NP-MRD: Showing NP-Card for (1s)-8-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1h-isoquinolin-2-ium (NP0271152)

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Record Information

Version

2.0

Created at

2022-09-08 17:21:02 UTC

Updated at

2022-09-08 17:21:03 UTC

NP-MRD ID

NP0271152

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s)-8-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1h-isoquinolin-2-ium

Description

Oblongine belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. (1s)-8-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1h-isoquinolin-2-ium is found in Berberis heteropoda, Berberis integerrima, Leontice leontopetalum, Litsea cubeba, Stephania cephalantha, Stephania tetrandra, Xylopia parviflora, Zanthoxylum gilletii and Zanthoxylum usambarense. (1s)-8-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1h-isoquinolin-2-ium was first documented in 2004 (PMID: 15081299). Based on a literature review a significant number of articles have been published on Oblongine (PMID: 31135214) (PMID: 27976592) (PMID: 23823874) (PMID: 26627195) (PMID: 21809577).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
    5.0173    2.3776    2.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7085    2.1877    1.8028 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2718    1.0794    1.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1367    0.0687    0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247   -1.0051    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138   -1.0567   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277   -0.0686    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435    1.0066    0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1456    2.0806    1.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285   -0.1227   -0.3754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8743   -0.0767    0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2859    0.2508    0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751    1.5803    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0005    1.9358    0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9840    0.9737    0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3457    1.3404    0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6195   -0.3386    0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2751   -0.6739    0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407   -1.0608   -1.3873 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.1648   -0.4342   -2.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0265   -2.2504   -1.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -1.5252   -2.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072   -2.1923   -1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4797    1.4406    2.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669    2.7846    1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191    3.0969    3.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1722    0.1294    1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3341   -1.7968   -0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    2.8703    1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624    0.9241   -0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4582    0.6642    1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7664   -1.0526    1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9509    2.3627    0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3234    2.9701    0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8887    1.5468    1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4003   -1.0944    0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0724   -1.7386    0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1389   -0.1230   -2.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6023    0.4792   -2.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1835   -1.1302   -3.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9585   -2.5282    0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0836   -2.2861   -1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517   -3.1231   -1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -2.2086   -2.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880   -0.6732   -2.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759   -2.7001   -1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3076   -2.8904   -0.4539 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  2  0
  6 23  1  0
 23 22  1  0
 22 19  1  0
 19 20  1  0
 19 21  1  0
 19 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 10  7  1  0
  7  8  2  0
  8  9  1  0
  8  3  1  0
  7  6  1  0
 18 12  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  5 28  1  0
 23 46  1  0
 23 47  1  0
 22 44  1  0
 22 45  1  0
 20 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 21 43  1  0
 10 30  1  6
 11 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
  9 29  1  0
M  CHG  1  19   1
M  END


  Mrv1652309082219212D          

 23 25  0  0  1  0            999 V2000
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    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  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
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4256    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -0.5558    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  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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
  6 23  1  0  0  0  0
M  CHG  1  19   1
M  END
> <DATABASE_ID>
NP0271152

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C2CC[N+](C)(C)[C@@H](CC3=CC=C(O)C=C3)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-20(2)11-10-14-6-9-17(23-3)19(22)18(14)16(20)12-13-4-7-15(21)8-5-13/h4-9,16H,10-12H2,1-3H3,(H-,21,22)/p+1/t16-/m0/s1

> <INCHI_KEY>
POJZOQWVMMYVBU-INIZCTEOSA-O

> <FORMULA>
C19H24NO3

> <MOLECULAR_WEIGHT>
314.404

> <EXACT_MASS>
314.175070057

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.24266909510585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-8-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium

> <JCHEM_LOGP>
-0.8997060438050789

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.124669793113815

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.204542950053645

> <JCHEM_PKA_STRONGEST_BASIC>
-4.891329086905274

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
103.2867

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-8-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+1
HETATM   20  C   UNK     0       4.528   0.677   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.518  -1.037   0.000  0.00  0.00           C+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
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   23                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    7   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   12                                                       
CONECT   19   10   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23                                                       
CONECT   23   22    6                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

View in JSmol

Synonyms

Value	Source
Oblongine chloride	MeSH
Oblongine chloride, (-)-isomer	MeSH
Oblongine chloride, (+-)-isomer	MeSH

