NP-MRD: Showing NP-Card for (3r,6s,9r,15r,18s)-18-benzyl-5,8,11,14,17-pentahydroxy-9-[(4-hydroxyphenyl)methyl]-6,15-dimethyl-3-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-1-oxa-4,7,10,13,16-pentaazacyclooctadeca-4,7,10,13,16-pentaen-2-one (NP0197550)

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Record Information

Version

2.0

Created at

2022-09-04 15:50:00 UTC

Updated at

2022-09-04 15:50:01 UTC

NP-MRD ID

NP0197550

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,6s,9r,15r,18s)-18-benzyl-5,8,11,14,17-pentahydroxy-9-[(4-hydroxyphenyl)methyl]-6,15-dimethyl-3-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-1-oxa-4,7,10,13,16-pentaazacyclooctadeca-4,7,10,13,16-pentaen-2-one

Description

(3R,6S,9R,15R,18S)-18-benzyl-5,8,11,14,17-pentahydroxy-9-[(4-hydroxyphenyl)methyl]-6,15-dimethyl-3-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-1-oxa-4,7,10,13,16-pentaazacyclooctadeca-4,7,10,13,16-pentaen-2-one belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Based on a literature review very few articles have been published on (3R,6S,9R,15R,18S)-18-benzyl-5,8,11,14,17-pentahydroxy-9-[(4-hydroxyphenyl)methyl]-6,15-dimethyl-3-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-1-oxa-4,7,10,13,16-pentaazacyclooctadeca-4,7,10,13,16-pentaen-2-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042217502D          

 54 57  0  0  1  0            999 V2000
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 12 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
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 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  0  0  0
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 21 22  1  6  0  0  0
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 23 24  2  0  0  0  0
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 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 23 29  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  4  0  0  0
 31 33  1  0  0  0  0
 34 33  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
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 46 47  2  0  0  0  0
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 42 50  1  0  0  0  0
 50 51  1  0  0  0  0
 12 51  1  0  0  0  0
 51 52  2  0  0  0  0
 10 53  1  0  0  0  0
 53 54  2  0  0  0  0
  7 54  1  0  0  0  0
M  END

     RDKit          3D

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  4  2  2  3
  2  1  1  0
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 54101  1  0
 53100  1  0
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 32 83  1  0
 33 84  1  0
 33 85  1  0
 36 86  1  0
M  END


  Mrv1652309042217502D          

 54 57  0  0  1  0            999 V2000
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    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 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
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 23 29  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  4  0  0  0
 31 33  1  0  0  0  0
 34 33  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  4  0  0  0
 40 42  1  0  0  0  0
 42 43  1  1  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
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 44 49  1  0  0  0  0
 42 50  1  0  0  0  0
 50 51  1  0  0  0  0
 12 51  1  0  0  0  0
 51 52  2  0  0  0  0
 10 53  1  0  0  0  0
 53 54  2  0  0  0  0
  7 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0197550

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H47N5O9/c1-24(2)18-19-53-31-16-12-29(13-17-31)21-33-40(52)54-34(22-27-8-6-5-7-9-27)39(51)43-25(3)36(48)41-23-35(47)44-32(20-28-10-14-30(46)15-11-28)38(50)42-26(4)37(49)45-33/h5-18,25-26,32-34,46H,19-23H2,1-4H3,(H,41,48)(H,42,50)(H,43,51)(H,44,47)(H,45,49)/t25-,26+,32-,33-,34+/m1/s1

> <INCHI_KEY>
JNXJCUUDHZAFNN-ZDFVXELDSA-N

> <FORMULA>
C40H47N5O9

> <MOLECULAR_WEIGHT>
741.842

> <EXACT_MASS>
741.337378113

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
78.3612678541266

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,6S,9R,15R,18S)-18-benzyl-5,8,11,14,17-pentahydroxy-9-[(4-hydroxyphenyl)methyl]-6,15-dimethyl-3-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-1-oxa-4,7,10,13,16-pentaazacyclooctadeca-4,7,10,13,16-pentaen-2-one

> <JCHEM_LOGP>
3.2829399274750743

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.297320960122553

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.702569389735433

> <JCHEM_PKA_STRONGEST_BASIC>
14.873961582867596

> <JCHEM_POLAR_SURFACE_AREA>
218.70999999999998

> <JCHEM_REFRACTIVITY>
201.36849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,6S,9R,15R,18S)-18-benzyl-5,8,11,14,17-pentahydroxy-9-[(4-hydroxyphenyl)methyl]-6,15-dimethyl-3-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-1-oxa-4,7,10,13,16-pentaazacyclooctadeca-4,7,10,13,16-pentaen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.000  10.780   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       6.668  -0.770   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       6.668   2.310   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   54                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   53                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   51                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   23                                                       
CONECT   30   21   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   50                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   44                                                       
CONECT   50   42   51                                                       
CONECT   51   50   12   52                                                  
CONECT   52   51                                                            
CONECT   53   10   54                                                       
CONECT   54   53    7                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₇N₅O₉

