NP-MRD: Showing NP-Card for Talaramide A (NP0332734)

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Record Information

Version

2.0

Created at

2024-03-25 10:45:13 UTC

Updated at

2024-09-03 04:20:08 UTC

NP-MRD ID

NP0332734

Natural Product DOI

https://doi.org/10.57994/1995

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Talaramide A

Description

Based on a literature review very few articles have been published on Talaramide A.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03252410452D          

 59 62  0  0  1  0            999 V2000
    7.7568    4.2719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0371    3.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8492    3.3508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5689    4.1267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9973    4.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1007    4.7574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1295    2.5749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3810    3.9815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1932    3.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4735    3.0604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2856    2.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8174    3.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5371    4.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0689    4.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8810    4.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4129    5.4380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1613    4.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6295    3.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9416    2.4297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2219    1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6901    1.0230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5022    0.8778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0341    1.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7825    0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2507   -0.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8780    1.1683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9704    0.2471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4386   -0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7189   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5310   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8113   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2795   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4674   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3750   -1.6450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8431   -2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1234   -3.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6265   -0.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9643    2.0136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    4.4670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5053    2.8653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7856    2.0894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5977    1.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2538    1.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5341    0.6828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0022    0.0521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2825   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7507   -1.3546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0310   -2.1305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3797   -2.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6968   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9262   -1.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0947   -0.8691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7219    0.8280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1901    0.1973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9098    0.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6583   -0.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8462   -0.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4416    1.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  3  7  1  1  0  0  0
  3  8  1  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  6  0  0  0
 21 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 29 34  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 28 38  2  0  0  0  0
 20 39  2  0  0  0  0
  9 40  2  0  0  0  0
  2 41  1  0  0  0  0
 42 41  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 49 48  1  6  0  0  0
 49 36  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 48 52  1  0  0  0  0
 47 53  2  0  0  0  0
 46 54  1  6  0  0  0
 46 55  1  0  0  0  0
 55 56  1  1  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 44 59  2  0  0  0  0
M  END


  Mrv2104 03252410452D          

 59 62  0  0  1  0            999 V2000
    7.7568    4.2719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0371    3.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8492    3.3508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5689    4.1267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9973    4.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1007    4.7574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1295    2.5749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3810    3.9815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1932    3.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4735    3.0604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2856    2.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8174    3.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5371    4.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4129    5.4380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4674   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3750   -1.6450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8431   -2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1234   -3.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6265   -0.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9643    2.0136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    4.4670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5053    2.8653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7856    2.0894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5977    1.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2538    1.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5341    0.6828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0022    0.0521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2825   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7507   -1.3546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0310   -2.1305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3797   -2.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6968   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9262   -1.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1901    0.1973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  1  0  0  0  0
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  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
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 36 37  2  0  0  0  0
 28 38  2  0  0  0  0
 20 39  2  0  0  0  0
  9 40  2  0  0  0  0
  2 41  1  0  0  0  0
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 42 43  1  1  0  0  0
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 49 48  1  6  0  0  0
 49 36  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
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 47 53  2  0  0  0  0
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 46 55  1  0  0  0  0
 55 56  1  1  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 44 59  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332734

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(NC(=O)[C@@H](CC2=CC=C(O)C=C2)NC(=O)[C@]([H])(NC(=O)C2=C(NC(=O)[C@@H]3CCCN3C(=O)[C@]([H])(NC(=O)[C@H](C)NC1=O)[C@H](C)CC)C=CC=C2)[C@H](C)CC)[C@@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C40H55N7O9/c1-7-21(3)31-38(54)43-29(20-25-15-17-26(49)18-16-25)36(52)46-33(24(6)48)39(55)41-23(5)34(50)45-32(22(4)8-2)40(56)47-19-11-14-30(47)37(53)42-28-13-10-9-12-27(28)35(51)44-31/h9-10,12-13,15-18,21-24,29-33,48-49H,7-8,11,14,19-20H2,1-6H3,(H,41,55)(H,42,53)(H,43,54)(H,44,51)(H,45,50)(H,46,52)/t21-,22-,23+,24-,29-,30+,31-,32-,33+/m1/s1

> <INCHI_KEY>
MIMIVDMPUMTORB-ADNBJJCNSA-N

> <FORMULA>
C40H55N7O9

> <MOLECULAR_WEIGHT>
777.92

> <EXACT_MASS>
777.406126379

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
79.87088393936689

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,10R,13S,16S,19R,22R)-10,22-bis[(2R)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-19-[(4-hydroxyphenyl)methyl]-13-methyl-2,8,11,14,17,20,23-heptaazatricyclo[23.4.0.0^{4,8}]nonacosa-1(25),26,28-triene-3,9,12,15,18,21,24-heptone

