NP-MRD: Showing NP-Card for Tenellic acid B (NP0001609)

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Record Information

Version

2.0

Created at

2020-09-23 01:58:28 UTC

Updated at

2021-08-10 02:55:39 UTC

NP-MRD ID

NP0001609

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tenellic acid B

Provided By

NPAtlas

Description

6-(2-Formyl-6-hydroxy-4-methylphenoxy)-3-(1-hydroxy-3-methylbutyl)-2-methoxybenzoic 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. Tenellic acid B is found in Dendrospora tenella. Based on a literature review very few articles have been published on 6-(2-formyl-6-hydroxy-4-methylphenoxy)-3-(1-hydroxy-3-methylbutyl)-2-methoxybenzoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117433D          

 52 53  0  0  0  0            999 V2000
   -1.5355   -3.4154   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656   -2.3212    0.4889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7918   -1.0994   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7430   -0.1330   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1832   -0.3463    0.0258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6267   -1.3408   -0.8766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9675    0.8958   -0.2707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4433    0.7317    0.0147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1169    2.0450   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7401    0.2382    1.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.0643   -0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130    1.2861   -1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0114    0.3126   -0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2729    0.6655   -1.1790 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4643    0.6561   -0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3566   -0.3607   -0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0214   -1.2668   -1.9553 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6074   -0.5091   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553    0.3306    0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4029    0.1852    1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2086    1.3287    0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208    1.4993    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5663   -0.8684   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992   -1.9289   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637   -1.9126    1.1070 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8132   -2.9645   -0.8691 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3425   -0.7437    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8736    1.9267   -1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9795    0.4469    2.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4704   -3.0616   -1.8085 H   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
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  9 37  1  0  0  0  0
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 28 52  1  0  0  0  0
M  END

     RDKit          3D

 52 53  0  0  0  0  0  0  0  0999 V2000
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   -0.7918   -1.0994   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6267   -1.3408   -0.8766 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6074   -0.5091   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4029    0.1852    1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2086    1.3287    0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208    1.4993    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    2.6057    0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0186    2.8988    0.5057 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9795    0.4469    2.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2795   -1.2986   -0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4704   -3.0616   -1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306242117433D          

 52 53  0  0  0  0            999 V2000
   -1.5355   -3.4154   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656   -2.3212    0.4889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7918   -1.0994   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7430   -0.1330   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1832   -0.3463    0.0258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6267   -1.3408   -0.8766 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1364   -1.2249   -2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2795   -1.2986   -0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0915    0.8192    0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4091    0.6388    2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7672   -0.8549    1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5347    1.9971    1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5373    3.2422    1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4704   -3.0616   -1.8085 H   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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 13 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 25  3  1  0  0  0  0
 22 15  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  5 32  1  1  0  0  0
  6 33  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  6  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 23 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001609

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(OC2=C(O[H])C([H])=C(C([H])=C2C([H])=O)C([H])([H])[H])C([H])=C([H])C(=C1OC([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O7/c1-11(2)7-15(23)14-5-6-17(18(21(25)26)20(14)27-4)28-19-13(10-22)8-12(3)9-16(19)24/h5-6,8-11,15,23-24H,7H2,1-4H3,(H,25,26)/t15-/m1/s1

> <INCHI_KEY>
BMVVUSNXBMJARY-UHFFFAOYSA-N

> <FORMULA>
C21H24O7

> <MOLECULAR_WEIGHT>
388.416

> <EXACT_MASS>
388.152203113

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
40.80323357613376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(2-formyl-6-hydroxy-4-methylphenoxy)-3-[(1R)-1-hydroxy-3-methylbutyl]-2-methoxybenzoic acid

