NP-MRD: Showing NP-Card for Glyclauxin E (NP0331554)

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Record Information

Version

2.0

Created at

2023-03-17 17:57:37 UTC

Updated at

2024-09-03 04:16:06 UTC

NP-MRD ID

NP0331554

Natural Product DOI

https://doi.org/10.57994/0530

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Glyclauxin E

Description

Glyclauxin 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 Glyclauxin E.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652303172318572D          

 52 59  0  0  1  0            999 V2000
    2.6616    3.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0059    2.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756    2.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177    2.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0872    2.5992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785    1.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5206    0.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2903    1.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9324    0.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049   -0.0890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4471   -0.6069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3196   -1.4220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6536   -1.9514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9618   -1.9399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8096   -2.7889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7314   -1.6428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4041   -2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2031   -1.9046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8289   -2.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6073   -2.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6762   -3.2529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8589   -0.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2167   -0.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0353   -0.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3932    0.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -0.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814    0.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1104    0.1646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3369   -0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8020   -1.2840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2309    0.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052    1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460    1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6595    1.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4455    0.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242   -0.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683   -0.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2962   -0.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0106   -1.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4217   -1.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1088    1.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396    1.5996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1765    0.8843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4189    1.2284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732    2.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2876    2.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272    2.6487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6212    2.3751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4867    1.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591    2.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8944   -1.0106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6518    1.2488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 11 23  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  2  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 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
 36 37  1  0  0  0  0
 31 38  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  2  0  0  0  0
 27 41  2  0  0  0  0
  6 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 28 43  1  0  0  0  0
 43 44  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 42 48  1  1  0  0  0
 42 49  1  0  0  0  0
 32 49  1  0  0  0  0
 49 50  2  0  0  0  0
 26 51  2  0  0  0  0
  9 52  2  0  0  0  0
M  END


  Mrv1652303172318572D          

 52 59  0  0  1  0            999 V2000
    2.6616    3.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0059    2.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756    2.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177    2.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0872    2.5992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785    1.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5206    0.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2903    1.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9324    0.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049   -0.0890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4471   -0.6069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3196   -1.4220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6536   -1.9514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9618   -1.9399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8096   -2.7889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7314   -1.6428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4041   -2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2031   -1.9046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8289   -2.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6073   -2.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6762   -3.2529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8589   -0.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2167   -0.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0353   -0.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3932    0.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -0.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814    0.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1104    0.1646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3369   -0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8020   -1.2840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2309    0.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052    1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460    1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6595    1.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4455    0.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242   -0.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683   -0.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2962   -0.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0106   -1.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4217   -1.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1088    1.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396    1.5996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1765    0.8843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4189    1.2284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732    2.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2876    2.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272    2.6487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6212    2.3751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4867    1.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591    2.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8944   -1.0106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6518    1.2488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 11 23  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  2  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 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
 36 37  1  0  0  0  0
 31 38  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  2  0  0  0  0
 27 41  2  0  0  0  0
  6 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 28 43  1  0  0  0  0
 43 44  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 42 48  1  1  0  0  0
 42 49  1  0  0  0  0
 32 49  1  0  0  0  0
 49 50  2  0  0  0  0
 26 51  2  0  0  0  0
  9 52  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0331554

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12[C@H](OC(C)=O)[C@]3(COC(=O)C4=C3C(=C(C)C=C4O)C1=O)C1=C2C2=C(C)C=C(O)C3=C2C(=CN([C@H]2CO[C@H](COC(C)=O)[C@@H](O)[C@@H]2O)C3=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H31NO14/c1-11-5-17(40)23-22-15(7-37(34(23)46)16-8-49-19(9-48-13(3)38)31(44)30(16)43)29(42)28-25(20(11)22)26-32(45)21-12(2)6-18(41)24-27(21)36(28,10-50-35(24)47)33(26)51-14(4)39/h5-7,16,19,26,30-31,33,40-41,43-44H,8-10H2,1-4H3/t16-,19+,26-,30+,31+,33-,36-/m0/s1

> <INCHI_KEY>
ZYWSOHBAFJAWEI-OYOYTDMMSA-N

> <FORMULA>
C36H31NO14

> <MOLECULAR_WEIGHT>
701.637

> <EXACT_MASS>
701.174454682

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
69.5857092909465

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4R,5S)-5-[(1S,14R,24S)-24-(acetyloxy)-9,19-dihydroxy-11,17-dimethyl-3,7,15,21-tetraoxo-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),4,8(26),9,11,16,18,20(25)-octaen-6-yl]-3,4-dihydroxyoxan-2-yl]methyl acetate

> <JCHEM_LOGP>
1.673804487333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.12250504508766

