NP-MRD: Showing NP-Card for Adpressin E (NP0333578)

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Record Information

Version

2.0

Created at

2024-07-08 06:20:03 UTC

Updated at

2025-12-20 15:41:06 UTC

NP-MRD ID

NP0333578

Natural Product DOI

https://doi.org/10.57994/3054

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Adpressin E

Description

Adpressin E 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. Based on a literature review very few articles have been published on Adpressin E.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03222308542D          

 42 49  0  0  1  0            999 V2000
    7.8482    6.3491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    5.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4419    4.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9283    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0389    4.0738    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2407    4.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2825    5.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5899    5.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318    6.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2179    7.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9392    6.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2047    6.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5997    7.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1628    5.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554    5.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8136    4.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5062    4.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1615    3.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0791    4.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3865    4.5821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7461    4.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0430    3.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668    3.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283    5.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552    5.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6234    3.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9774    2.5763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8031    2.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2702    3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    3.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5654    2.3862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5913    3.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2694    4.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0125    5.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0126    1.6859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    4.8020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9673    4.8594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6573    5.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9886    6.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4706    5.3135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1350    5.5309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0426    6.3507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  2  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  4 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
  3 33  1  0  0  0  0
 33 34  1  0  0  0  0
 28 35  2  0  0  0  0
 36  5  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 36 41  1  0  0  0  0
 41  2  1  0  0  0  0
 41  7  1  0  0  0  0
 41 42  1  6  0  0  0
M  END


  Mrv2104 03222308542D          

 42 49  0  0  1  0            999 V2000
    7.8482    6.3491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    5.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4419    4.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9283    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0389    4.0738    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2407    4.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2825    5.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5899    5.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318    6.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2179    7.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9392    6.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2047    6.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5997    7.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1628    5.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554    5.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8136    4.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5062    4.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1615    3.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0791    4.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3865    4.5821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7461    4.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0430    3.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668    3.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283    5.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552    5.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6234    3.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9774    2.5763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8031    2.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2702    3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    3.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5654    2.3862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5913    3.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2694    4.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0125    5.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0126    1.6859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    4.8020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9673    4.8594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6573    5.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9886    6.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4706    5.3135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1350    5.5309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0426    6.3507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  2  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  4 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
  3 33  1  0  0  0  0
 33 34  1  0  0  0  0
 28 35  2  0  0  0  0
 36  5  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 36 41  1  0  0  0  0
 41  2  1  0  0  0  0
 41  7  1  0  0  0  0
 41 42  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0333578

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12[C@H](OC(C)=O)[C@]3(COC(=O)C4=C(O)C=C(C)C(C1=O)=C34)C1=C2C2=C(C)C=C(O)C3=C2C(=C2CCCN2C3=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H23NO9/c1-10-7-14(34)19-21-16(10)22-23-26(36)17-11(2)8-15(35)20-24(17)31(9-40-30(20)39,28(23)41-12(3)33)25(22)27(37)18(21)13-5-4-6-32(13)29(19)38/h7-8,23,28,34-35H,4-6,9H2,1-3H3/t23-,28-,31-/m0/s1

> <INCHI_KEY>
VEXPPMZKLLHABO-UEACAHGMSA-N

> <FORMULA>
C31H23NO9

> <MOLECULAR_WEIGHT>
553.523

> <EXACT_MASS>
553.137281325

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
55.07328149674755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,13S,28S)-8,24-dihydroxy-6,26-dimethyl-4,10,15,22-tetraoxo-11-oxa-21-azaoctacyclo[14.10.1.1^{3,13}.1^{5,9}.0^{2,14}.0^{17,21}.0^{23,27}.0^{13,29}]nonacosa-1(26),2(14),5(29),6,8,16,23(27),24-octaen-28-yl acetate

> <JCHEM_LOGP>
3.5334795066666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.122013476756429

