NP-MRD: Showing NP-Card for 5'-O-demethylhamatinine (NP0025326)

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Record Information

Version

2.0

Created at

2021-06-19 17:28:39 UTC

Updated at

2021-06-29 23:50:12 UTC

NP-MRD ID

NP0025326

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5'-O-demethylhamatinine

Provided By

JEOL Database JEOL Logo

Description

5'-O-demethylhamatinine is found in Ancistrocladus congolensis. 5'-O-demethylhamatinine was first documented in 2008 (Bringmann, G., et al.). Based on a literature review very few articles have been published on (3S)-1,3-Dimethyl-5-(2-methyl-4-methoxy-5-hydroxy-1-naphthyl)-8-methoxy-3,4-dihydroisoquinoline-6-ol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119283D          

 54 57  0  0  0  0            999 V2000
    2.3682    3.1886   -5.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205    2.9234   -4.9861 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235    2.2190   -3.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2878    1.7461   -3.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295    1.0715   -1.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4351    0.6483   -1.4865 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0138    0.8547   -1.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9769    0.1257   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934   -1.2768   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292   -2.0537   -1.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7604   -1.9732    1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115   -1.3073    2.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8874   -1.9537    3.6255 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6084   -3.3504    3.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109    0.1039    2.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    0.8504    3.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2732    0.2668    4.8933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4736    2.2289    3.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5012    2.9213    2.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7857    2.2737   -1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2678    1.8860   -3.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3742   -3.5612    3.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  2  0  0  0  0
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  5  4  1  0  0  0  0
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M  END

     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
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    0.7934   -1.2768   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7604   -1.9732    1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2732    0.2668    4.8933 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3379    2.2274    1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192119283D          

 54 57  0  0  0  0            999 V2000
    2.3682    3.1886   -5.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205    2.9234   -4.9861 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235    2.2190   -3.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2295    1.0715   -1.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4351    0.6483   -1.4865 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0138    0.8547   -1.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5070   -1.9259   -1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3996   -3.9128    3.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290   -0.6887    4.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5988    2.7524    4.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6480    3.9979    2.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652    2.8176    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6268    2.3458   -5.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9719    1.7855   -5.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134    3.5359   -5.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316    3.3305   -1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7518    2.1784    0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3972    3.1487   -1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2945    1.3925   -1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9853    0.2739   -1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4502    1.1215   -0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0  0  0  0
 12 15  1  0  0  0  0
 21  8  1  0  0  0  0
 23 24  1  0  0  0  0
  5  4  1  0  0  0  0
 21 15  2  0  0  0  0
 24 26  2  0  0  0  0
 15 16  1  0  0  0  0
 22  7  1  0  0  0  0
 16 18  2  0  0  0  0
 26 27  1  0  0  0  0
 18 19  1  0  0  0  0
  7  5  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 27 29  1  0  0  0  0
  5  6  1  0  0  0  0
 29 22  1  0  0  0  0
  3  2  1  0  0  0  0
 24 25  1  0  0  0  0
  7  8  1  0  0  0  0
 27 28  1  0  0  0  0
  4  3  2  0  0  0  0
  2  1  1  0  0  0  0
  8  9  2  0  0  0  0
 16 17  1  0  0  0  0
 22 23  2  0  0  0  0
 12 13  1  0  0  0  0
  9 11  1  0  0  0  0
 13 14  1  0  0  0  0
  3 23  1  0  0  0  0
  9 10  1  0  0  0  0
  4 33  1  0  0  0  0
 27 49  1  1  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 11 38  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
  6 34  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
 17 42  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025326

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C([H])C2=C1C(OC([H])([H])[H])=C([H])C(=C2C1=C(O[H])C([H])=C(OC([H])([H])[H])C2=C1C([H])([H])[C@@]([H])(N=C2C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H25NO4/c1-12-9-19(28-4)23-15(7-6-8-17(23)26)21(12)24-16-10-13(2)25-14(3)22(16)20(29-5)11-18(24)27/h6-9,11,13,26-27H,10H2,1-5H3/t13-/m0/s1

> <INCHI_KEY>
GPWAEBFQEPWECQ-ZDUSSCGKSA-N

> <FORMULA>
C24H25NO4

> <MOLECULAR_WEIGHT>
391.467

> <EXACT_MASS>
391.178358289

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
43.77568531038302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-5-(5-hydroxy-4-methoxy-2-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-3,4-dihydroisoquinolin-6-ol