Average Mass

741.8420 Da

Monoisotopic Mass

741.33738 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C40H47N5O9/c1-24(2)18-19-53-31-16-12-29(13-17-31)21-33-40(52)54-34(22-27-8-6-5-7-9-27)39(51)43-25(3)36(48)41-23-35(47)44-32(20-28-10-14-30(46)15-11-28)38(50)42-26(4)37(49)45-33/h5-18,25-26,32-34,46H,19-23H2,1-4H3,(H,41,48)(H,42,50)(H,43,51)(H,44,47)(H,45,49)/t25-,26+,32-,33-,34+/m1/s1

InChI Key

JNXJCUUDHZAFNN-ZDFVXELDSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide
Macrolactam
Alpha-amino acid ester
Alpha-amino acid or derivatives
Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Cyclic carboximidic acid
Lactone
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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

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

162878687

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3r,6s,9r,15r,18s)-18-benzyl-5,8,11,14,17-pentahydroxy-9-[(4-hydroxyphenyl)methyl]-6,15-dimethyl-3-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-1-oxa-4,7,10,13,16-pentaazacyclooctadeca-4,7,10,13,16-pentaen-2-one (NP0197550)

MOL for NP0197550 ((3r,6s,9r,15r,18s)-18-benzyl-5,8,11,14,17-pentahydroxy-9-[(4-hydroxyphenyl)methyl]-6,15-dimethyl-3-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-1-oxa-4,7,10,13,16-pentaazacyclooctadeca-4,7,10,13,16-pentaen-2-one)

3D MOL for NP0197550 ((3r,6s,9r,15r,18s)-18-benzyl-5,8,11,14,17-pentahydroxy-9-[(4-hydroxyphenyl)methyl]-6,15-dimethyl-3-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-1-oxa-4,7,10,13,16-pentaazacyclooctadeca-4,7,10,13,16-pentaen-2-one)

3D SDF for NP0197550 ((3r,6s,9r,15r,18s)-18-benzyl-5,8,11,14,17-pentahydroxy-9-[(4-hydroxyphenyl)methyl]-6,15-dimethyl-3-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-1-oxa-4,7,10,13,16-pentaazacyclooctadeca-4,7,10,13,16-pentaen-2-one)

3D-SDF for NP0197550 ((3r,6s,9r,15r,18s)-18-benzyl-5,8,11,14,17-pentahydroxy-9-[(4-hydroxyphenyl)methyl]-6,15-dimethyl-3-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-1-oxa-4,7,10,13,16-pentaazacyclooctadeca-4,7,10,13,16-pentaen-2-one)

PDB for NP0197550 ((3r,6s,9r,15r,18s)-18-benzyl-5,8,11,14,17-pentahydroxy-9-[(4-hydroxyphenyl)methyl]-6,15-dimethyl-3-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-1-oxa-4,7,10,13,16-pentaazacyclooctadeca-4,7,10,13,16-pentaen-2-one)

3D PDB for NP0197550 ((3r,6s,9r,15r,18s)-18-benzyl-5,8,11,14,17-pentahydroxy-9-[(4-hydroxyphenyl)methyl]-6,15-dimethyl-3-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-1-oxa-4,7,10,13,16-pentaazacyclooctadeca-4,7,10,13,16-pentaen-2-one)

SMILES for NP0197550 ((3r,6s,9r,15r,18s)-18-benzyl-5,8,11,14,17-pentahydroxy-9-[(4-hydroxyphenyl)methyl]-6,15-dimethyl-3-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-1-oxa-4,7,10,13,16-pentaazacyclooctadeca-4,7,10,13,16-pentaen-2-one)

INCHI for NP0197550 ((3r,6s,9r,15r,18s)-18-benzyl-5,8,11,14,17-pentahydroxy-9-[(4-hydroxyphenyl)methyl]-6,15-dimethyl-3-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-1-oxa-4,7,10,13,16-pentaazacyclooctadeca-4,7,10,13,16-pentaen-2-one)

Structure for NP0197550 ((3r,6s,9r,15r,18s)-18-benzyl-5,8,11,14,17-pentahydroxy-9-[(4-hydroxyphenyl)methyl]-6,15-dimethyl-3-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-1-oxa-4,7,10,13,16-pentaazacyclooctadeca-4,7,10,13,16-pentaen-2-one)

3D Structure for NP0197550 ((3r,6s,9r,15r,18s)-18-benzyl-5,8,11,14,17-pentahydroxy-9-[(4-hydroxyphenyl)methyl]-6,15-dimethyl-3-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-1-oxa-4,7,10,13,16-pentaazacyclooctadeca-4,7,10,13,16-pentaen-2-one)