NP-MRD: Showing NP-Card for (3s,6s,9s,15s,18s)-3,18-dibenzyl-6-[(2s)-butan-2-yl]-9-[(1r)-1-hydroxyethyl]-15-methyl-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol (NP0261099)

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Record Information

Version

2.0

Created at

2022-09-08 03:27:13 UTC

Updated at

2022-09-08 03:27:13 UTC

NP-MRD ID

NP0261099

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,6s,9s,15s,18s)-3,18-dibenzyl-6-[(2s)-butan-2-yl]-9-[(1r)-1-hydroxyethyl]-15-methyl-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol

Description

Podacycline B 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. (3s,6s,9s,15s,18s)-3,18-dibenzyl-6-[(2s)-butan-2-yl]-9-[(1r)-1-hydroxyethyl]-15-methyl-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol is found in Jatropha podagrica. (3s,6s,9s,15s,18s)-3,18-dibenzyl-6-[(2s)-butan-2-yl]-9-[(1r)-1-hydroxyethyl]-15-methyl-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol was first documented in 1996 (PMID: 8728062). Based on a literature review very few articles have been published on Podacycline B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082205272D          

 50 52  0  0  1  0            999 V2000
    3.0961    6.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5609    6.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2029    5.4595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3802    5.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6677    4.7778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3097    4.0345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870    4.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1291    4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223    3.4145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1996    3.4762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8416    4.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7349    2.7945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802    2.6712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8191    2.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0148    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
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  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
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  9 13  1  0  0  0  0
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 49 50  1  4  0  0  0
M  END

     RDKit          3D

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 10 12  1  0
 49  5  1  0
 32 27  1  0
 47 42  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  6
  4 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  6
  8 61  1  0
  9 62  1  6
 15 68  1  0
 16 69  1  0
 16 70  1  0
 19 71  1  0
 20 72  1  1
 21 73  1  0
 21 74  1  0
 21 75  1  0
 24 76  1  0
 25 77  1  6
 26 78  1  0
 26 79  1  0
 28 80  1  0
 29 81  1  0
 30 82  1  0
 31 83  1  0
 32 84  1  0
 35 85  1  0
 36 86  1  0
 36 87  1  0
 39 88  1  0
 40 89  1  6
 41 90  1  0
 41 91  1  0
 43 92  1  0
 44 93  1  0
 45 94  1  0
 46 95  1  0
 47 96  1  0
 50 97  1  0
 10 63  1  6
 11 64  1  0
 11 65  1  0
 11 66  1  0
 12 67  1  0
M  END


  Mrv1652309082205272D          

 50 52  0  0  1  0            999 V2000
    3.0961    6.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5609    6.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2029    5.4595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3802    5.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6677    4.7778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3097    4.0345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870    4.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1291    4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223    3.4145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1996    3.4762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8416    4.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7349    2.7945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802    2.6712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8191    2.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0148    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623    1.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8666    1.0945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895    0.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3445   -0.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575   -0.0227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8805   -0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    0.4917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1170    0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1170   -0.7458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8315    0.4917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5459    0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5459   -0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2604   -1.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2604   -1.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5459   -2.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8315   -1.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8315   -1.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8315    1.3167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5994    1.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2445    1.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7224    2.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0774    2.9483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3206    3.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1249    3.9202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7594    4.3414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0026    5.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069    5.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0501    6.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8544    6.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4155    5.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1724    4.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3681    4.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9551    4.1578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4904    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    5.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  6  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
 14 16  1  0  0  0  0
 17 16  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  4  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  4  0  0  0
 34 36  1  0  0  0  0
 37 36  1  4  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
 40 48  1  0  0  0  0
 48 49  2  0  0  0  0
  5 49  1  0  0  0  0
 49 50  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0261099

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@@H]1N=C(O)[C@@H](N=C(O)CN=C(O)[C@H](C)N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)CN=C(O)[C@H](CC2=CC=CC=C2)N=C1O)[C@@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C35H47N7O8/c1-5-20(2)29-34(49)40-25(16-23-12-8-6-9-13-23)32(47)37-18-27(44)39-26(17-24-14-10-7-11-15-24)33(48)38-21(3)31(46)36-19-28(45)41-30(22(4)43)35(50)42-29/h6-15,20-22,25-26,29-30,43H,5,16-19H2,1-4H3,(H,36,46)(H,37,47)(H,38,48)(H,39,44)(H,40,49)(H,41,45)(H,42,50)/t20-,21-,22+,25-,26-,29-,30-/m0/s1

> <INCHI_KEY>
IDSMYSNPUPLUKL-FYVBOTIOSA-N

> <FORMULA>
C35H47N7O8

> <MOLECULAR_WEIGHT>
693.802

> <EXACT_MASS>
693.348611501

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
71.82492881431844

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,15S,18S)-3,18-dibenzyl-6-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-15-methyl-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol

> <JCHEM_LOGP>
4.541405083957009

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.3502766070465655

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.913153279215465

> <JCHEM_PKA_STRONGEST_BASIC>
1.5973023245346492

> <JCHEM_POLAR_SURFACE_AREA>
248.35999999999993

> <JCHEM_REFRACTIVITY>
184.543

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,15S,18S)-3,18-dibenzyl-6-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-15-methyl-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       5.779  12.851   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.647  11.578   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.979  10.191   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.443  10.076   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.846   8.919   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       6.178   7.531   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       4.642   7.646   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.974   9.034   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.775   6.374   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.239   6.489   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.571   7.876   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.372   5.216   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       4.443   4.986   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       3.396   3.857   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.894   4.200   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.850   2.386   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       5.351   2.043   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       5.580   0.520   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.376  -0.440   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.014  -0.042   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.244  -1.565   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       8.218   0.918   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       9.552   0.148   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.552  -1.392   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.885   0.918   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.219   0.148   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.219  -1.392   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.553  -2.162   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.553  -3.702   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.219  -4.472   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.885  -3.702   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.885  -2.162   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      10.885   2.458   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      12.319   3.020   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.523   2.060   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      12.548   4.543   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      11.344   5.503   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      11.798   6.975   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      13.300   7.318   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      10.751   8.104   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.205   9.576   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.706   9.918   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.160  11.390   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.662  11.732   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.709  10.604   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.255   9.132   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.754   8.789   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0       9.250   7.761   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0       8.382   9.034   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       9.050  10.421   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   49                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   25   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   48                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   42                                                       
CONECT   48   40   49                                                       
CONECT   49   48    5   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  104    0
END