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.799138467333334

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.083381801498819

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1782769562133817

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2076082564743693

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
104.53259999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2-formyl-6-hydroxy-4-methylphenoxy)-3-[(1R)-1-hydroxy-3-methylbutyl]-2-methoxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 53  0  0  0  0  0  0  0  0999 V2000
   -1.5355   -3.4154   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656   -2.3212    0.4889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7918   -1.0994   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7430   -0.1330   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1832   -0.3463    0.0258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6267   -1.3408   -0.8766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9675    0.8958   -0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4433    0.7317    0.0147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1169    2.0450   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7401    0.2382    1.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.0643   -0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130    1.2861   -1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0114    0.3126   -0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2729    0.6655   -1.1790 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4643    0.6561   -0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3566   -0.3607   -0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0214   -1.2668   -1.9553 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6074   -0.5091   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553    0.3306    0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4029    0.1852    1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2086    1.3287    0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208    1.4993    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    2.6057    0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0186    2.8988    0.5057 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5663   -0.8684   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992   -1.9289   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637   -1.9126    1.1070 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8132   -2.9645   -0.8691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5648   -3.7654   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390   -4.2516   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808   -3.1650   -1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3425   -0.7437    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3942   -0.9766   -1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8824    1.1059   -1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5541    1.7485    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8001   -0.0542   -0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3851    2.8272   -0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5906    2.4062    0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8736    1.9267   -1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9795    0.4469    2.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6947    0.7164    1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9314   -0.8587    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0204    1.8457   -0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801    2.2579   -1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364   -1.2249   -2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2795   -1.2986   -0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0915    0.8192    0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4091    0.6388    2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7672   -0.8549    1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5347    1.9971    1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5373    3.2422    1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4704   -3.0616   -1.8085 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 13 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25  3  1  0
 22 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  1
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  6
  9 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 17 45  1  0
 18 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 23 51  1  0
 28 52  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.536  -3.415  -0.326  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.166  -2.321   0.489  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.792  -1.099  -0.041  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.743  -0.133  -0.272  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.183  -0.346   0.026  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.627  -1.341  -0.877  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.967   0.896  -0.271  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.443   0.732   0.015  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.117   2.045  -0.322  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.740   0.238   1.387  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.300   1.064  -0.803  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.013   1.286  -1.087  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.011   0.313  -0.859  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.273   0.666  -1.179  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.464   0.656  -0.555  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.357  -0.361  -0.964  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.021  -1.267  -1.955  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.607  -0.509  -0.414  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.055   0.331   0.566  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.403   0.185   1.173  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.209   1.329   0.979  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.921   1.499   0.429  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.145   2.606   0.929  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.019   2.899   0.506  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.566  -0.868  -0.335  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.499  -1.929  -0.022  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.064  -1.913   1.107  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.813  -2.965  -0.869  0.00  0.00           O+0
HETATM   29  H   UNK     0      -2.565  -3.765  -0.132  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.839  -4.252  -0.063  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.481  -3.165  -1.409  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.342  -0.744   1.036  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.394  -0.977  -1.785  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.882   1.106  -1.357  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.554   1.749   0.330  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.800  -0.054  -0.715  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.385   2.827  -0.611  0.00  0.00           H+0
HETATM   38  H   UNK     0      -6.591   2.406   0.635  0.00  0.00           H+0
HETATM   39  H   UNK     0      -6.874   1.927  -1.126  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.979   0.447   2.140  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.695   0.716   1.722  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.931  -0.859   1.411  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.020   1.846  -0.998  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.280   2.258  -1.506  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.136  -1.225  -2.440  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.279  -1.299  -0.740  0.00  0.00           H+0
HETATM   47  H   UNK     0       8.091   0.819   0.568  0.00  0.00           H+0
HETATM   48  H   UNK     0       7.409   0.639   2.194  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.767  -0.855   1.168  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.535   1.997   1.741  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.537   3.242   1.723  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.470  -3.062  -1.809  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6    7   32                                             
CONECT    6    5   33                                                       
CONECT    7    5    8   34   35                                             
CONECT    8    7    9   10   36                                             
CONECT    9    8   37   38   39                                             
CONECT   10    8   40   41   42                                             
CONECT   11    4   12   43                                                  
CONECT   12   11   13   44                                                  
CONECT   13   12   14   25                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   45                                                       
CONECT   18   16   19   46                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   47   48   49                                             
CONECT   21   19   22   50                                                  
CONECT   22   21   23   15                                                  
CONECT   23   22   24   51                                                  
CONECT   24   23                                                            
CONECT   25   13   26    3                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   52                                                       
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    5                                                            
CONECT   33    6                                                            
CONECT   34    7                                                            
CONECT   35    7                                                            
CONECT   36    8                                                            
CONECT   37    9                                                            
CONECT   38    9                                                            
CONECT   39    9                                                            
CONECT   40   10                                                            
CONECT   41   10                                                            
CONECT   42   10                                                            
CONECT   43   11                                                            
CONECT   44   12                                                            
CONECT   45   17                                                            
CONECT   46   18                                                            
CONECT   47   20                                                            
CONECT   48   20                                                            
CONECT   49   20                                                            
CONECT   50   21                                                            
CONECT   51   23                                                            
CONECT   52   28                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  106    0
END