> <JCHEM_LOGP>
2.1819902760000005

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.483832267414673

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.498309931411601

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9371193873953265

> <JCHEM_POLAR_SURFACE_AREA>
235.36999999999998

> <JCHEM_REFRACTIVITY>
206.76260000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4S,10R,13S,16S,19R,22R)-10,22-bis[(2R)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-19-[(4-hydroxyphenyl)methyl]-13-methyl-2,8,11,14,17,20,23-heptaazatricyclo[23.4.0.0^{4,8}]nonacosa-1(25),26,28-triene-3,9,12,15,18,21,24-heptone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-MAR-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAR-24         0                                  
HETATM    1  O   UNK     0      14.479   7.974   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      15.003   6.526   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.519   6.255   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.995   7.703   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.928   8.814   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      16.988   8.881   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      17.042   4.806   0.000  0.00  0.00           H+0
HETATM    8  N   UNK     0      17.511   7.432   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      19.027   7.161   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.550   5.713   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.066   5.442   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.059   6.619   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.536   8.067   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.529   9.245   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.045   8.974   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      25.037  10.151   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      24.568   7.525   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.575   6.348   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      18.558   4.535   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      19.081   3.087   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.088   1.910   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.604   1.639   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.597   2.816   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.127   0.190   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.135  -0.987   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0      16.572   2.181   0.000  0.00  0.00           H+0
HETATM   27  N   UNK     0      18.611   0.461   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      17.619  -0.716   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.142  -2.164   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.658  -2.436   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.181  -3.884   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.188  -5.061   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.672  -4.790   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.149  -3.342   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      15.633  -3.071   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      14.641  -4.248   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      15.164  -5.696   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      16.103  -0.445   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      20.467   3.759   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      20.020   8.338   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0      14.010   5.349   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      14.533   3.900   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.049   3.629   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.540   2.723   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      14.064   1.274   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      13.071   0.097   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.594  -1.351   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      12.601  -2.529   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      13.125  -3.977   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.909  -4.922   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.634  -4.058   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      11.062  -2.579   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      15.110  -1.622   0.000  0.00  0.00           O+0
HETATM   54  H   UNK     0      12.548   1.546   0.000  0.00  0.00           H+0
HETATM   55  C   UNK     0      11.555   0.368   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      11.032   1.817   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.562  -0.809   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       9.046  -0.538   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      12.024   2.994   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   41                                                  
CONECT    3    2    4    7    8                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    3                                                            
CONECT    8    3    9                                                       
CONECT    9    8   10   40                                                  
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   12                                                       
CONECT   19   10   20                                                       
CONECT   20   19   21   39                                                  
CONECT   21   20   22   26   27                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26   21                                                            
CONECT   27   21   28                                                       
CONECT   28   27   29   38                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   29   33   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   49                                                  
CONECT   37   36                                                            
CONECT   38   28                                                            
CONECT   39   20                                                            
CONECT   40    9                                                            
CONECT   41    2   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   59                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   54   55                                             
CONECT   47   46   48   53                                                  
CONECT   48   47   49   52                                                  
CONECT   49   48   36   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   48                                                       
CONECT   53   47                                                            
CONECT   54   46                                                            
CONECT   55   46   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57                                                            
CONECT   59   44                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₅N₇O₉

Average Mass

777.9200 Da

Monoisotopic Mass

777.40613 Da

IUPAC Name

(4S,10R,13S,16S,19R,22R)-10,22-bis[(2R)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-19-[(4-hydroxyphenyl)methyl]-13-methyl-2,8,11,14,17,20,23-heptaazatricyclo[23.4.0.0^{4,8}]nonacosa-1(25),26,28-triene-3,9,12,15,18,21,24-heptone

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]1(NC(=O)[C@@H](CC2=CC=C(O)C=C2)NC(=O)[C@]([H])(NC(=O)C2=C(NC(=O)[C@@H]3CCCN3C(=O)[C@]([H])(NC(=O)[C@H](C)NC1=O)[C@H](C)CC)C=CC=C2)[C@H](C)CC)[C@@H](C)O

InChI Identifier

InChI=1S/C40H55N7O9/c1-7-21(3)31-38(54)43-29(20-25-15-17-26(49)18-16-25)36(52)46-33(24(6)48)39(55)41-23(5)34(50)45-32(22(4)8-2)40(56)47-19-11-14-30(47)37(53)42-28-13-10-9-12-27(28)35(51)44-31/h9-10,12-13,15-18,21-24,29-33,48-49H,7-8,11,14,19-20H2,1-6H3,(H,41,55)(H,42,53)(H,43,54)(H,44,51)(H,45,50)(H,46,52)/t21-,22-,23+,24-,29-,30+,31-,32-,33+/m1/s1

InChI Key

MIMIVDMPUMTORB-ADNBJJCNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	whwang@snu.ac.kr	Seoul National University	Weihong Wang	2024-03-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, C2D6OS, experimental)	whwang@snu.ac.kr	Seoul National University	Weihong Wang	2024-03-25	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	whwang@snu.ac.kr	Seoul National University	Weihong Wang	2024-03-25	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	whwang@snu.ac.kr	Seoul National University	Weihong Wang	2024-03-25	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	whwang@snu.ac.kr	Seoul National University	Weihong Wang	2024-03-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C2D6OS, experimental)	whwang@snu.ac.kr	Seoul National University	Weihong Wang	2024-03-25	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
siglerae		Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.18	ChemAxon
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	235.37 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	206.76 m³·mol⁻¹	ChemAxon
Polarizability	79.87 Å³	ChemAxon
Number of Rings	4	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 Talaramide A (NP0332734)

MOL for NP0332734 (Talaramide A)

3D MOL for NP0332734 (Talaramide A)

3D SDF for NP0332734 (Talaramide A)

3D-SDF for NP0332734 (Talaramide A)

PDB for NP0332734 (Talaramide A)

3D PDB for NP0332734 (Talaramide A)

SMILES for NP0332734 (Talaramide A)

INCHI for NP0332734 (Talaramide A)

Structure for NP0332734 (Talaramide A)

3D Structure for NP0332734 (Talaramide A)