NP-MRD: Showing NP-Card for Adpressin G (NP0333580)

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Record Information

Version

2.0

Created at

2024-07-08 06:32:02 UTC

Updated at

2024-11-01 00:37:21 UTC

NP-MRD ID

NP0333580

Natural Product DOI

https://doi.org/10.57994/3056

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Adpressin G

Description

Adpressin G 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 G.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03222309062D          

 42 48  0  0  1  0            999 V2000
    7.5427    4.7530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2653    3.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8705    3.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5262    2.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6397    2.4084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7800    2.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6348    3.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8589    3.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7136    4.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3443    5.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9377    4.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3070    4.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    4.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4522    3.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216    2.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9668    2.0791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3361    1.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5602    1.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9295    1.2957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427    1.7988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8880    0.9867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6639    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456    3.1715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2282    3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3734    2.3306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5187    1.5185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1493    2.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2946    1.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4054    1.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9179    0.9357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7355    1.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0320    1.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8598    1.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3396    1.2577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1958    2.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7080    3.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0618    4.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2570    0.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    3.1380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3762    3.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4044    3.8496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1292    4.6274    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  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 16  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 15 23  2  0  0  0  0
 14 24  2  0  0  0  0
  8 24  1  0  0  0  0
 25 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  2  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  4 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
  3 36  1  0  0  0  0
 36 37  1  0  0  0  0
 31 38  2  0  0  0  0
 39  5  1  0  0  0  0
 39 40  1  6  0  0  0
 39 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 03222309062D          

 42 48  0  0  1  0            999 V2000
    7.5427    4.7530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2653    3.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8705    3.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5262    2.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6397    2.4084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7800    2.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6348    3.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8589    3.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7136    4.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3443    5.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9377    4.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3070    4.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    4.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4522    3.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216    2.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9668    2.0791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3361    1.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5602    1.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9295    1.2957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427    1.7988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8880    0.9867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6639    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456    3.1715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2282    3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3734    2.3306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5187    1.5185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1493    2.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2946    1.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4054    1.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9179    0.9357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7355    1.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0320    1.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8598    1.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3396    1.2577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1958    2.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7080    3.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0618    4.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2570    0.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    3.1380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3762    3.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4044    3.8496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1292    4.6274    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  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 16  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 15 23  2  0  0  0  0
 14 24  2  0  0  0  0
  8 24  1  0  0  0  0
 25 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  2  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  4 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
  3 36  1  0  0  0  0
 36 37  1  0  0  0  0
 31 38  2  0  0  0  0
 39  5  1  0  0  0  0
 39 40  1  6  0  0  0
 39 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>
NP0333580

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12[C@H](O)[C@]3(COC(=O)C4=C(O)C=C(C)C(C1=O)=C34)C1=C2C2=C(C)C=C(O)C3=C2[C@@](O)([C@H](OC)N(CCO)C3=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H25NO11/c1-9-6-11(32)15-20-13(9)17-18-22(34)14-10(2)7-12(33)16-19(14)28(23(18)35,8-41-26(16)38)21(17)24(36)29(20,39)27(40-3)30(4-5-31)25(15)37/h6-7,18,23,27,31-33,35,39H,4-5,8H2,1-3H3/t18-,23-,27-,28-,29-/m0/s1

> <INCHI_KEY>
BDSLBAQCJKBUPJ-BLRCBKTISA-N

> <FORMULA>
C29H25NO11

> <MOLECULAR_WEIGHT>
563.515

> <EXACT_MASS>
563.142760629

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
54.56269521788086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4R,5S,14R,24S)-4,9,19,24-tetrahydroxy-6-(2-hydroxyethyl)-5-methoxy-11,17-dimethyl-22-oxa-6-azaheptacyclo[12.9.1.1^{1,16}.1^{4,8}.0^{2,13}.0^{12,26}.0^{20,25}]hexacosa-2(13),8(26),9,11,16(25),17,19-heptaene-3,7,15,21-tetrone

> <JCHEM_LOGP>
1.489360485666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.13849105089094

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.408446689828587

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2186029383297226

> <JCHEM_POLAR_SURFACE_AREA>
191.12999999999997

> <JCHEM_REFRACTIVITY>
141.05399999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,5S,14R,24S)-4,9,19,24-tetrahydroxy-6-(2-hydroxyethyl)-5-methoxy-11,17-dimethyl-22-oxa-6-azaheptacyclo[12.9.1.1^{1,16}.1^{4,8}.0^{2,13}.0^{12,26}.0^{20,25}]hexacosa-2(13),8(26),9,11,16(25),17,19-heptaene-3,7,15,21-tetrone

