NP-MRD: Showing NP-Card for dioncophyllinol b (NP0257619)

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Record Information

Version

2.0

Created at

2022-09-07 22:47:41 UTC

Updated at

2022-09-07 22:47:41 UTC

NP-MRD ID

NP0257619

Secondary Accession Numbers

None

Natural Product Identification

Common Name

dioncophyllinol b

Description

(1R,3R,4R)-7-(1-hydroxy-8-methoxy-6-methylnaphthalen-2-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-4,8-diol belongs to the class of organic compounds known as naphthylisoquinolines. These are polycyclic aromatic compounds containing a naphthalene moiety linked to an isoquinoline through a CC or CN single bond. dioncophyllinol b is found in Triphyophyllum peltatum. Based on a literature review very few articles have been published on (1R,3R,4R)-7-(1-hydroxy-8-methoxy-6-methylnaphthalen-2-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-4,8-diol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082200472D          

 28 31  0  0  1  0            999 V2000
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   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
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    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
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   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
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  1  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
    2.8579   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   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  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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  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
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  6  0  0  0
 11 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  3 28  2  0  0  0  0
  8 28  1  0  0  0  0
M  END

     RDKit          3D

 53 56  0  0  0  0  0  0  0  0999 V2000
    4.9997   -0.4186   -3.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -0.2392   -2.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2838   -0.1031   -0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6088   -0.1477   -0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9414   -0.0140    0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3734   -0.0625    1.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9165    0.1588    1.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5925    0.2028    1.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5728    0.3785    2.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2582    0.4184    1.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036    0.2878    0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5133    0.3844    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9262    1.2974   -0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2372    1.4570   -1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1722    0.6610   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8153   -0.2785    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4853   -0.4087    0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586   -1.3346    1.6939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181   -1.0752    0.9289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5372   -1.9615    2.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0528   -0.2691    1.2685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3642    0.7902    0.3743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8364    0.9277    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6154    0.7396   -0.9322 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9400   -0.3823   -1.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9208    0.1146   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6574   -0.0280   -1.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2640    0.0707    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517    0.2840   -3.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3105   -1.4886   -3.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6121   -0.2053   -4.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4325   -0.2828   -1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8846    0.9062    1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4735   -0.4798    2.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583   -0.7912    0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1682    0.2632    2.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8707    0.4805    3.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171    0.5632    2.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1933    1.9424   -1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5382    2.1825   -1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820   -1.5782    2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2589   -1.7654    0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503   -2.8266    1.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121   -2.3966    2.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1351   -1.3984    2.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8717   -0.8619    1.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0555    1.7529    0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9070    1.6660   -0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3567    1.3993    0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2951   -0.0125   -0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8150    1.6843   -1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2397   -0.1706   -2.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7261   -0.0327   -2.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 28  2  0
 28 26  1  0
 26 27  1  0
 26 11  2  0
 11 10  1  0
 10  9  2  0
  9  8  1  0
  8  7  2  0
  7  5  1  0
  5  6  1  0
  5  4  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 24  1  0
 24 25  1  0
 24 22  1  0
 22 23  1  0
 22 21  1  0
 21 19  1  0
 19 20  1  0
 19 16  1  0
 16 17  2  0
 17 18  1  0
  4  3  1  0
 17 12  1  0
  8 28  1  0
 16 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 27 53  1  0
 10 38  1  0
  9 37  1  0
  7 36  1  0
  6 33  1  0
  6 34  1  0
  6 35  1  0
  4 32  1  0
 13 39  1  0
 14 40  1  0
 24 51  1  6
 25 52  1  0
 22 47  1  1
 23 48  1  0
 23 49  1  0
 23 50  1  0
 21 46  1  0
 19 42  1  6
 20 43  1  0
 20 44  1  0
 20 45  1  0
 18 41  1  0
M  END


  Mrv1652309082200472D          

 28 31  0  0  1  0            999 V2000
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   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
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    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
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   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
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  1  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
    2.8579   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   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  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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  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
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  6  0  0  0
 11 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  3 28  2  0  0  0  0
  8 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0257619

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2C(O)=C(C=CC2=CC(C)=C1)C1=CC=C2[C@@H](O)[C@@H](C)N[C@H](C)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H25NO4/c1-11-9-14-5-6-15(23(27)20(14)18(10-11)28-4)16-7-8-17-19(22(16)26)12(2)24-13(3)21(17)25/h5-10,12-13,21,24-27H,1-4H3/t12-,13-,21+/m1/s1

> <INCHI_KEY>
NNCITNDNYQWFCU-ZNLKAECVSA-N

> <FORMULA>
C23H25NO4

> <MOLECULAR_WEIGHT>
379.456

> <EXACT_MASS>
379.178358289

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
42.185862558542695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3R,4R)-7-(1-hydroxy-8-methoxy-6-methylnaphthalen-2-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-4,8-diol

> <JCHEM_LOGP>
2.737004513114351

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.924662458435856

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.565523012054366

> <JCHEM_PKA_STRONGEST_BASIC>
9.620151431148516

> <JCHEM_POLAR_SURFACE_AREA>
81.95

> <JCHEM_REFRACTIVITY>
109.71330000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
dioncophyllinol B

> <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 -10.010   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       5.335  -7.700   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   28                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   28                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   26                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17                                                            
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   15   25                                                  
CONECT   25   24                                                            
CONECT   26   11   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26    3    8                                                  
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₅NO₄

Average Mass

379.4560 Da

Monoisotopic Mass

379.17836 Da

IUPAC Name

(1R,3R,4R)-7-(1-hydroxy-8-methoxy-6-methylnaphthalen-2-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-4,8-diol

Traditional Name

dioncophyllinol B

CAS Registry Number

Not Available

SMILES

COC1=C2C(O)=C(C=CC2=CC(C)=C1)C1=CC=C2[C@@H](O)[C@@H](C)N[C@H](C)C2=C1O

InChI Identifier

InChI=1S/C23H25NO4/c1-11-9-14-5-6-15(23(27)20(14)18(10-11)28-4)16-7-8-17-19(22(16)26)12(2)24-13(3)21(17)25/h5-10,12-13,21,24-27H,1-4H3/t12-,13-,21+/m1/s1

InChI Key

NNCITNDNYQWFCU-ZNLKAECVSA-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, 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
Triphyophyllum peltatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthylisoquinolines. These are polycyclic aromatic compounds containing a naphthalene moiety linked to an isoquinoline through a CC or CN single bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Naphthylisoquinolines

Direct Parent

Naphthylisoquinolines

Alternative Parents

Substituents

Naphthylisoquinoline
1-naphthol
Naphthalene
Tetrahydroisoquinoline
Anisole
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Aralkylamine
Benzenoid
1,2-aminoalcohol
Secondary alcohol
Secondary aliphatic amine
Ether
Azacycle
Secondary amine
Hydrocarbon derivative
Alcohol
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Amine
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

naphthalenes (CHEBI:31506 )
isoquinolines (CHEBI:31506 )

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	2.74	ChemAxon
pKa (Strongest Acidic)	7.57	ChemAxon
pKa (Strongest Basic)	9.62	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	81.95 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	109.71 m³·mol⁻¹	ChemAxon
Polarizability	42.19 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

391874

KEGG Compound ID

C12341

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

443775

PDB ID

Not Available

ChEBI ID

31506

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for dioncophyllinol b (NP0257619)

MOL for NP0257619 (dioncophyllinol b)

3D MOL for NP0257619 (dioncophyllinol b)

3D SDF for NP0257619 (dioncophyllinol b)

3D-SDF for NP0257619 (dioncophyllinol b)

PDB for NP0257619 (dioncophyllinol b)

3D PDB for NP0257619 (dioncophyllinol b)

SMILES for NP0257619 (dioncophyllinol b)

INCHI for NP0257619 (dioncophyllinol b)

Structure for NP0257619 (dioncophyllinol b)

3D Structure for NP0257619 (dioncophyllinol b)