NP-MRD: Showing NP-Card for Talarohydrazone B (NP0332676)

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Record Information

Version

2.0

Created at

2024-03-18 14:46:57 UTC

Updated at

2024-11-01 01:38:15 UTC

NP-MRD ID

NP0332676

Natural Product DOI

https://doi.org/10.57994/1936

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Talarohydrazone B

Description

Talarohydrazone B belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group. Talarohydrazone B was first documented in 2024 (PMID: 38662578). Based on a literature review very few articles have been published on Talarohydrazone B.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03182414462D          

 41 44  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0980   -1.0942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283   -1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461   -2.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663   -2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966   -2.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   -3.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182   -4.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004   -4.8272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943   -3.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764   -3.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889   -2.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408   -1.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 15  2  0  0  0  0
  3 16  1  1  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 18 28  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  3 29  1  0  0  0  0
 29 30  2  0  0  0  0
 17 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 33 41  1  0  0  0  0
M  END


  Mrv2104 03182414462D          

 41 44  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0980   -1.0942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283   -1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461   -2.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663   -2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966   -2.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   -3.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182   -4.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004   -4.8272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943   -3.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764   -3.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889   -2.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408   -1.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 15  2  0  0  0  0
  3 16  1  1  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 18 28  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  3 29  1  0  0  0  0
 29 30  2  0  0  0  0
 17 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 33 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332676

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(N\N=C2\C(=O)[C@@](C)(OC(=O)C3=C(O)C=C(O)C=C3C)C(=O)C3=C2C=C(OC3)\C=C\C(O)=O)C=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H24N2O11/c1-13-8-15(32)9-20(33)23(13)27(38)41-28(2)25(36)18-12-40-16(5-7-22(34)35)11-17(18)24(26(28)37)30-29-19-6-4-14(31)10-21(19)39-3/h4-11,29,31-33H,12H2,1-3H3,(H,34,35)/b7-5+,30-24+/t28-/m0/s1

> <INCHI_KEY>
UURUKTZSZGGTLN-ULBYTOQGSA-N

> <FORMULA>
C28H24N2O11

> <MOLECULAR_WEIGHT>
564.503

> <EXACT_MASS>
564.138009601

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
53.36686488855439

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-[(5E,7S)-7-(2,4-dihydroxy-6-methylbenzoyloxy)-5-[2-(4-hydroxy-2-methoxyphenyl)hydrazin-1-ylidene]-7-methyl-6,8-dioxo-5,6,7,8-tetrahydro-1H-isochromen-3-yl]prop-2-enoic acid

> <JCHEM_LOGP>
5.010778675000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.527598379625472

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.518526075189897

> <JCHEM_PKA_STRONGEST_BASIC>
0.7755447274558436

> <JCHEM_POLAR_SURFACE_AREA>
201.28

> <JCHEM_REFRACTIVITY>
146.96429999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-[(5E,7S)-7-(2,4-dihydroxy-6-methylbenzoyloxy)-5-[2-(4-hydroxy-2-methoxyphenyl)hydrazin-1-ylidene]-7-methyl-6,8-dioxo-1H-isochromen-3-yl]prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-MAR-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-MAR-24         0                                  
HETATM    1  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.183  -2.043   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.173  -3.222   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.646  -4.669   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.870  -4.937   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.860  -3.757   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.397  -6.384   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.407  -7.564   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.934  -9.011   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.109  -7.296   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.636  -5.849   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.153  -5.582   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.689  -2.955   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.807  -3.757   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4   16   29                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    6   14                                                  
CONECT   14   13                                                            
CONECT   15    5                                                            
CONECT   16    3                                                            
CONECT   17    2   18   31                                                  
CONECT   18   17   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   20   27                                                       
CONECT   27   26   28                                                       
CONECT   28   18   27   29                                                  
CONECT   29   28    3   30                                                  
CONECT   30   29                                                            
CONECT   31   17   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   41                                                  
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   33                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₂₄N₂O₁₁

