NP-MRD: Showing NP-Card for Talauromide A (NP0341828)

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Record Information

Version

2.0

Created at

2024-09-22 06:45:13 UTC

Updated at

2024-11-01 00:17:58 UTC

NP-MRD ID

NP0341828

Natural Product DOI

https://doi.org/10.57994/3314

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Talauromide A

Description

Talauromide A 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 Talauromide A.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 06062309172D          

 47 53  0  0  1  0            999 V2000
    2.6464   -3.5787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4189   -3.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0560   -3.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8285   -3.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4656   -4.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637   -2.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7362   -2.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8715   -1.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7518   -1.3804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5331   -0.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0740    0.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6299   -1.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9583   -2.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3602   -2.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5089   -2.8132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2393   -3.5929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6788   -2.0994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4922   -2.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6131   -3.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7982   -2.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1241   -3.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3041   -1.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9901   -1.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4975   -0.3534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1632   -0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8851   -0.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4256    0.5265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3266   -2.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4618   -1.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2343   -1.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3696   -0.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8247   -0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0522   -1.1372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4151   -0.6132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426   -0.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074   -1.7168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0055   -0.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5503    0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132    0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0485    1.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4113    2.0626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466    2.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094    3.4005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190    3.1662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5541   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170   -1.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445   -2.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  1  0  0  0
 15  7  1  0  0  0  0
 17 15  1  0  0  0  0
 17  9  1  0  0  0  0
 17 18  1  1  0  0  0
 14 19  2  0  0  0  0
 13 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 12 25  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  2  0  0  0  0
  6 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  8 30  1  0  0  0  0
 30 31  2  0  0  0  0
 29 32  2  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 28 45  2  0  0  0  0
  2 45  1  0  0  0  0
 45 46  1  0  0  0  0
 33 46  1  0  0  0  0
 46 47  2  0  0  0  0
M  END


  Mrv2104 06062309172D          

 47 53  0  0  1  0            999 V2000
    2.6464   -3.5787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4189   -3.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0560   -3.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8285   -3.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4656   -4.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637   -2.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7362   -2.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8715   -1.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7518   -1.3804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5331   -0.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0740    0.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6299   -1.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9583   -2.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3602   -2.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5089   -2.8132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2393   -3.5929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6788   -2.0994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4922   -2.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6131   -3.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7982   -2.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1241   -3.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3041   -1.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9901   -1.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4975   -0.3534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1632   -0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8851   -0.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4256    0.5265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3266   -2.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4618   -1.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2343   -1.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3696   -0.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8247   -0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0522   -1.1372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4151   -0.6132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6426   -0.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074   -1.7168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0055   -0.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5503    0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132    0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0485    1.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4113    2.0626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466    2.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094    3.4005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190    3.1662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5541   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170   -1.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445   -2.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  1  0  0  0
 15  7  1  0  0  0  0
 17 15  1  0  0  0  0
 17  9  1  0  0  0  0
 17 18  1  1  0  0  0
 14 19  2  0  0  0  0
 13 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 12 25  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  2  0  0  0  0
  6 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  8 30  1  0  0  0  0
 30 31  2  0  0  0  0
 29 32  2  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 28 45  2  0  0  0  0
  2 45  1  0  0  0  0
 45 46  1  0  0  0  0
 33 46  1  0  0  0  0
 46 47  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0341828

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12[C@H](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](CCCNC(N)=N)C(O)=O)C3=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H28N4O10/c1-10-6-14(37)19-18-12(8-36(28(19)42)13(29(43)44)4-3-5-35-31(33)34)25(39)24-21(16(10)18)22-26(40)17-11(2)7-15(38)20-23(17)32(24,27(22)41)9-46-30(20)45/h6-8,13,22,27,37-38,41H,3-5,9H2,1-2H3,(H,43,44)(H4,33,34,35)/t13-,22-,27-,32-/m0/s1

> <INCHI_KEY>
QNXWXUKGKRKWDL-IRWLHHMTSA-N

> <FORMULA>
C32H28N4O10

> <MOLECULAR_WEIGHT>
628.594

> <EXACT_MASS>
628.180543118

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
62.39052599725159

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-5-carbamimidamido-2-[(1S,14R,24S)-9,19,24-trihydroxy-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]pentanoic acid