RDKit          3D

52 53  0  0  0  0  0  0  0  0999 V2000
   -1.5355   -3.4154   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656   -2.3212    0.4889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7918   -1.0994   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7430   -0.1330   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1832   -0.3463    0.0258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6267   -1.3408   -0.8766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9675    0.8958   -0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4433    0.7317    0.0147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1169    2.0450   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7401    0.2382    1.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.0643   -0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130    1.2861   -1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0114    0.3126   -0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2729    0.6655   -1.1790 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4643    0.6561   -0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3566   -0.3607   -0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0214   -1.2668   -1.9553 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6074   -0.5091   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553    0.3306    0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4029    0.1852    1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2086    1.3287    0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208    1.4993    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    2.6057    0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0186    2.8988    0.5057 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5663   -0.8684   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992   -1.9289   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637   -1.9126    1.1070 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8132   -2.9645   -0.8691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5648   -3.7654   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390   -4.2516   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808   -3.1650   -1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3425   -0.7437    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3942   -0.9766   -1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8824    1.1059   -1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5541    1.7485    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8001   -0.0542   -0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3851    2.8272   -0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5906    2.4062    0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8736    1.9267   -1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9795    0.4469    2.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6947    0.7164    1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9314   -0.8587    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0204    1.8457   -0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801    2.2579   -1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364   -1.2249   -2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2795   -1.2986   -0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0915    0.8192    0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4091    0.6388    2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7672   -0.8549    1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5347    1.9971    1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5373    3.2422    1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4704   -3.0616   -1.8085 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 13 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25  3  1  0
 22 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  1
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  6
  9 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 17 45  1  0
 18 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 23 51  1  0
 28 52  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
6-(2-Formyl-6-hydroxy-4-methylphenoxy)-3-(1-hydroxy-3-methylbutyl)-2-methoxybenzoate	Generator
Tenellate b	Generator

Chemical Formula

C₂₁H₂₄O₇

Average Mass

388.4160 Da

Monoisotopic Mass

388.15220 Da

IUPAC Name

6-(2-formyl-6-hydroxy-4-methylphenoxy)-3-[(1R)-1-hydroxy-3-methylbutyl]-2-methoxybenzoic acid

Traditional Name

6-(2-formyl-6-hydroxy-4-methylphenoxy)-3-[(1R)-1-hydroxy-3-methylbutyl]-2-methoxybenzoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C1=C(OC2=C(O[H])C([H])=C(C([H])=C2C([H])=O)C([H])([H])[H])C([H])=C([H])C(=C1OC([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C21H24O7/c1-11(2)7-15(23)14-5-6-17(18(21(25)26)20(14)27-4)28-19-13(10-22)8-12(3)9-16(19)24/h5-6,8-11,15,23-24H,7H2,1-4H3,(H,25,26)/t15-/m1/s1

InChI Key

BMVVUSNXBMJARY-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Dendrospora tenella	NPAtlas	10217713

Chemical Taxonomy

Description

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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
Diaryl ether
O-methoxybenzoic acid or derivatives
Benzoic acid or derivatives
Benzoic acid
Hydroxybenzaldehyde
Methoxybenzene
Anisole
Phenol ether
Benzaldehyde
M-cresol
Benzoyl
Phenoxy compound
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Aryl-aldehyde
Toluene
Phenol
1-hydroxy-4-unsubstituted benzenoid
Secondary alcohol
Ether
Carboxylic acid derivative
Carboxylic acid
Aldehyde
Alcohol
Organooxygen compound
Aromatic alcohol
Organic oxygen compound
Organic oxide
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	3.14	ALOGPS
logP	3.8	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.18	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	104.53 m³·mol⁻¹	ChemAxon
Polarizability	40.8 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

NPAtlas ID

NPA006535

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9009431

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10834132

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Tenellic acid B (NP0001609)

MOL for NP0001609 (Tenellic acid B)

3D MOL for NP0001609 (Tenellic acid B)

3D SDF for NP0001609 (Tenellic acid B)

3D-SDF for NP0001609 (Tenellic acid B)

PDB for NP0001609 (Tenellic acid B)

3D PDB for NP0001609 (Tenellic acid B)

SMILES for NP0001609 (Tenellic acid B)

INCHI for NP0001609 (Tenellic acid B)

Structure for NP0001609 (Tenellic acid B)

3D Structure for NP0001609 (Tenellic acid B)