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
4.451344778

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.44386655921276

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.7906411487736

> <JCHEM_PKA_STRONGEST_BASIC>
5.669008565172611

> <JCHEM_POLAR_SURFACE_AREA>
71.28

> <JCHEM_REFRACTIVITY>
114.65880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-5-(5-hydroxy-4-methoxy-2-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-3,4-dihydroisoquinolin-6-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
    2.3682    3.1886   -5.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205    2.9234   -4.9861 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235    2.2190   -3.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2878    1.7461   -3.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295    1.0715   -1.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4351    0.6483   -1.4865 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0138    0.8547   -1.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9769    0.1257   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934   -1.2768   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292   -2.0537   -1.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7604   -1.9732    1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115   -1.3073    2.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8874   -1.9537    3.6255 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6084   -3.3504    3.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109    0.1039    2.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    0.8504    3.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2732    0.2668    4.8933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4736    2.2289    3.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5012    2.9213    2.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3379    2.2274    1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419    0.8222    1.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1646    1.3511   -1.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1114    1.9915   -3.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365    2.3819   -3.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843    2.5213   -5.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071    2.5699   -3.0646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3822    2.4186   -1.6109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7857    2.2737   -1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5252    1.1974   -1.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667    3.7615   -6.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123    3.7994   -4.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8659    2.2594   -5.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2678    1.8860   -3.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.2652   -0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -3.1272   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5070   -1.9259   -1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   -1.7289   -1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163   -3.0488    1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862   -3.6759    4.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742   -3.5612    3.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996   -3.9128    3.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290   -0.6887    4.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5988    2.7524    4.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6480    3.9979    2.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652    2.8176    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6268    2.3458   -5.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9719    1.7855   -5.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134    3.5359   -5.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316    3.3305   -1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7518    2.1784    0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3972    3.1487   -1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2945    1.3925   -1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9853    0.2739   -1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4502    1.1215   -0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0
 12 15  1  0
 21  8  1  0
 23 24  1  0
  5  4  1  0
 21 15  2  0
 24 26  2  0
 15 16  1  0
 22  7  1  0
 16 18  2  0
 26 27  1  0
 18 19  1  0
  7  5  2  0
 19 20  2  0
 20 21  1  0
 27 29  1  0
  5  6  1  0
 29 22  1  0
  3  2  1  0
 24 25  1  0
  7  8  1  0
 27 28  1  0
  4  3  2  0
  2  1  1  0
  8  9  2  0
 16 17  1  0
 22 23  2  0
 12 13  1  0
  9 11  1  0
 13 14  1  0
  3 23  1  0
  9 10  1  0
  4 33  1  0
 27 49  1  1
 29 53  1  0
 29 54  1  0
 11 38  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
  6 34  1  0
 25 46  1  0
 25 47  1  0
 25 48  1  0
 28 50  1  0
 28 51  1  0
 28 52  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 17 42  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       2.368   3.189  -5.616  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.121   2.923  -4.986  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.123   2.219  -3.813  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.288   1.746  -3.204  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.229   1.071  -1.984  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.435   0.648  -1.486  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.014   0.855  -1.313  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.977   0.126  -0.020  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.793  -1.277  -0.024  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.629  -2.054  -1.307  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.760  -1.973   1.189  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.912  -1.307   2.407  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.887  -1.954   3.626  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.608  -3.350   3.636  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.111   0.104   2.448  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.282   0.850   3.650  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.273   0.267   4.893  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.474   2.229   3.662  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.501   2.921   2.466  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.338   2.227   1.268  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.142   0.822   1.219  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.165   1.351  -1.915  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.111   1.992  -3.178  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.437   2.382  -3.769  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.584   2.521  -5.266  0.00  0.00           C+0
HETATM   26  N   UNK     0      -2.507   2.570  -3.065  0.00  0.00           N+0
HETATM   27  C   UNK     0      -2.382   2.419  -1.611  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.786   2.274  -1.032  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.525   1.197  -1.270  0.00  0.00           C+0
HETATM   30  H   UNK     0       2.167   3.761  -6.526  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.012   3.799  -4.974  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.866   2.259  -5.912  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.268   1.886  -3.648  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.300   0.265  -0.602  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.523  -3.127  -1.117  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.507  -1.926  -1.948  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.269  -1.729  -1.841  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.616  -3.049   1.154  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.586  -3.676   4.681  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.374  -3.561   3.202  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.400  -3.913   3.131  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.129  -0.689   4.753  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.599   2.752   4.605  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.648   3.998   2.460  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.365   2.818   0.353  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.627   2.346  -5.552  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.972   1.786  -5.794  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.313   3.536  -5.571  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.932   3.330  -1.197  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.752   2.178   0.058  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.397   3.149  -1.278  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.295   1.393  -1.439  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.985   0.274  -1.643  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.450   1.121  -0.181  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    3    1                                                       
CONECT    3    2    4   23                                                  
CONECT    4    5    3   33                                                  
CONECT    5    4    7    6                                                  
CONECT    6    5   34                                                       
CONECT    7   22    5    8                                                  
CONECT    8   21    7    9                                                  
CONECT    9    8   11   10                                                  
CONECT   10    9   35   36   37                                             
CONECT   11   12    9   38                                                  
CONECT   12   11   15   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   39   40   41                                             
CONECT   15   12   21   16                                                  
CONECT   16   15   18   17                                                  
CONECT   17   16   42                                                       
CONECT   18   16   19   43                                                  
CONECT   19   18   20   44                                                  
CONECT   20   19   21   45                                                  
CONECT   21    8   15   20                                                  
CONECT   22    7   29   23                                                  
CONECT   23   24   22    3                                                  
CONECT   24   23   26   25                                                  
CONECT   25   24   46   47   48                                             
CONECT   26   24   27                                                       
CONECT   27   26   29   28   49                                             
CONECT   28   27   50   51   52                                             
CONECT   29   27   22   53   54                                             
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    4                                                            
CONECT   34    6                                                            
CONECT   35   10                                                            
CONECT   36   10                                                            
CONECT   37   10                                                            
CONECT   38   11                                                            
CONECT   39   14                                                            
CONECT   40   14                                                            
CONECT   41   14                                                            
CONECT   42   17                                                            
CONECT   43   18                                                            
CONECT   44   19                                                            
CONECT   45   20                                                            
CONECT   46   25                                                            
CONECT   47   25                                                            
CONECT   48   25                                                            
CONECT   49   27                                                            
CONECT   50   28                                                            
CONECT   51   28                                                            
CONECT   52   28                                                            
CONECT   53   29                                                            
CONECT   54   29                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  114    0
END

