NP-MRD: Showing NP-Card for (3s,6s,12s,15s,18s,21s)-12,15-dibenzyl-14,17,20-trihydroxy-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentaazatricyclo[19.3.0.0⁶,¹⁰]tetracosa-13,16,19-triene-2,5,11-trione (NP0235184)

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Record Information

Version

1.0

Created at

2022-09-06 17:40:12 UTC

Updated at

2022-09-06 17:40:12 UTC

NP-MRD ID

NP0235184

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,6s,12s,15s,18s,21s)-12,15-dibenzyl-14,17,20-trihydroxy-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentaazatricyclo[19.3.0.0⁶,¹⁰]tetracosa-13,16,19-triene-2,5,11-trione

Description

Exumolide B 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. It was first documented in 2022 (PMID: 36088043). Based on a literature review a significant number of articles have been published on Exumolide B (PMID: 36087927) (PMID: 36087886) (PMID: 36087866) (PMID: 36087840).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062219402D          

 52 56  0  0  1  0            999 V2000
    7.7907   -5.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869   -4.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2184   -5.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4515   -3.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7200   -3.5953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6847   -2.7711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3808   -2.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1123   -2.7098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3455   -1.5041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9343   -0.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5668   -0.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9227   -0.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6140   -1.1226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5786   -0.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2748    0.1444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8471    0.0831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8118    0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5079    1.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4726    2.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2394    0.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1510   -0.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4195    0.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3841    0.8462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7234   -0.4208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.4727   -0.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7587   -1.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0626   -1.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3311   -1.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979   -2.5120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4018   -2.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703   -2.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6316   -4.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2924   -3.6566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0239   -4.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0593   -4.8623    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
  2  4  1  0  0  0  0
  5  4  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  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  1  0  0  0
 13 14  1  0  0  0  0
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 16 17  1  1  0  0  0
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 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
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 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 31 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  2  0  0  0  0
  5 51  1  0  0  0  0
 51 52  1  4  0  0  0
M  END

     RDKit          3D

105109  0  0  0  0  0  0  0  0999 V2000
    4.3886   -1.7096   -1.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8185   -1.5719   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5692   -4.0230   -1.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4753   -3.6124    1.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5539   -6.7001    1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159   -6.6383    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1165   -1.3321    1.4329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622   -0.1424    1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1061    0.5346    0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2444    2.3349    0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
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 51  5  1  0
 13  9  1  0
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 45 98  1  0
 46 99  1  1
 47100  1  0
 47101  1  0
 48102  1  0
 48103  1  0
 49104  1  0
 49105  1  0
M  END


  Mrv1652309062219402D          

 52 56  0  0  1  0            999 V2000
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    3.9285   -0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4727   -0.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8998   -1.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -1.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0626   -1.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3311   -1.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979   -2.5120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4018   -2.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703   -2.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742   -3.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2427   -2.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073   -1.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9035   -1.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8294   -2.8936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8648   -3.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1686   -4.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5963   -4.0993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6316   -4.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9355   -5.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9708   -6.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2747   -6.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5432   -6.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079   -5.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2040   -4.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2924   -3.6566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0239   -4.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0593   -4.8623    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
  2  4  1  0  0  0  0
  5  4  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  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 31 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  2  0  0  0  0
  5 51  1  0  0  0  0
 51 52  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0235184

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@@H]1OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H]2CCCN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H53N5O7/c1-25(2)21-29-35(46)41-30(23-27-13-7-5-8-14-27)36(47)43-31(24-28-15-9-6-10-16-28)38(49)45-20-12-18-33(45)40(51)52-34(22-26(3)4)39(50)44-19-11-17-32(44)37(48)42-29/h5-10,13-16,25-26,29-34H,11-12,17-24H2,1-4H3,(H,41,46)(H,42,48)(H,43,47)/t29-,30-,31-,32-,33-,34-/m0/s1