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.354354202098787

> <JCHEM_PKA_STRONGEST_BASIC>
-3.489203648779558

> <JCHEM_POLAR_SURFACE_AREA>
223.49999999999997

> <JCHEM_REFRACTIVITY>
172.67620000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5S)-5-[(1S,14R,24S)-24-(acetyloxy)-9,19-dihydroxy-11,17-dimethyl-3,7,15,21-tetraoxo-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),4,8(26),9,11,16,18,20(25)-octaen-6-yl]-3,4-dihydroxyoxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAR-23         0                                  
HETATM    1  C   UNK     0       4.968   5.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.611   4.256   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.048   4.811   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.246   3.844   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       9.496   4.852   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.373   2.734   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.572   1.768   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.008   2.322   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.207   1.355   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       8.969  -0.166   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      10.168  -1.133   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.930  -2.654   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.687  -3.643   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      11.129  -3.621   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.845  -5.206   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.565  -3.067   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.821  -4.079   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      15.312  -3.555   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      16.481  -4.559   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.934  -4.049   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      16.196  -6.072   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      12.803  -1.545   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      11.605  -0.578   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.533  -0.721   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.334   0.246   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.897  -0.309   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.699   0.658   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.073   0.307   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.496  -1.218   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.497  -2.397   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.431   0.577   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.196   2.082   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.766   2.233   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.098   3.241   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.698   0.991   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.098  -0.436   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.301  -1.504   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.553  -0.642   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.020  -2.109   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.787  -3.515   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.937   2.180   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.501   2.986   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.196   1.651   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.782   2.293   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.070   4.105   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.537   4.469   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.478   4.944   0.000  0.00  0.00           O+0
HETATM   48  H   UNK     0       3.026   4.433   0.000  0.00  0.00           H+0
HETATM   49  C   UNK     0       0.908   3.284   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.670   5.139   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       5.403  -1.886   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      10.550   2.331   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4                                                            
CONECT    6    2    7   41                                                  
CONECT    7    6    8   25                                                  
CONECT    8    7    4    9                                                  
CONECT    9    8   10   52                                                  
CONECT   10    9   11   24                                                  
CONECT   11   10   12   23                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   16   23                                                       
CONECT   23   22   11                                                       
CONECT   24   10   25                                                       
CONECT   25   24    7   26                                                  
CONECT   26   25   27   51                                                  
CONECT   27   26   28   41                                                  
CONECT   28   27   29   31   43                                             
CONECT   29   28   30                                                       
CONECT   30   29   39                                                       
CONECT   31   28   32   38                                                  
CONECT   32   31   33   49                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   31   36   39                                                  
CONECT   39   38   30   40                                                  
CONECT   40   39                                                            
CONECT   41   27    6   42                                                  
CONECT   42   41   43   48   49                                             
CONECT   43   42   28   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   42                                                            
CONECT   49   42   32   50                                                  
CONECT   50   49                                                            
CONECT   51   26                                                            
CONECT   52    9                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₁NO₁₄

Average Mass

701.6370 Da

Monoisotopic Mass

701.17445 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]12[C@H](OC(C)=O)[C@]3(COC(=O)C4=C3C(=C(C)C=C4O)C1=O)C1=C2C2=C(C)C=C(O)C3=C2C(=CN([C@H]2CO[C@H](COC(C)=O)[C@@H](O)[C@@H]2O)C3=O)C1=O

InChI Identifier

InChI=1S/C36H31NO14/c1-11-5-17(40)23-22-15(7-37(34(23)46)16-8-49-19(9-48-13(3)38)31(44)30(16)43)29(42)28-25(20(11)22)26-32(45)21-12(2)6-18(41)24-27(21)36(28,10-50-35(24)47)33(26)51-14(4)39/h5-7,16,19,26,30-31,33,40-41,43-44H,8-10H2,1-4H3/t16-,19+,26-,30+,31+,33-,36-/m0/s1

InChI Key

ZYWSOHBAFJAWEI-OYOYTDMMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2023-03-17	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2023-03-17	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2023-03-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2023-03-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2023-03-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2023-03-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2023-03-17	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

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
Lignan lactone
Norlignan skeleton
Terpene lactone
Sesquiterpenoid
1-naphthalenecarboxylic acid or derivatives
Isoquinolone
Butyrophenone
2-benzopyran
Tetralin
Salicylic acid or derivatives
Naphthalene
Isochromane
Benzopyran
Tricarboxylic acid or derivatives
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Methylpyridine
Hydroxypyridine
Fatty acid ester
Fatty acyl
Alpha-branched alpha,beta-unsaturated-ketone
Benzenoid
Pyridine
Oxane
Monosaccharide
Heteroaromatic compound
Vinylogous amide
Vinylogous acid
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Secondary alcohol
Lactone
Lactam
Ketone
Carboxylic acid ester
Oxacycle
Azacycle
Ether
Dialkyl ether
Carboxylic acid derivative
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

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 Glyclauxin E (NP0331554)

MOL for NP0331554 (Glyclauxin E)

3D MOL for NP0331554 (Glyclauxin E)

3D SDF for NP0331554 (Glyclauxin E)

3D-SDF for NP0331554 (Glyclauxin E)

PDB for NP0331554 (Glyclauxin E)

3D PDB for NP0331554 (Glyclauxin E)

SMILES for NP0331554 (Glyclauxin E)

INCHI for NP0331554 (Glyclauxin E)

Structure for NP0331554 (Glyclauxin E)

3D Structure for NP0331554 (Glyclauxin E)