RDKit          3D

54 57  0  0  0  0  0  0  0  0999 V2000
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    1.1419    0.8222    1.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1646    1.3511   -1.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1114    1.9915   -3.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5843    2.5213   -5.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071    2.5699   -3.0646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3822    2.4186   -1.6109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7857    2.2737   -1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5252    1.1974   -1.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667    3.7615   -6.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123    3.7994   -4.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8659    2.2594   -5.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2678    1.8860   -3.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.2652   -0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -3.1272   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5070   -1.9259   -1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   -1.7289   -1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163   -3.0488    1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862   -3.6759    4.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742   -3.5612    3.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996   -3.9128    3.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290   -0.6887    4.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5988    2.7524    4.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6480    3.9979    2.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652    2.8176    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6268    2.3458   -5.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9719    1.7855   -5.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134    3.5359   -5.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316    3.3305   -1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7518    2.1784    0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3972    3.1487   -1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2945    1.3925   -1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9853    0.2739   -1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4502    1.1215   -0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0
 12 15  1  0
 21  8  1  0
 23 24  1  0
  5  4  1  0
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 22  7  1  0
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 18 19  1  0
  7  5  2  0
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 27 29  1  0
  5  6  1  0
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  3  2  1  0
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  7  8  1  0
 27 28  1  0
  4  3  2  0
  2  1  1  0
  8  9  2  0
 16 17  1  0
 22 23  2  0
 12 13  1  0
  9 11  1  0
 13 14  1  0
  3 23  1  0
  9 10  1  0
  4 33  1  0
 27 49  1  1
 29 53  1  0
 29 54  1  0
 11 38  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
  6 34  1  0
 25 46  1  0
 25 47  1  0
 25 48  1  0
 28 50  1  0
 28 51  1  0
 28 52  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 17 42  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₅NO₄

Average Mass

391.4670 Da

Monoisotopic Mass

391.17836 Da

IUPAC Name

(3S)-5-(5-hydroxy-4-methoxy-2-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-3,4-dihydroisoquinolin-6-ol

Traditional Name

(3S)-5-(5-hydroxy-4-methoxy-2-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-3,4-dihydroisoquinolin-6-ol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C([H])C2=C1C(OC([H])([H])[H])=C([H])C(=C2C1=C(O[H])C([H])=C(OC([H])([H])[H])C2=C1C([H])([H])[C@@]([H])(N=C2C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C24H25NO4/c1-12-9-19(28-4)23-15(7-6-8-17(23)26)21(12)24-16-10-13(2)25-14(3)22(16)20(29-5)11-18(24)27/h6-9,11,13,26-27H,10H2,1-5H3/t13-/m0/s1

InChI Key

GPWAEBFQEPWECQ-ZDUSSCGKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ancistrocladus congolensis	JEOL database	Bringmann, G., et al, Phytochem. 69, 1065 (2008)

Chemical Taxonomy

Classification

Not classified

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	4.65	ALOGPS
logP	4.45	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	8.79	ChemAxon
pKa (Strongest Basic)	5.67	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	71.28 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	114.66 m³·mol⁻¹	ChemAxon
Polarizability	43.78 Å³	ChemAxon
Number of Rings	4	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

135550838

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Bringmann, G., et al. (2008). Bringmann, G., et al, Phytochem. 69, 1065 (2008). Phytochem..

Showing NP-Card for 5'-O-demethylhamatinine (NP0025326)

MOL for NP0025326 (5'-O-demethylhamatinine)

3D MOL for NP0025326 (5'-O-demethylhamatinine)

3D SDF for NP0025326 (5'-O-demethylhamatinine)

3D-SDF for NP0025326 (5'-O-demethylhamatinine)

PDB for NP0025326 (5'-O-demethylhamatinine)

3D PDB for NP0025326 (5'-O-demethylhamatinine)

SMILES for NP0025326 (5'-O-demethylhamatinine)

INCHI for NP0025326 (5'-O-demethylhamatinine)

Structure for NP0025326 (5'-O-demethylhamatinine)

3D Structure for NP0025326 (5'-O-demethylhamatinine)