> <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      14.080   8.872   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      13.562   7.422   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.692   6.182   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.049   4.709   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.394   4.496   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.789   4.820   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.518   6.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.070   6.859   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.799   8.375   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.976   9.368   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.350   8.898   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.173   7.906   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.725   8.429   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.444   6.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.267   5.397   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       5.538   3.881   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       4.361   2.888   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.912   3.411   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.735   2.419   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.986   3.358   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.258   1.842   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.706   1.319   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.818   5.920   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.893   5.866   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.164   4.351   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.435   2.835   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.612   3.827   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.883   2.311   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      11.957   2.948   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.913   1.747   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      14.440   1.988   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.993   3.462   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.538   3.600   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      17.434   2.348   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      17.166   5.011   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.255   6.278   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.915   7.669   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      15.413   0.795   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      12.249   5.858   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.769   6.106   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      11.955   7.186   0.000  0.00  0.00           C+0
HETATM   42  H   UNK     0      11.441   8.638   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   41                                                  
CONECT    3    2    4   36                                                  
CONECT    4    3    5   32                                                  
CONECT    5    4    6   29   39                                             
CONECT    6    5    7   27                                                  
CONECT    7    6    8   41                                                  
CONECT    8    7    9   24                                                  
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   16   23                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   16   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   15                                                            
CONECT   24   14    8   25                                                  
CONECT   25   24   20   26   27                                             
CONECT   26   25                                                            
CONECT   27   25    6   28                                                  
CONECT   28   27                                                            
CONECT   29    5   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   38                                                  
CONECT   32   31    4   33                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35    3   37                                                  
CONECT   37   36                                                            
CONECT   38   31                                                            
CONECT   39    5   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39    2    7   42                                             
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₂₅NO₁₁

Average Mass

563.5150 Da

Monoisotopic Mass

563.14276 Da

IUPAC Name

(1S,4R,5S,14R,24S)-4,9,19,24-tetrahydroxy-6-(2-hydroxyethyl)-5-methoxy-11,17-dimethyl-22-oxa-6-azaheptacyclo[12.9.1.1^{1,16}.1^{4,8}.0^{2,13}.0^{12,26}.0^{20,25}]hexacosa-2(13),8(26),9,11,16(25),17,19-heptaene-3,7,15,21-tetrone

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]12[C@H](O)[C@]3(COC(=O)C4=C(O)C=C(C)C(C1=O)=C34)C1=C2C2=C(C)C=C(O)C3=C2[C@@](O)([C@H](OC)N(CCO)C3=O)C1=O

InChI Identifier

InChI=1S/C29H25NO11/c1-9-6-11(32)15-20-13(9)17-18-22(34)14-10(2)7-12(33)16-19(14)28(23(18)35,8-41-26(16)38)21(17)24(36)29(20,39)27(40-3)30(4-5-31)25(15)37/h6-7,18,23,27,31-33,35,39H,4-5,8H2,1-3H3/t18-,23-,27-,28-,29-/m0/s1

InChI Key

BDSLBAQCJKBUPJ-BLRCBKTISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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
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
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
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_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
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
Tetrahydroisoquinoline
Naphthalene
Isochromane
Benzopyran
Aryl alkyl ketone
Aryl ketone
Quinomethane
M-quinomethane
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
B'-hydroxy-alpha,beta-unsaturated-ketone
Delta_valerolactone
Fatty acid ester
Delta valerolactone
Fatty acyl
Alpha-branched alpha,beta-unsaturated-ketone
Benzenoid
Oxane
N-acyl-amine
Beta-hydroxy ketone
Acyloin
Vinylogous acid
Alpha,beta-unsaturated ketone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary carboxylic acid amide
Tertiary alcohol
Enone
Cyclic alcohol
Alpha-hydroxy ketone
Acryloyl-group
Secondary alcohol
Lactone
Lactam
Ketone
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Alcohol
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	1.49	ChemAxon
pKa (Strongest Acidic)	7.41	ChemAxon
pKa (Strongest Basic)	-2.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	191.13 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	141.05 m³·mol⁻¹	ChemAxon
Polarizability	54.56 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	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 G (NP0333580)

MOL for NP0333580 (Adpressin G)

3D MOL for NP0333580 (Adpressin G)

3D SDF for NP0333580 (Adpressin G)

3D-SDF for NP0333580 (Adpressin G)

PDB for NP0333580 (Adpressin G)

3D PDB for NP0333580 (Adpressin G)

SMILES for NP0333580 (Adpressin G)

INCHI for NP0333580 (Adpressin G)

Structure for NP0333580 (Adpressin G)

3D Structure for NP0333580 (Adpressin G)