  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.143   1.417  -1.157  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.034   2.432  -1.456  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.001   2.707  -0.516  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.666   3.378   0.666  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.398   3.818   0.927  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.634   3.641   1.629  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.964   3.270   1.406  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.006   3.513   2.458  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.303   2.627   0.206  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.335   2.366  -0.782  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.739   1.675  -2.059  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.930   2.244  -2.592  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.200   1.589  -1.525  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.643   2.877  -2.087  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.237   3.061  -3.131  0.00  0.00           O+0
HETATM   29  O   UNK     0      -0.332   3.894  -1.254  0.00  0.00           O+0
HETATM   30  H   UNK     0      -3.561   0.966  -3.351  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.980  -0.682  -3.057  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.860   0.566  -3.670  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.640  -1.640  -0.965  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.561  -0.604   1.324  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.249  -1.694   1.763  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.725  -3.670   1.454  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.839  -1.539   3.351  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.081  -3.290   3.487  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.462  -2.607   3.679  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.922  -1.596   0.933  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.364  -2.850  -0.190  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.207  -3.309   1.286  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.301  -3.558  -2.205  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.731  -2.769  -2.568  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.779  -4.442  -1.977  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.942  -1.715   0.151  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.583   0.042  -0.292  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.870   3.747   0.105  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.346   4.144   2.549  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.764   4.402   3.050  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.071   2.649   3.126  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.987   3.684   2.003  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.336   2.326   0.033  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.971   1.762  -2.832  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.914   0.611  -1.868  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.851   3.209  -2.494  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.716   4.678  -1.707  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    3    1                                                       
CONECT    3    2   26    4                                                  
CONECT    4    5   12    3                                                  
CONECT    5    4    6   10   33                                             
CONECT    6    5    7   34   35                                             
CONECT    7    6    8    9   36                                             
CONECT    8    7   37   38   39                                             
CONECT    9    7   40   41   42                                             
CONECT   10    5   11                                                       
CONECT   11   10   43   44   45                                             
CONECT   12   13    4   46                                                  
CONECT   13   12   14   47                                                  
CONECT   14   15   13   26                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   19   18                                                  
CONECT   18   17   48                                                       
CONECT   19   17   20   49                                                  
CONECT   20   19   22   21                                                  
CONECT   21   20   50   51   52                                             
CONECT   22   20   23   53                                                  
CONECT   23   22   16   24                                                  
CONECT   24   23   25   54   55                                             
CONECT   25   24   56                                                       
CONECT   26   14    3   27                                                  
CONECT   27   28   26   29                                                  
CONECT   28   27                                                            
CONECT   29   27   57                                                       
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    5                                                            
CONECT   34    6                                                            
CONECT   35    6                                                            
CONECT   36    7                                                            
CONECT   37    8                                                            
CONECT   38    8                                                            
CONECT   39    8                                                            
CONECT   40    9                                                            
CONECT   41    9                                                            
CONECT   42    9                                                            
CONECT   43   11                                                            
CONECT   44   11                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   13                                                            
CONECT   48   18                                                            
CONECT   49   19                                                            
CONECT   50   21                                                            
CONECT   51   21                                                            
CONECT   52   21                                                            
CONECT   53   22                                                            
CONECT   54   24                                                            
CONECT   55   24                                                            
CONECT   56   25                                                            
CONECT   57   29                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  116    0
END

RDKit          3D

57 58  0  0  0  0  0  0  0  0999 V2000
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   -2.4514    0.7376   -1.6406 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9799   -0.6822   -3.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7247   -3.6699    1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8387   -1.5394    3.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0814   -3.2900    3.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4618   -2.6071    3.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9222   -1.5963    0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3638   -2.8504   -0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2073   -3.3090    1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3010   -3.5580   -2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7312   -2.7690   -2.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792   -4.4422   -1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9419   -1.7151    0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828    0.0418   -0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703    3.7472    0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460    4.1436    2.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7641    4.4016    3.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    2.6490    3.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9874    3.6838    2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3361    2.3258    0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9708    1.7619   -2.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9142    0.6114   -1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8509    3.2087   -2.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158    4.6784   -1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
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 11 45  1  0
M  END

View in JSmol

Synonyms

Value	Source
6-[2-Hydroxy-6-(hydroxymethyl)-4-methylphenoxy]-2-methoxy-3-[(1S)-1-methoxy-3-methylbutyl]benzoate	Generator

Chemical Formula

C₂₂H₂₈O₇

Average Mass

404.4590 Da

Monoisotopic Mass

404.18350 Da

IUPAC Name

6-[2-hydroxy-6-(hydroxymethyl)-4-methylphenoxy]-2-methoxy-3-[(1S)-1-methoxy-3-methylbutyl]benzoic acid

Traditional Name

6-[2-hydroxy-6-(hydroxymethyl)-4-methylphenoxy]-2-methoxy-3-[(1S)-1-methoxy-3-methylbutyl]benzoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C1=C(OC([H])([H])[H])C(=C([H])C([H])=C1OC1=C(O[H])C([H])=C(C([H])=C1C([H])([H])O[H])C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C22H28O7/c1-12(2)8-18(27-4)15-6-7-17(19(22(25)26)21(15)28-5)29-20-14(11-23)9-13(3)10-16(20)24/h6-7,9-10,12,18,23-24H,8,11H2,1-5H3,(H,25,26)/t18-/m0/s1

InChI Key

FWUCJPCZVONVMT-SFHVURJKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Penicillium sp. MA-37	JEOL database	Zhang, Y., et al, J. Nat. Prod. 75, 1888 (2012)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.51	ALOGPS
logP	3.96	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.18	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	109.52 m³·mol⁻¹	ChemAxon
Polarizability	43.57 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

29215273

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

38351229

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang, Y., et al. (2012). Zhang, Y., et al, J. Nat. Prod. 75, 1888 (2012). J. Nat. Prod..

Showing NP-Card for 7-O-methylhydroxytenellic acid B. (NP0037032)

MOL for NP0037032 (7-O-methylhydroxytenellic acid B.)

3D MOL for NP0037032 (7-O-methylhydroxytenellic acid B.)

3D SDF for NP0037032 (7-O-methylhydroxytenellic acid B.)

3D-SDF for NP0037032 (7-O-methylhydroxytenellic acid B.)

PDB for NP0037032 (7-O-methylhydroxytenellic acid B.)

3D PDB for NP0037032 (7-O-methylhydroxytenellic acid B.)

SMILES for NP0037032 (7-O-methylhydroxytenellic acid B.)

INCHI for NP0037032 (7-O-methylhydroxytenellic acid B.)

Structure for NP0037032 (7-O-methylhydroxytenellic acid B.)

3D Structure for NP0037032 (7-O-methylhydroxytenellic acid B.)