NP-MRD: Showing NP-Card for Talarohydrazone D (NP0332678)

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Record Information

Version

2.0

Created at

2024-03-18 14:51:32 UTC

Updated at

2024-11-01 01:38:18 UTC

NP-MRD ID

NP0332678

Natural Product DOI

https://doi.org/10.57994/1938

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Talarohydrazone D

Description

Talarohydrazone D belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position. Based on a literature review very few articles have been published on Talarohydrazone D.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03182414512D          

 24 26  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    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
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    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
    0.7145   -1.2375    0.0000 C   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
    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 O   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  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  3  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  8 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  2  0  0  0  0
  5 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
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332678

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(N\N=C2\C=CC3=C(C(O)=CC(O)=C3)C2=O)C=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14N2O5/c1-24-15-8-10(20)3-5-12(15)18-19-13-4-2-9-6-11(21)7-14(22)16(9)17(13)23/h2-8,18,20-22H,1H3/b19-13-

> <INCHI_KEY>
GEVUNFPZAFAXLN-UYRXBGFRSA-N

> <FORMULA>
C17H14N2O5

> <MOLECULAR_WEIGHT>
326.308

> <EXACT_MASS>
326.090271559

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
32.81412156154949

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-6,8-dihydroxy-2-[2-(4-hydroxy-2-methoxyphenyl)hydrazin-1-ylidene]-1,2-dihydronaphthalen-1-one

> <JCHEM_LOGP>
3.902796521333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.22768188503951

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.682349111336321

> <JCHEM_PKA_STRONGEST_BASIC>
1.6445561297025169

> <JCHEM_POLAR_SURFACE_AREA>
111.38000000000001

> <JCHEM_REFRACTIVITY>
90.30859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-6,8-dihydroxy-2-[2-(4-hydroxy-2-methoxyphenyl)hydrazin-1-ylidene]naphthalen-1-one

> <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  -4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.000  -3.080   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  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -2.667  -3.080   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      -2.667  -4.620   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4   18                                                       
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15    8                                                       
CONECT   17    2   18   23                                                  
CONECT   18   17    5   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   17   24                                                  
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₁₄N₂O₅

Average Mass

326.3080 Da

Monoisotopic Mass

326.09027 Da

IUPAC Name

(2Z)-6,8-dihydroxy-2-[2-(4-hydroxy-2-methoxyphenyl)hydrazin-1-ylidene]-1,2-dihydronaphthalen-1-one

Traditional Name

(2Z)-6,8-dihydroxy-2-[2-(4-hydroxy-2-methoxyphenyl)hydrazin-1-ylidene]naphthalen-1-one

CAS Registry Number

Not Available

SMILES

COC1=C(N\N=C2\C=CC3=C(C(O)=CC(O)=C3)C2=O)C=CC(O)=C1

InChI Identifier

InChI=1S/C17H14N2O5/c1-24-15-8-10(20)3-5-12(15)18-19-13-4-2-9-6-11(21)7-14(22)16(9)17(13)23/h2-8,18,20-22H,1H3/b19-13-

InChI Key

GEVUNFPZAFAXLN-UYRXBGFRSA-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 naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthols and derivatives

Direct Parent

Naphthols and derivatives

Alternative Parents

Substituents

2-naphthol
Methoxyphenol
Phenoxy compound
Methoxybenzene
Aryl ketone
Phenylhydrazine
Phenol ether
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Alpha-branched alpha,beta-unsaturated-ketone
Beta-hydroxy ketone
Monocyclic benzene moiety
Vinylogous acid
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Ketone
Hydrazone
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	3.9	ChemAxon
pKa (Strongest Acidic)	7.68	ChemAxon
pKa (Strongest Basic)	1.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	111.38 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	90.31 m³·mol⁻¹	ChemAxon
Polarizability	32.81 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

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

Showing NP-Card for Talarohydrazone D (NP0332678)

MOL for NP0332678 (Talarohydrazone D)

3D MOL for NP0332678 (Talarohydrazone D)

3D SDF for NP0332678 (Talarohydrazone D)

3D-SDF for NP0332678 (Talarohydrazone D)

PDB for NP0332678 (Talarohydrazone D)

3D PDB for NP0332678 (Talarohydrazone D)

SMILES for NP0332678 (Talarohydrazone D)

INCHI for NP0332678 (Talarohydrazone D)

Structure for NP0332678 (Talarohydrazone D)

3D Structure for NP0332678 (Talarohydrazone D)