Chemical Formula

C₁₉H₂₄NO₃

Average Mass

314.4040 Da

Monoisotopic Mass

314.17507 Da

IUPAC Name

(1S)-8-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium

Traditional Name

(1S)-8-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium

CAS Registry Number

Not Available

SMILES

COC1=CC=C2CC[N+](C)(C)[C@@H](CC3=CC=C(O)C=C3)C2=C1O

InChI Identifier

InChI=1S/C19H23NO3/c1-20(2)11-10-14-6-9-17(23-3)19(22)18(14)16(20)12-13-4-7-15(21)8-5-13/h4-9,16H,10-12H2,1-3H3,(H-,21,22)/p+1/t16-/m0/s1

InChI Key

POJZOQWVMMYVBU-INIZCTEOSA-O

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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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 heteropoda	LOTUS Database	35616633
Berberis integerrima	LOTUS Database	35616633
Leontice leontopetalum	LOTUS Database	35616633
Litsea cubeba	LOTUS Database	35616633
Stephania cephalantha	LOTUS Database	35616633
Stephania tetrandra	LOTUS Database	35616633
Xylopia parviflora	LOTUS Database	35616633
Zanthoxylum gilletii	LOTUS Database	35616633
Zanthoxylum usambarense	LOTUS Database	35616633

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
Tetrahydroisoquinoline
Anisole
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Tetraalkylammonium salt
Quaternary ammonium salt
Ether
Azacycle
Amine
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic salt
Organic cation
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	-0.9	ChemAxon
pKa (Strongest Acidic)	9.2	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	103.29 m³·mol⁻¹	ChemAxon
Polarizability	34.24 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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

C00025982

Chemspider ID

151607

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

173713

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rukachaisirikul T, Kumjun S, Suebsakwong P, Apiratikul N, Suksamrarn A: A new pyrrole alkaloid from the roots of Cissampelos pareira. Nat Prod Res. 2021 Jan;35(1):80-87. doi: 10.1080/14786419.2019.1614576. Epub 2019 May 28. [PubMed:31135214 ]
Nishiyama Y, Moriyasu M, Ichimaru M, Iwasa K, Kato A, Mathenge SG, Chalo Mutiso PB, Juma FD: Quaternary isoquinoline alkaloids from Xylopia parviflora. Phytochemistry. 2004 Apr;65(7):939-44. doi: 10.1016/j.phytochem.2003.12.010. [PubMed:15081299 ]
Dary C, Bun SS, Herbette G, Mabrouki F, Bun H, Kim S, Jabbour F, Hul S, Baghdikian B, Ollivier E: Chemical profiling of the tuber of Stephania cambodica Gagnep. (Menispermaceae) and analytical control by UHPLC-DAD. Nat Prod Res. 2017 Apr;31(7):802-809. doi: 10.1080/14786419.2016.1247077. Epub 2016 Dec 15. [PubMed:27976592 ]
Yan R, Wang W, Guo J, Liu H, Zhang J, Yang B: Studies on the alkaloids of the bark of Magnolia officinalis: isolation and on-line analysis by HPLC-ESI-MS(n). Molecules. 2013 Jul 3;18(7):7739-50. doi: 10.3390/molecules18077739. [PubMed:23823874 ]
Bajpai V, Singh A, Chandra P, Negi MP, Kumar N, Kumar B: Analysis of phytochemical variations in dioecious Tinospora cordifolia stems using HPLC/QTOF MS/MS and UPLC/QqQLIT -MS/MS. Phytochem Anal. 2016 Mar-Apr;27(2):92-9. doi: 10.1002/pca.2601. Epub 2015 Dec 2. [PubMed:26627195 ]
Lu Z, Zhang Q, Chen R, Yu D: [Study on chemical constituents from branches and leaves of Polyalthia nemoralis]. Zhongguo Zhong Yao Za Zhi. 2011 Apr;36(8):1024-7. [PubMed:21809577 ]
LOTUS database [Link]

Showing NP-Card for (1s)-8-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1h-isoquinolin-2-ium (NP0271152)

MOL for NP0271152 ((1s)-8-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1h-isoquinolin-2-ium)

3D MOL for NP0271152 ((1s)-8-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1h-isoquinolin-2-ium)

3D SDF for NP0271152 ((1s)-8-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1h-isoquinolin-2-ium)

3D-SDF for NP0271152 ((1s)-8-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1h-isoquinolin-2-ium)

PDB for NP0271152 ((1s)-8-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1h-isoquinolin-2-ium)

3D PDB for NP0271152 ((1s)-8-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1h-isoquinolin-2-ium)

SMILES for NP0271152 ((1s)-8-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1h-isoquinolin-2-ium)

INCHI for NP0271152 ((1s)-8-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1h-isoquinolin-2-ium)

Structure for NP0271152 ((1s)-8-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1h-isoquinolin-2-ium)

3D Structure for NP0271152 ((1s)-8-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1h-isoquinolin-2-ium)