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Showing NP-Card for 7-Formyldehydrothalicsimidine (NP0336963)

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Record Information
Version2.0
Created at2024-09-11 08:37:34 UTC
Updated at2024-09-11 08:37:34 UTC
NP-MRD IDNP0336963
Secondary Accession NumbersNone
Natural Product Identification
Common Name7-Formyldehydrothalicsimidine
Description7-Formyldehydrothalicsimidine belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof. 7-Formyldehydrothalicsimidine is a moderately basic compound (based on its pKa). Outside of the human body, 7-formyldehydrothalicsimidine has been detected, but not quantified in, beverages and fruits. This could make 7-formyldehydrothalicsimidine a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336963 (7-Formyldehydrothalicsimidine)


  Mrv0541 02241215472D          

 30 33  0  0  0  0            999 V2000
   -1.0733   -0.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733   -1.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564   -2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591   -1.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591   -0.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564   -0.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733   -0.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733    0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591    0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564    0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.8295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733    2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591    1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678    1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678    0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537    2.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5044    0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    3.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    2.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5044    1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5044    0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7916   -2.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564   -2.8919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916   -0.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099   -0.4069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5099   -1.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747   -3.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  2  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 17  2  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  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
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
Download

3D MOL for NP0336963 (7-Formyldehydrothalicsimidine)

Download
3D SDF for NP0336963 (7-Formyldehydrothalicsimidine)

  Mrv0541 02241215472D          

 30 33  0  0  0  0            999 V2000
   -1.0733   -0.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733   -1.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564   -2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591   -1.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591   -0.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564   -0.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733   -0.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733    0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591    0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564    0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.8295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733    2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591    1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678    1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678    0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537    2.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5044    0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    3.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    2.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5044    1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5044    0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7916   -2.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564   -2.8919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916   -0.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099   -0.4069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5099   -1.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747   -3.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  2  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 17  2  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  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
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0336963

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C=C1OC)C1=C(OC)C(OC)=C(OC)C3=C1C(N(C)CC3)=C2C=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H25NO6/c1-24-8-7-12-18-19(22(29-5)23(30-6)21(12)28-4)14-10-17(27-3)16(26-2)9-13(14)15(11-25)20(18)24/h9-11H,7-8H2,1-6H3

> <INCHI_KEY>
JSQVAGZIQIKFIG-UHFFFAOYSA-N

> <FORMULA>
C23H25NO6

> <MOLECULAR_WEIGHT>
411.4477

> <EXACT_MASS>
411.168187537

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
44.24331441952165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5,14,15,16-pentamethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,8,13(17),14-heptaene-8-carbaldehyde

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
3.0242777106666647

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.3640891650546307

> <JCHEM_POLAR_SURFACE_AREA>
66.46000000000001

> <JCHEM_REFRACTIVITY>
115.5966

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,14,15,16-pentamethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,8,13(17),14-heptaene-8-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336963 (7-Formyldehydrothalicsimidine)
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PDB for NP0336963 (7-Formyldehydrothalicsimidine)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.003  -1.530   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.003  -3.078   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.665  -3.851   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.670  -3.078   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.670  -1.530   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.665  -0.760   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.003  -0.760   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.003   0.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.670   1.548   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.665   0.780   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       3.334   1.548   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       3.334   3.082   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.003   3.848   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.670   3.082   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.660   3.851   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.993   3.082   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.993   1.548   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.660   5.398   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.675   0.775   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.001   6.172   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.334   3.856   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.675   3.082   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.334   0.775   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.675   1.548   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.344  -3.851   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.665  -5.398   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.344  -1.533   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.685  -0.760   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.685  -3.078   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.006  -6.172   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   25                                                  
CONECT    3    2    4   26                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    1    5   10                                                  
CONECT    7    5    8   27                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10   14                                                  
CONECT   10    6    9   17                                                  
CONECT   11    8   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14    9   13   15                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17   21                                                  
CONECT   17   10   16   23                                                  
CONECT   18   15   20                                                       
CONECT   19   11                                                            
CONECT   20   18                                                            
CONECT   21   16   22                                                       
CONECT   22   21                                                            
CONECT   23   17   24                                                       
CONECT   24   23                                                            
CONECT   25    2   29                                                       
CONECT   26    3   30                                                       
CONECT   27    7   28                                                       
CONECT   28   27                                                            
CONECT   29   25                                                            
CONECT   30   26                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

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3D PDB for NP0336963 (7-Formyldehydrothalicsimidine)
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SMILES for NP0336963 (7-Formyldehydrothalicsimidine)
COC1=CC2=C(C=C1OC)C1=C(OC)C(OC)=C(OC)C3=C1C(N(C)CC3)=C2C=O
Download
INCHI for NP0336963 (7-Formyldehydrothalicsimidine)
InChI=1S/C23H25NO6/c1-24-8-7-12-18-19(22(29-5)23(30-6)21(12)28-4)14-10-17(27-3)16(26-2)9-13(14)15(11-25)20(18)24/h9-11H,7-8H2,1-6H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC23H25NO6
Average Mass411.4477 Da
Monoisotopic Mass411.16819 Da
IUPAC Name4,5,14,15,16-pentamethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,8,13(17),14-heptaene-8-carbaldehyde
Traditional Name4,5,14,15,16-pentamethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,8,13(17),14-heptaene-8-carbaldehyde
CAS Registry NumberNot Available
SMILES
COC1=CC2=C(C=C1OC)C1=C(OC)C(OC)=C(OC)C3=C1C(N(C)CC3)=C2C=O
InChI Identifier
InChI=1S/C23H25NO6/c1-24-8-7-12-18-19(22(29-5)23(30-6)21(12)28-4)14-10-17(27-3)16(26-2)9-13(14)15(11-25)20(18)24/h9-11H,7-8H2,1-6H3
InChI KeyJSQVAGZIQIKFIG-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof.
KingdomOrganic compounds  
Super ClassAlkaloids and derivatives  
ClassAporphines  
Sub ClassNot Available
Direct ParentAporphines  
Alternative Parents
Substituents
  • Aporphine
    • 

  • Benzoquinoline
    • 

  • Phenanthrene
    • 

  • Naphthalene
    • 

  • Quinoline
    • 

  • Anisole
    • 

  • Tertiary aliphatic/aromatic amine
    • 

  • Dialkylarylamine
    • 

  • Aryl-aldehyde
    • 

  • Alkyl aryl ether
    • 

  • Aralkylamine
    • 

  • Benzenoid
    • 

  • Vinylogous amide
    • 

  • Tertiary amine
    • 

  • Organoheterocyclic compound
    • 

  • Azacycle
    • 

  • Ether
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Aldehyde
    • 

  • Organic oxide
    • 

  • Amine
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.76ALOGPS
logP3.02ChemAxon
logS-4.5ALOGPS
pKa (Strongest Basic)2.36ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area66.46 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity115.6 m³·mol⁻¹ChemAxon
Polarizability44.24 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0033097  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011092  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound100952373  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available