Average Mass

564.5030 Da

Monoisotopic Mass

564.13801 Da

IUPAC Name

(2E)-3-[(5E,7S)-7-(2,4-dihydroxy-6-methylbenzoyloxy)-5-[2-(4-hydroxy-2-methoxyphenyl)hydrazin-1-ylidene]-7-methyl-6,8-dioxo-5,6,7,8-tetrahydro-1H-isochromen-3-yl]prop-2-enoic acid

Traditional Name

(2E)-3-[(5E,7S)-7-(2,4-dihydroxy-6-methylbenzoyloxy)-5-[2-(4-hydroxy-2-methoxyphenyl)hydrazin-1-ylidene]-7-methyl-6,8-dioxo-1H-isochromen-3-yl]prop-2-enoic acid

CAS Registry Number

Not Available

SMILES

COC1=C(N\N=C2\C(=O)[C@@](C)(OC(=O)C3=C(O)C=C(O)C=C3C)C(=O)C3=C2C=C(OC3)\C=C\C(O)=O)C=CC(O)=C1

InChI Identifier

InChI=1S/C28H24N2O11/c1-13-8-15(32)9-20(33)23(13)27(38)41-28(2)25(36)18-12-40-16(5-7-22(34)35)11-17(18)24(26(28)37)30-29-19-6-4-14(31)10-21(19)39-3/h4-11,29,31-33H,12H2,1-3H3,(H,34,35)/b7-5+,30-24+/t28-/m0/s1

InChI Key

UURUKTZSZGGTLN-ULBYTOQGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	bx_wwx@163.com	Ocean University of China	Wenxue Wang	2024-03-18	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	bx_wwx@163.com	Ocean University of China	Wenxue Wang	2024-03-18	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	bx_wwx@163.com	Ocean University of China	Wenxue Wang	2024-03-18	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	bx_wwx@163.com	Ocean University of China	Wenxue Wang	2024-03-18	View Spectrum
1D_ NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	bx_wwx@163.com	Ocean University of China	Wenxue Wang	2024-03-18	View Spectrum
1D_ NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	bx_wwx@163.com	Ocean University of China	Wenxue Wang	2024-03-18	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500, C2D6OS, simulated)	bx_wwx@163.com	Ocean University of China	Wenxue Wang	2024-03-18	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
amestolkiae		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

p-Hydroxybenzoic acid alkyl esters

Alternative Parents

Substituents

P-hydroxybenzoic acid alkyl ester
O-hydroxybenzoic acid ester
Salicylic acid or derivatives
Methoxyphenol
Phenoxy compound
Methoxybenzene
Phenylhydrazine
Phenol ether
M-cresol
Benzoyl
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Alpha-acyloxy ketone
Phenol
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Alpha-branched alpha,beta-unsaturated-ketone
Pyran
Dicarboxylic acid or derivatives
Vinylogous acid
Alpha,beta-unsaturated ketone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Enone
Acryloyl-group
Cyclic ketone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Hydrazone
Ether
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen 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
logP	5.01	ChemAxon
pKa (Strongest Acidic)	3.52	ChemAxon
pKa (Strongest Basic)	0.78	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	201.28 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	146.96 m³·mol⁻¹	ChemAxon
Polarizability	53.37 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wu J, Wang W, Yang Y, Shah M, Peng J, Zhou L, Zhang G, Che Q, Li J, Zhu T, Li D: Phenylhydrazone Alkaloids from the Deep-Sea Cold Seep Derived Fungus Talaromyces amestolkiae HDN21-0307. J Nat Prod. 2024 May 24;87(5):1407-1415. doi: 10.1021/acs.jnatprod.4c00132. Epub 2024 Apr 25. [PubMed:38662578 ]

Showing NP-Card for Talarohydrazone B (NP0332676)

MOL for NP0332676 (Talarohydrazone B)

3D MOL for NP0332676 (Talarohydrazone B)

3D SDF for NP0332676 (Talarohydrazone B)

3D-SDF for NP0332676 (Talarohydrazone B)

PDB for NP0332676 (Talarohydrazone B)

3D PDB for NP0332676 (Talarohydrazone B)

SMILES for NP0332676 (Talarohydrazone B)

INCHI for NP0332676 (Talarohydrazone B)

Structure for NP0332676 (Talarohydrazone B)

3D Structure for NP0332676 (Talarohydrazone B)