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.352534762644194

> <JCHEM_PKA_STRONGEST_BASIC>
-5.167329532384672

> <JCHEM_POLAR_SURFACE_AREA>
147.51

> <JCHEM_REFRACTIVITY>
145.50399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,13S,28S)-8,24-dihydroxy-6,26-dimethyl-4,10,15,22-tetraoxo-11-oxa-21-azaoctacyclo[14.10.1.1^{3,13}.1^{5,9}.0^{2,14}.0^{17,21}.0^{23,27}.0^{13,29}]nonacosa-1(26),2(14),5(29),6,8,16,23(27),24-octaen-28-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAR-23         0                                  
HETATM    1  O   UNK     0      14.650  11.852   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      14.938  10.191   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.758   8.728   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.800   7.438   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.139   7.604   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.649   8.283   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.727   9.821   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.435  10.657   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.513  12.195   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.607  13.357   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.220  13.032   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.849  12.331   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.719  13.461   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.771  10.793   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.063   9.956   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.985   8.418   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.278   7.581   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.635   6.140   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.614   7.717   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       6.321   8.553   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       5.126   7.582   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.680   6.145   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.218   6.228   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.400  10.091   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.956  10.775   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.364   6.195   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.024   4.809   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.566   4.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.438   6.010   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.974   5.796   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      17.856   4.454   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      17.904   7.029   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.303   8.469   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.690   9.569   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      14.957   3.147   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      13.306   8.964   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      14.872   9.071   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      16.160  10.344   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.779  11.864   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      17.678   9.918   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      13.319  10.324   0.000  0.00  0.00           C+0
HETATM   42  H   UNK     0      13.146  11.855   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   41                                                  
CONECT    3    2    4   33                                                  
CONECT    4    3    5   29                                                  
CONECT    5    4    6   26   36                                             
CONECT    6    5    7   17                                                  
CONECT    7    6    8   41                                                  
CONECT    8    7    9   15                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   24                                                  
CONECT   15   14    8   16                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16    6   18                                                  
CONECT   18   17                                                            
CONECT   19   16   20   23                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   19                                                       
CONECT   24   20   14   25                                                  
CONECT   25   24                                                            
CONECT   26    5   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   35                                                  
CONECT   29   28    4   30                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32    3   34                                                  
CONECT   34   33                                                            
CONECT   35   28                                                            
CONECT   36    5   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36    2    7   42                                             
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₂₃NO₉

Average Mass

553.5230 Da

Monoisotopic Mass

553.13728 Da

IUPAC Name

(3R,13S,28S)-8,24-dihydroxy-6,26-dimethyl-4,10,15,22-tetraoxo-11-oxa-21-azaoctacyclo[14.10.1.1^{3,13}.1^{5,9}.0^{2,14}.0^{17,21}.0^{23,27}.0^{13,29}]nonacosa-1(26),2(14),5(29),6,8,16,23(27),24-octaen-28-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]12[C@H](OC(C)=O)[C@]3(COC(=O)C4=C(O)C=C(C)C(C1=O)=C34)C1=C2C2=C(C)C=C(O)C3=C2C(=C2CCCN2C3=O)C1=O

InChI Identifier

InChI=1S/C31H23NO9/c1-10-7-14(34)19-21-16(10)22-23-26(36)17-11(2)8-15(35)20-24(17)31(9-40-30(20)39,28(23)41-12(3)33)25(22)27(37)18(21)13-5-4-6-32(13)29(19)38/h7-8,23,28,34-35H,4-6,9H2,1-3H3/t23-,28-,31-/m0/s1

InChI Key

VEXPPMZKLLHABO-UEACAHGMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D_DEPT NMR	¹³C NMR Spectrum (1D, 101 MHz, C2D6OS, experimental)	1074560710@qq.com	Huazhong University of Science and Technology	Zheng Meijia	2024-07-08	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, C2D6OS, experimental)	1074560710@qq.com	Huazhong University of Science and Technology	Zheng Meijia	2024-07-08	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)	1074560710@qq.com	Huazhong University of Science and Technology	Zheng Meijia	2024-07-08	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)	1074560710@qq.com	Huazhong University of Science and Technology	Zheng Meijia	2024-07-08	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)	1074560710@qq.com	Huazhong University of Science and Technology	Zheng Meijia	2024-07-08	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)	1074560710@qq.com	Huazhong University of Science and Technology	Zheng Meijia	2024-07-08	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C2D6OS, experimental)	1074560710@qq.com	Huazhong University of Science and Technology	Zheng Meijia	2024-07-08	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound 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
Diterpenoid
Diterpene lactone
Isoquinolone
2-benzopyran
Tetralin
Naphthalene
Isochromane
Benzopyran
Polyhalopyridine
Aryl alkyl ketone
Aryl ketone
Quinomethane
O-quinomethane
N-acylpyrrolidine
M-quinomethane
M-quinodimethane
1-hydroxy-2-unsubstituted benzenoid
2-halopyridine
Cyclohexenone
Methylpyridine
Delta_valerolactone
Fatty acid ester
Dihydropyridine
Delta valerolactone
Fatty acyl
Alpha-branched alpha,beta-unsaturated-ketone
Benzenoid
Pyridine
Oxane
N-acyl-amine
Dicarboxylic acid or derivatives
Heteroaromatic compound
Vinylogous amide
Vinylogous acid
Alpha,beta-unsaturated ketone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary carboxylic acid amide
Pyrrolidine
Enone
Acryloyl-group
Lactone
Lactam
Ketone
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen 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	3.53	ChemAxon
pKa (Strongest Acidic)	7.35	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	147.51 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	145.5 m³·mol⁻¹	ChemAxon
Polarizability	55.07 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Adpressin E (NP0333578)

MOL for NP0333578 (Adpressin E)

3D MOL for NP0333578 (Adpressin E)

3D SDF for NP0333578 (Adpressin E)

3D-SDF for NP0333578 (Adpressin E)

PDB for NP0333578 (Adpressin E)

3D PDB for NP0333578 (Adpressin E)

SMILES for NP0333578 (Adpressin E)

INCHI for NP0333578 (Adpressin E)

Structure for NP0333578 (Adpressin E)

3D Structure for NP0333578 (Adpressin E)