NP-MRD: Showing NP-Card for Talarolide C (NP0333101)

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Record Information

Version

2.0

Created at

2024-05-09 00:39:55 UTC

Updated at

2024-09-03 04:21:11 UTC

NP-MRD ID

NP0333101

Natural Product DOI

https://doi.org/10.57994/2400

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Talarolide C

Description

Talarolide C belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Talarolide C was first documented in 2023 (PMID: 37755100). Based on a literature review very few articles have been published on Talarolide C.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01212303162D          

 50 51  0  0  1  0            999 V2000
   -0.4224    5.6363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224    4.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921    4.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921    3.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224    3.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224    2.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921    1.9238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2921    1.0988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4759    0.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5988   -0.0184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3668   -0.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462   -0.5328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1970   -1.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641   -1.9259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1685   -1.7423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332   -2.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559   -2.3623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9206   -3.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433   -2.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627   -3.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8138   -1.6190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365   -1.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1013   -0.9990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9240   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819   -1.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1046   -1.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8172   -2.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433   -0.2557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9275   -0.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945   -2.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752   -3.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1210   -2.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0013   -1.5047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345   -0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209    1.3117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9737    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066    2.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210    1.9238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827    1.1011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    2.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340    2.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570    1.3209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0613    1.1374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3045    0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1088    0.1654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6224    1.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7790    2.6511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066    3.1613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369    3.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369    4.3988    0.0000 C   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  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 22 30  2  0  0  0  0
 16 31  2  0  0  0  0
 14 32  1  6  0  0  0
 13 33  2  0  0  0  0
 12 34  1  0  0  0  0
  9 35  2  0  0  0  0
  8 36  1  0  0  0  0
  7 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 42  1  0  0  0  0
 43 44  1  0  0  0  0
 28 44  1  0  0  0  0
 44 45  2  0  0  0  0
 43 46  1  1  0  0  0
 41 47  2  0  0  0  0
 37 48  2  0  0  0  0
  5 49  1  0  0  0  0
 49 50  2  0  0  0  0
  2 50  1  0  0  0  0
M  END


  Mrv2104 01212303162D          

 50 51  0  0  1  0            999 V2000
   -0.4224    5.6363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224    4.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921    4.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921    3.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224    3.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224    2.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921    1.9238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2921    1.0988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4759    0.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5988   -0.0184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3668   -0.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462   -0.5328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1970   -1.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641   -1.9259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1685   -1.7423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332   -2.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559   -2.3623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9206   -3.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433   -2.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627   -3.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8138   -1.6190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365   -1.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1013   -0.9990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9240   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819   -1.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1046   -1.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8172   -2.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433   -0.2557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9275   -0.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945   -2.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752   -3.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1210   -2.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0013   -1.5047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345   -0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209    1.3117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9737    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066    2.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210    1.9238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827    1.1011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    2.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340    2.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570    1.3209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0613    1.1374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3045    0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1088    0.1654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6224    1.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7790    2.6511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066    3.1613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369    3.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369    4.3988    0.0000 C   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  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 22 30  2  0  0  0  0
 16 31  2  0  0  0  0
 14 32  1  6  0  0  0
 13 33  2  0  0  0  0
 12 34  1  0  0  0  0
  9 35  2  0  0  0  0
  8 36  1  0  0  0  0
  7 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 42  1  0  0  0  0
 43 44  1  0  0  0  0
 28 44  1  0  0  0  0
 44 45  2  0  0  0  0
 43 46  1  1  0  0  0
 41 47  2  0  0  0  0
 37 48  2  0  0  0  0
  5 49  1  0  0  0  0
 49 50  2  0  0  0  0
  2 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333101

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H53N7O9/c1-18(2)15-25-29(44)37-28(19(3)4)30(45)36-21(6)31(46)38(8)22(7)33(48)40(10)26(16-23-11-13-24(42)14-12-23)34(49)41(50)17-27(43)35-20(5)32(47)39(25)9/h11-14,18-22,25-26,28,42,50H,15-17H2,1-10H3,(H,35,43)(H,36,45)(H,37,44)/t20-,21+,22-,25+,26-,28+/m0/s1

> <INCHI_KEY>
YQUVGTMJUGLGNP-MHFTZXCZSA-N

> <FORMULA>
C34H53N7O9

> <MOLECULAR_WEIGHT>
703.838

> <EXACT_MASS>
703.390476315

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
72.69116866834736

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9R,12R,15R,18S)-1-hydroxy-3-[(4-hydroxyphenyl)methyl]-4,6,7,9,16,18-hexamethyl-15-(2-methylpropyl)-12-(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone

> <JCHEM_LOGP>
-0.162184330333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.510408300243858