> <JCHEM_LOGP>
0.32899070533631314

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.340620853817851

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.796962219019631

> <JCHEM_PKA_STRONGEST_BASIC>
11.936434296809466

> <JCHEM_POLAR_SURFACE_AREA>
240.64

> <JCHEM_REFRACTIVITY>
171.74529999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-5-carbamimidamido-2-[(1S,14R,24S)-9,19,24-trihydroxy-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]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-JUN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-JUN-23         0                                  
HETATM    1  O   UNK     0       4.940  -6.680   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.382  -6.139   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.571  -7.118   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.013  -6.577   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.203  -7.555   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.266  -5.058   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.708  -4.517   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.960  -2.998   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.603  -2.577   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.195  -1.048   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.205   0.122   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      14.242  -2.862   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.855  -4.374   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.739  -5.565   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.150  -5.251   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0      11.647  -6.707   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0      12.467  -3.919   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      13.986  -4.176   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      14.211  -7.030   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      16.423  -4.539   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.032  -5.953   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.368  -3.306   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.781  -1.874   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      17.729  -0.660   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      15.238  -1.652   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.719  -0.181   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      15.728   0.983   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.076  -4.079   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.329  -2.560   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.771  -2.019   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.023  -0.500   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.139  -1.582   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       5.698  -2.123   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       4.508  -1.145   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.066  -1.685   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.814  -3.205   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.877  -0.707   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.761   0.375   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.571   1.353   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.824   2.872   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       2.634   3.850   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       2.887   5.369   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       1.698   6.348   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0       4.329   5.910   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0       6.634  -4.620   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.445  -3.642   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       4.003  -4.183   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   45                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   28                                                  
CONECT    7    6    8   15                                                  
CONECT    8    7    9   30                                                  
CONECT    9    8   10   12   17                                             
CONECT   10    9   11                                                       
CONECT   11   10   26                                                       
CONECT   12    9   13   25                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16    7   17                                             
CONECT   16   15                                                            
CONECT   17   15    9   18                                                  
CONECT   18   17                                                            
CONECT   19   14                                                            
CONECT   20   13   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   12   23   26                                                  
CONECT   26   25   11   27                                                  
CONECT   27   26                                                            
CONECT   28    6   29   45                                                  
CONECT   29   28   30   32                                                  
CONECT   30   29    8   31                                                  
CONECT   31   30                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34   46                                                  
CONECT   34   33   35   38                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   34   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   28    2   46                                                  
CONECT   46   45   33   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₂₈N₄O₁₀

Average Mass

628.5940 Da

Monoisotopic Mass

628.18054 Da

IUPAC Name

(2S)-5-carbamimidamido-2-[(1S,14R,24S)-9,19,24-trihydroxy-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]pentanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]12[C@H](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](CCCNC(N)=N)C(O)=O)C3=O)C1=O

InChI Identifier

InChI=1S/C32H28N4O10/c1-10-6-14(37)19-18-12(8-36(28(19)42)13(29(43)44)4-3-5-35-31(33)34)25(39)24-21(16(10)18)22-26(40)17-11(2)7-15(38)20-23(17)32(24,27(22)41)9-46-30(20)45/h6-8,13,22,27,37-38,41H,3-5,9H2,1-2H3,(H,43,44)(H4,33,34,35)/t13-,22-,27-,32-/m0/s1

InChI Key

QNXWXUKGKRKWDL-IRWLHHMTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	zongsk@163.com	bengbu medical university	zong shikun	2024-09-22	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	zongsk@163.com	bengbu medical university	zong shikun	2024-09-22	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	zongsk@163.com	bengbu medical university	zong shikun	2024-09-22	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	zongsk@163.com	bengbu medical university	zong shikun	2024-09-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	zongsk@163.com	bengbu medical university	zong shikun	2024-09-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	zongsk@163.com	bengbu medical university	zong shikun	2024-09-22	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600.153705926, C2D6OS, simulated)	zongsk@163.com	bengbu medical university	zong shikun	2024-09-22	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
stipitatus		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
Diterpenoid
Diterpene lactone
Arginine or derivatives
N-acyl-l-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Isoquinolone
2-benzopyran
Tetralin
Naphthalene
Isochromane
Benzopyran
Alpha-amino acid or derivatives
Aryl alkyl ketone
Aryl ketone
Quinomethane
O-quinomethane
M-quinomethane
M-quinodimethane
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Hydroxypyridine
B'-hydroxy-alpha,beta-unsaturated-ketone
Fatty acid ester
Dihydropyridine
Dihydropyranone
Fatty acyl
Alpha-branched alpha,beta-unsaturated-ketone
Benzenoid
Pyridine
Pyran
N-acyl-amine
Dicarboxylic acid or derivatives
Beta-hydroxy ketone
Heteroaromatic compound
Vinylogous amide
Vinylogous acid
Alpha,beta-unsaturated ketone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary carboxylic acid amide
Enone
Cyclic alcohol
Acryloyl-group
Secondary alcohol
Lactone
Lactam
Ketone
Guanidine
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Carboximidamide
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
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	0.33	ChemAxon
pKa (Strongest Acidic)	2.8	ChemAxon
pKa (Strongest Basic)	11.94	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	240.64 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	171.75 m³·mol⁻¹	ChemAxon
Polarizability	62.39 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

Not Available

Showing NP-Card for Talauromide A (NP0341828)

MOL for NP0341828 (Talauromide A)

3D MOL for NP0341828 (Talauromide A)

3D SDF for NP0341828 (Talauromide A)

3D-SDF for NP0341828 (Talauromide A)

PDB for NP0341828 (Talauromide A)

3D PDB for NP0341828 (Talauromide A)

SMILES for NP0341828 (Talauromide A)

INCHI for NP0341828 (Talauromide A)

Structure for NP0341828 (Talauromide A)

3D Structure for NP0341828 (Talauromide A)