View in JSmol

Synonyms

Value	Source
Cyclo(phe-ala-gly-THR-ile-phe-gly)	MeSH
Cyclo(phenylalanyl-alanyl-glycyl-threonyl-isoleucyl-phenylalanyl-glycyl)	MeSH

Chemical Formula

C₃₅H₄₇N₇O₈

Average Mass

693.8020 Da

Monoisotopic Mass

693.34861 Da

IUPAC Name

(3S,6S,9S,15S,18S)-3,18-dibenzyl-6-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-15-methyl-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol

Traditional Name

(3S,6S,9S,15S,18S)-3,18-dibenzyl-6-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-15-methyl-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1N=C(O)[C@@H](N=C(O)CN=C(O)[C@H](C)N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)CN=C(O)[C@H](CC2=CC=CC=C2)N=C1O)[C@@H](C)O

InChI Identifier

InChI=1S/C35H47N7O8/c1-5-20(2)29-34(49)40-25(16-23-12-8-6-9-13-23)32(47)37-18-27(44)39-26(17-24-14-10-7-11-15-24)33(48)38-21(3)31(46)36-19-28(45)41-30(22(4)43)35(50)42-29/h6-15,20-22,25-26,29-30,43H,5,16-19H2,1-4H3,(H,36,46)(H,37,47)(H,38,48)(H,39,44)(H,40,49)(H,41,45)(H,42,50)/t20-,21-,22+,25-,26-,29-,30-/m0/s1

InChI Key

IDSMYSNPUPLUKL-FYVBOTIOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Jatropha podagrica	LOTUS Database	35616633

Chemical Taxonomy

Description

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
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Carboxamide group
Lactam
Secondary carboxylic acid amide
Secondary alcohol
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organonitrogen compound
Organooxygen 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	4.54	ChemAxon
pKa (Strongest Acidic)	2.91	ChemAxon
pKa (Strongest Basic)	1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	248.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	184.54 m³·mol⁻¹	ChemAxon
Polarizability	71.82 Å³	ChemAxon
Number of Rings	3	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

15280591

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Van den Berg AJ, Horsten SF, Kettenes-van den Bosch JJ, Beukelman CJ, Kroes BH, Leeflang BR, Labadie RP: Podacycline A and B, two cyclic peptides in the latex of Jatropha podagrica. Phytochemistry. 1996 May;42(1):129-33. doi: 10.1016/0031-9422(95)00912-4. [PubMed:8728062 ]
LOTUS database [Link]

Showing NP-Card for (3s,6s,9s,15s,18s)-3,18-dibenzyl-6-[(2s)-butan-2-yl]-9-[(1r)-1-hydroxyethyl]-15-methyl-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol (NP0261099)

MOL for NP0261099 ((3s,6s,9s,15s,18s)-3,18-dibenzyl-6-[(2s)-butan-2-yl]-9-[(1r)-1-hydroxyethyl]-15-methyl-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol)

3D MOL for NP0261099 ((3s,6s,9s,15s,18s)-3,18-dibenzyl-6-[(2s)-butan-2-yl]-9-[(1r)-1-hydroxyethyl]-15-methyl-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol)

3D SDF for NP0261099 ((3s,6s,9s,15s,18s)-3,18-dibenzyl-6-[(2s)-butan-2-yl]-9-[(1r)-1-hydroxyethyl]-15-methyl-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol)

3D-SDF for NP0261099 ((3s,6s,9s,15s,18s)-3,18-dibenzyl-6-[(2s)-butan-2-yl]-9-[(1r)-1-hydroxyethyl]-15-methyl-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol)

PDB for NP0261099 ((3s,6s,9s,15s,18s)-3,18-dibenzyl-6-[(2s)-butan-2-yl]-9-[(1r)-1-hydroxyethyl]-15-methyl-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol)

3D PDB for NP0261099 ((3s,6s,9s,15s,18s)-3,18-dibenzyl-6-[(2s)-butan-2-yl]-9-[(1r)-1-hydroxyethyl]-15-methyl-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol)

SMILES for NP0261099 ((3s,6s,9s,15s,18s)-3,18-dibenzyl-6-[(2s)-butan-2-yl]-9-[(1r)-1-hydroxyethyl]-15-methyl-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol)

INCHI for NP0261099 ((3s,6s,9s,15s,18s)-3,18-dibenzyl-6-[(2s)-butan-2-yl]-9-[(1r)-1-hydroxyethyl]-15-methyl-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol)

Structure for NP0261099 ((3s,6s,9s,15s,18s)-3,18-dibenzyl-6-[(2s)-butan-2-yl]-9-[(1r)-1-hydroxyethyl]-15-methyl-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol)

3D Structure for NP0261099 ((3s,6s,9s,15s,18s)-3,18-dibenzyl-6-[(2s)-butan-2-yl]-9-[(1r)-1-hydroxyethyl]-15-methyl-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol)