NP-MRD: Showing NP-Card for Talaramide C (NP0332736)

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Record Information

Version

2.0

Created at

2024-03-25 11:48:17 UTC

Updated at

2024-09-03 04:20:08 UTC

NP-MRD ID

NP0332736

Natural Product DOI

https://doi.org/10.57994/1997

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Talaramide C

Description

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

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03252411452D          

 57 60  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
    9.1007    4.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9973    4.7216    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  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
   11.0341    1.5085    0.0000 C   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  6  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  6  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 27 32  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 26 36  2  0  0  0  0
 20 37  2  0  0  0  0
  9 38  2  0  0  0  0
  2 39  1  0  0  0  0
 40 39  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 44 43  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 47 46  1  6  0  0  0
 47 34  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 46 50  1  0  0  0  0
 45 51  2  0  0  0  0
 44 52  1  6  0  0  0
 44 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 42 57  2  0  0  0  0
M  END


  Mrv2104 03252411452D          

 57 60  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
    9.1007    4.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9973    4.7216    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  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
   11.0341    1.5085    0.0000 C   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  6  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  6  0  0  0
 22 23  1  0  0  0  0
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 29 30  1  0  0  0  0
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 27 32  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 26 36  2  0  0  0  0
 20 37  2  0  0  0  0
  9 38  2  0  0  0  0
  2 39  1  0  0  0  0
 40 39  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 44 43  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 47 46  1  6  0  0  0
 47 34  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 46 50  1  0  0  0  0
 45 51  2  0  0  0  0
 44 52  1  6  0  0  0
 44 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 42 57  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332736

> <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(C)C)[C@@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C39H53N7O9/c1-7-21(4)31-39(55)46-18-10-13-29(46)36(52)41-27-12-9-8-11-26(27)34(50)43-30(20(2)3)37(53)42-28(19-24-14-16-25(48)17-15-24)35(51)45-32(23(6)47)38(54)40-22(5)33(49)44-31/h8-9,11-12,14-17,20-23,28-32,47-48H,7,10,13,18-19H2,1-6H3,(H,40,54)(H,41,52)(H,42,53)(H,43,50)(H,44,49)(H,45,51)/t21-,22+,23-,28-,29+,30?,31-,32+/m1/s1

> <INCHI_KEY>
XBWQUDIMYZXYAF-WOWIFPSMSA-N

> <FORMULA>
C39H53N7O9

> <MOLECULAR_WEIGHT>
763.893

> <EXACT_MASS>
763.390476315

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
77.94832655504246

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,10R,13S,16S,19R,22R)-10-[(2R)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-19-[(4-hydroxyphenyl)methyl]-13-methyl-22-(propan-2-yl)-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>
1.7374216110000003

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.468334327377166

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.498064482369895

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9371193873953265

> <JCHEM_POLAR_SURFACE_AREA>
235.36999999999998

> <JCHEM_REFRACTIVITY>
202.16160000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4S,10R,13S,16S,19R,22R)-10-[(2R)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-19-[(4-hydroxyphenyl)methyl]-22-isopropyl-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      16.988   8.881   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      14.928   8.814   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      20.127   0.190   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.597   2.816   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      18.611   0.461   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      17.619  -0.716   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.142  -2.164   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.658  -2.436   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.181  -3.884   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.188  -5.061   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.672  -4.790   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.149  -3.342   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      15.633  -3.071   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      14.641  -4.248   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      15.164  -5.696   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      16.103  -0.445   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      20.467   3.759   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      20.020   8.338   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0      14.010   5.349   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      14.533   3.900   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.049   3.629   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.540   2.723   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      14.064   1.274   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      13.071   0.097   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.594  -1.351   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      12.601  -2.529   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      13.125  -3.977   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.909  -4.922   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.634  -4.058   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.062  -2.579   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      15.110  -1.622   0.000  0.00  0.00           O+0
HETATM   52  H   UNK     0      12.548   1.546   0.000  0.00  0.00           H+0
HETATM   53  C   UNK     0      11.555   0.368   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      11.032   1.817   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      10.562  -0.809   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.046  -0.538   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      12.024   2.994   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   39                                                  
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   38                                                  
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   37                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   21   26                                                       
CONECT   26   25   27   36                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   27   31   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   47                                                  
CONECT   35   34                                                            
CONECT   36   26                                                            
CONECT   37   20                                                            
CONECT   38    9                                                            
CONECT   39    2   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   57                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   52   53                                             
CONECT   45   44   46   51                                                  
CONECT   46   45   47   50                                                  
CONECT   47   46   34   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   46                                                       
CONECT   51   45                                                            
CONECT   52   44                                                            
CONECT   53   44   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55                                                            
CONECT   57   42                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₅₃N₇O₉

Average Mass

763.8930 Da

Monoisotopic Mass

763.39048 Da

IUPAC Name

(4S,10R,13S,16S,19R,22R)-10-[(2R)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-19-[(4-hydroxyphenyl)methyl]-13-methyl-22-(propan-2-yl)-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

(4S,10R,13S,16S,19R,22R)-10-[(2R)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-19-[(4-hydroxyphenyl)methyl]-22-isopropyl-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

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(C)C)[C@@H](C)O

InChI Identifier

InChI=1S/C39H53N7O9/c1-7-21(4)31-39(55)46-18-10-13-29(46)36(52)41-27-12-9-8-11-26(27)34(50)43-30(20(2)3)37(53)42-28(19-24-14-16-25(48)17-15-24)35(51)45-32(23(6)47)38(54)40-22(5)33(49)44-31/h8-9,11-12,14-17,20-23,28-32,47-48H,7,10,13,18-19H2,1-6H3,(H,40,54)(H,41,52)(H,42,53)(H,43,50)(H,44,49)(H,45,51)/t21-,22+,23-,28-,29+,30?,31-,32+/m1/s1

InChI Key

XBWQUDIMYZXYAF-WOWIFPSMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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
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
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C3D6O, 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
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
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
Talaromyces 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	1.74	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	6	ChemAxon
Refractivity	202.16 m³·mol⁻¹	ChemAxon
Polarizability	77.95 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

Showing NP-Card for Talaramide C (NP0332736)

MOL for NP0332736 (Talaramide C)

3D MOL for NP0332736 (Talaramide C)

3D SDF for NP0332736 (Talaramide C)

3D-SDF for NP0332736 (Talaramide C)

PDB for NP0332736 (Talaramide C)

3D PDB for NP0332736 (Talaramide C)

SMILES for NP0332736 (Talaramide C)

INCHI for NP0332736 (Talaramide C)

Structure for NP0332736 (Talaramide C)

3D Structure for NP0332736 (Talaramide C)