NP-MRD: Showing NP-Card for (-)-Punjabine (NP0068151)

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Record Information

Version

2.0

Created at

2022-04-28 13:09:10 UTC

Updated at

2022-04-28 13:09:10 UTC

NP-MRD ID

NP0068151

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Punjabine

Description

Punjabine belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. (-)-Punjabine is found in Berberis lycium , Cocculus pendulus and Cocculus pendulus (Forsk.) Diels . Based on a literature review very few articles have been published on Punjabine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282215092D          

 44 50  0  0  1  0            999 V2000
    6.4611    0.9845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2813    0.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 44  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652304282215092D          

 44 50  0  0  1  0            999 V2000
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    2.1016    3.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997    2.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1108    4.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7053    5.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5071    6.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016    6.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942    6.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0924    5.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979    5.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    4.3023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034    7.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1108    7.7345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182    2.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0555    1.5566    0.0000 C   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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  2  0  0  0  0
 24 43  1  0  0  0  0
  1 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0068151

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C([C@H](CC3=CC=C(OC4=CC(C=O)=CC=C4O)C=C3)N(C)CC2)C2=C1OC1=CC3=C(C=C1O2)C(=O)N(C)CC3

> <INCHI_IDENTIFIER>
InChI=1S/C35H32N2O7/c1-36-12-11-23-17-31(41-3)33-34(44-30-18-25-22(16-29(30)43-33)10-13-37(2)35(25)40)32(23)26(36)14-20-4-7-24(8-5-20)42-28-15-21(19-38)6-9-27(28)39/h4-9,15-19,26,39H,10-14H2,1-3H3/t26-/m0/s1

> <INCHI_KEY>
WUUQNVFSQHFGSF-SANMLTNESA-N

> <FORMULA>
C35H32N2O7

> <MOLECULAR_WEIGHT>
592.648

> <EXACT_MASS>
592.220951378

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
63.80456359977945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-3-(4-{[(5S)-11-methoxy-6,19-dimethyl-20-oxo-2,13-dioxa-6,19-diazapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(22),3(12),4(9),10,14,16(21)-hexaen-5-yl]methyl}phenoxy)benzaldehyde

> <ALOGPS_LOGP>
5.15

> <JCHEM_LOGP>
4.384460539390111

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.083938348919138

> <JCHEM_PKA_STRONGEST_BASIC>
6.712102293743398

> <JCHEM_POLAR_SURFACE_AREA>
97.77000000000001

> <JCHEM_REFRACTIVITY>
166.822

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3-(4-{[(5S)-11-methoxy-6,19-dimethyl-20-oxo-2,13-dioxa-6,19-diazapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(22),3(12),4(9),10,14,16(21)-hexaen-5-yl]methyl}phenoxy)benzaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  N   UNK     0      12.061   1.838   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      12.431   0.343   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.321  -0.725   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.841  -0.298   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.471   1.197   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.581   2.265   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.211   3.760   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.992   1.624   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.882   0.556   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.252  -0.938   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.732  -1.366   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.142  -2.006   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.663  -1.579   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.293  -0.084   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.403   0.984   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.813   0.343   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.704  -0.725   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.073  -2.220   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.553  -2.647   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.923  -4.142   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.813  -5.210   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.224  -0.298   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.146   1.197   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       0.964   2.265   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       2.443   1.838   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.553   2.906   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.183   4.401   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.704   4.828   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334   6.323   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.443   7.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.923   6.963   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.293   5.468   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.073   8.885   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.183   9.953   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.813  11.448   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.923  12.516   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.403  12.089   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.772  10.594   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.663   9.526   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.033   8.031   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.553  14.011   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.073  14.438   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.594   3.760   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.170   2.906   0.000  0.00  0.00           C+0
CONECT    1    2    6   44                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    4                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14    9                                                       
CONECT   16   14   17   25                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   13   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   17   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   43                                                  
CONECT   25   24   16   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   30   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34   40                                                  
CONECT   40   39                                                            
CONECT   41   36   42                                                       
CONECT   42   41                                                            
CONECT   43   24                                                            
CONECT   44    1                                                            
MASTER        0    0    0    0    0    0    0    0   44    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₃₂N₂O₇

Average Mass

592.6480 Da

Monoisotopic Mass

592.22095 Da

IUPAC Name

4-hydroxy-3-(4-{[(5S)-11-methoxy-6,19-dimethyl-20-oxo-2,13-dioxa-6,19-diazapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(22),3(12),4(9),10,14,16(21)-hexaen-5-yl]methyl}phenoxy)benzaldehyde

Traditional Name

4-hydroxy-3-(4-{[(5S)-11-methoxy-6,19-dimethyl-20-oxo-2,13-dioxa-6,19-diazapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(22),3(12),4(9),10,14,16(21)-hexaen-5-yl]methyl}phenoxy)benzaldehyde

CAS Registry Number

Not Available

SMILES

COC1=CC2=C([C@H](CC3=CC=C(OC4=CC(C=O)=CC=C4O)C=C3)N(C)CC2)C2=C1OC1=CC3=C(C=C1O2)C(=O)N(C)CC3

InChI Identifier

InChI=1S/C35H32N2O7/c1-36-12-11-23-17-31(41-3)33-34(44-30-18-25-22(16-29(30)43-33)10-13-37(2)35(25)40)32(23)26(36)14-20-4-7-24(8-5-20)42-28-15-21(19-38)6-9-27(28)39/h4-9,15-19,26,39H,10-14H2,1-3H3/t26-/m0/s1

InChI Key

WUUQNVFSQHFGSF-SANMLTNESA-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
Berberis lycium	Plant	KNApSAcK
Cocculus pendulus	LOTUS Database	35616633
Cocculus pendulus (Forsk.) Diels	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Benzylisoquinolines

Direct Parent

Benzylisoquinolines

Alternative Parents

Substituents

Benzylisoquinoline
Dibenzo-p-dioxin
Diphenylether
Diaryl ether
Isoquinolone
Tetrahydroisoquinoline
Hydroxybenzaldehyde
Anisole
Benzaldehyde
Benzoyl
Phenoxy compound
Phenol ether
Alkyl aryl ether
Aralkylamine
Aryl-aldehyde
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Amino acid or derivatives
Tertiary aliphatic amine
Carboxamide group
Tertiary amine
Lactam
Carboxylic acid derivative
Azacycle
Ether
Oxacycle
Organic oxide
Organopnictogen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Aldehyde
Organic oxygen compound
Organonitrogen compound
Organooxygen 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	5.15	ALOGPS
logP	4.38	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	6.08	ChemAxon
pKa (Strongest Basic)	6.71	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	97.77 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	166.82 m³·mol⁻¹	ChemAxon
Polarizability	63.8 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	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

C00025987

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

101428301

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Punjabine (NP0068151)

MOL for NP0068151 ((-)-Punjabine)

3D MOL for NP0068151 ((-)-Punjabine)

3D SDF for NP0068151 ((-)-Punjabine)

3D-SDF for NP0068151 ((-)-Punjabine)

PDB for NP0068151 ((-)-Punjabine)

3D PDB for NP0068151 ((-)-Punjabine)

SMILES for NP0068151 ((-)-Punjabine)

INCHI for NP0068151 ((-)-Punjabine)

Structure for NP0068151 ((-)-Punjabine)

3D Structure for NP0068151 ((-)-Punjabine)