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.724619261852938

> <JCHEM_PKA_STRONGEST_BASIC>
-2.793755165557433

> <JCHEM_POLAR_SURFACE_AREA>
208.99999999999997

> <JCHEM_REFRACTIVITY>
182.31170000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9R,12R,15R,18S)-1-hydroxy-3-[(4-hydroxyphenyl)methyl]-12-isopropyl-4,6,7,9,16,18-hexamethyl-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 21-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JAN-23         0                                  
HETATM    1  O   UNK     0      -0.788  10.521   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.788   8.981   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.545   8.211   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.545   6.671   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.788   5.901   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.788   4.361   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.545   3.591   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.545   2.051   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -0.888   1.488   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.118  -0.034   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.551  -0.597   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.086  -0.995   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -0.368  -2.466   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.680  -3.595   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.181  -3.252   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       3.049  -4.525   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.584  -4.410   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.452  -5.682   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.988  -5.567   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.784  -7.070   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       5.253  -3.022   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       6.788  -3.137   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.656  -1.865   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.191  -1.980   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.860  -3.367   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.395  -3.483   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.992  -4.640   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       6.988  -0.477   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       5.465  -0.248   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.456  -4.525   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.380  -5.912   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.226  -5.067   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.869  -2.809   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.558  -0.541   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.092   2.449   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.818   1.184   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.879   4.361   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       3.213   3.591   0.000  0.00  0.00           N+0
HETATM   39  O   UNK     0       3.328   2.055   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.417   4.551   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.850   3.989   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       6.080   2.466   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       7.581   2.123   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.035   0.652   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.536   0.309   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       8.629   3.252   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.054   4.949   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       1.879   5.901   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -2.122   6.671   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.122   8.211   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   50                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   49                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   37                                                  
CONECT    8    7    9   36                                                  
CONECT    9    8   10   35                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   34                                                  
CONECT   13   12   14   33                                                  
CONECT   14   13   15   32                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   31                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   17   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   23   29   44                                                  
CONECT   29   28                                                            
CONECT   30   22                                                            
CONECT   31   16                                                            
CONECT   32   14                                                            
CONECT   33   13                                                            
CONECT   34   12                                                            
CONECT   35    9                                                            
CONECT   36    8                                                            
CONECT   37    7   38   48                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   47                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   46                                                  
CONECT   44   43   28   45                                                  
CONECT   45   44                                                            
CONECT   46   43                                                            
CONECT   47   41                                                            
CONECT   48   37                                                            
CONECT   49    5   50                                                       
CONECT   50   49    2                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₃N₇O₉

Average Mass

703.8380 Da

Monoisotopic Mass

703.39048 Da

IUPAC Name

(3S,6S,9R,12R,15R,18S)-1-hydroxy-3-[(4-hydroxyphenyl)methyl]-4,6,7,9,16,18-hexamethyl-15-(2-methylpropyl)-12-(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone

Traditional Name

(3S,6S,9R,12R,15R,18S)-1-hydroxy-3-[(4-hydroxyphenyl)methyl]-12-isopropyl-4,6,7,9,16,18-hexamethyl-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone

CAS Registry Number

Not Available

SMILES

CC(C)C[C@H]1N(C)C(=O)[C@H](C)NC(=O)CN(O)C(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](NC1=O)C(C)C

InChI Identifier

InChI=1S/C34H53N7O9/c1-18(2)15-25-29(44)37-28(19(3)4)30(45)36-21(6)31(46)38(8)22(7)33(48)40(10)26(16-23-11-13-24(42)14-12-23)34(49)41(50)17-27(43)35-20(5)32(47)39(25)9/h11-14,18-22,25-26,28,42,50H,15-17H2,1-10H3,(H,35,43)(H,36,45)(H,37,44)/t20-,21+,22-,25+,26-,28+/m0/s1

InChI Key

YQUVGTMJUGLGNP-MHFTZXCZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2024-05-09	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2024-05-09	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2024-05-09	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2024-05-09	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2024-05-09	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2024-05-09	View Spectrum
MLEV NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2024-05-09	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
sp. CMB-TU011		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Leucine or derivatives
Valine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acyl
Benzenoid
N-acyl-amine
Fatty amide
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-0.16	ChemAxon
pKa (Strongest Acidic)	7.72	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	209 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	182.31 m³·mol⁻¹	ChemAxon
Polarizability	72.69 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Salim AA, Hussein WM, Dewapriya P, Hoang HN, Zhou Y, Samarasekera K, Khalil ZG, Fairlie DP, Capon RJ: Talarolides Revisited: Cyclic Heptapeptides from an Australian Marine Tunicate-Associated Fungus, Talaromyces sp. CMB-TU011. Mar Drugs. 2023 Sep 11;21(9):487. doi: 10.3390/md21090487. [PubMed:37755100 ]

Showing NP-Card for Talarolide C (NP0333101)

MOL for NP0333101 (Talarolide C)

3D MOL for NP0333101 (Talarolide C)

3D SDF for NP0333101 (Talarolide C)

3D-SDF for NP0333101 (Talarolide C)

PDB for NP0333101 (Talarolide C)

3D PDB for NP0333101 (Talarolide C)

SMILES for NP0333101 (Talarolide C)

INCHI for NP0333101 (Talarolide C)

Structure for NP0333101 (Talarolide C)

3D Structure for NP0333101 (Talarolide C)