> <INCHI_KEY>
UKNLOTSPGMNMKR-CVUOCSEZSA-N

> <FORMULA>
C40H53N5O7

> <MOLECULAR_WEIGHT>
715.892

> <EXACT_MASS>
715.394499067

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
77.62686831626077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,12S,15S,18S,21S)-12,15-dibenzyl-14,17,20-trihydroxy-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentaazatricyclo[19.3.0.0^{6,10}]tetracosa-13,16,19-triene-2,5,11-trione

> <JCHEM_LOGP>
4.865698969422569

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.8665616327689696

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.48973143641747807

> <JCHEM_PKA_STRONGEST_BASIC>
5.225586869149086

> <JCHEM_POLAR_SURFACE_AREA>
164.69

> <JCHEM_REFRACTIVITY>
195.36310000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,12S,15S,18S,21S)-12,15-dibenzyl-14,17,20-trihydroxy-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentaazatricyclo[19.3.0.0^{6,10}]tetracosa-13,16,19-triene-2,5,11-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      14.543  -9.788   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.842  -8.962   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.208  -9.674   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.776  -7.423   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.411  -6.711   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      14.345  -5.173   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      15.644  -4.346   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      17.010  -5.058   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      15.578  -2.808   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.677  -1.729   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.991  -0.350   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.789  -0.871   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      14.213  -2.096   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      14.147  -0.557   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      15.446   0.270   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.781   0.155   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.715   1.694   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.015   2.520   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.949   4.059   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.380   1.808   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.482  -0.671   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.116   0.041   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.050   1.579   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.817  -0.786   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.333  -0.373   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.482  -1.656   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.280  -2.715   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       8.883  -2.324   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       7.583  -3.151   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.218  -2.438   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.649  -4.689   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.350  -5.516   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.985  -4.803   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.685  -5.630   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.320  -4.918   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.254  -3.379   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.553  -2.553   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.919  -3.265   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       9.015  -5.401   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       9.081  -6.940   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.781  -7.766   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      10.446  -7.652   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.512  -9.191   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.213 -10.017   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.279 -11.556   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.979 -12.382   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.614 -11.670   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.548 -10.131   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.847  -9.305   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      11.746  -6.826   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      13.111  -7.538   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      13.177  -9.076   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   51                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   24   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   39                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   31   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    5   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₃N₅O₇

Average Mass

715.8920 Da

Monoisotopic Mass

715.39450 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H]1OC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H]2CCCN2C1=O

InChI Identifier

InChI=1S/C40H53N5O7/c1-25(2)21-29-35(46)41-30(23-27-13-7-5-8-14-27)36(47)43-31(24-28-15-9-6-10-16-28)38(49)45-20-12-18-33(45)40(51)52-34(22-26(3)4)39(50)44-19-11-17-32(44)37(48)42-29/h5-10,13-16,25-26,29-34H,11-12,17-24H2,1-4H3,(H,41,46)(H,42,48)(H,43,47)/t29-,30-,31-,32-,33-,34-/m0/s1

InChI Key

UKNLOTSPGMNMKR-CVUOCSEZSA-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 lactam
Alpha-amino acid ester
Macrolactam
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Secondary carboxylic acid amide
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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

C00028262

Chemspider ID

8803978

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10628615

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Motahari Rad H, Mowla SJ, Ramazanali F, Rezazadeh Valojerdi M: Characterization of altered microRNAs related to different phenotypes of polycystic ovarian syndrome (PCOS) in serum, follicular fluid, and cumulus cells. Taiwan J Obstet Gynecol. 2022 Sep;61(5):768-779. doi: 10.1016/j.tjog.2022.05.013. [PubMed:36088043 ]
Pontrelli G, Huscher C, Scioscia M, Brusca F, Tedeschi U, Greco P, Mancarella M, Biglia N, Novara L: End-to-end versus side-to-end anastomosis after bowel resection for deep infiltrating endometriosis: a retrospective study. J Gynecol Obstet Hum Reprod. 2022 Sep 7:102472. doi: 10.1016/j.jogoh.2022.102472. [PubMed:36087927 ]
Qi H, Cai H, Liu X, Liu S, Ding C, Xu M: The cytokinin type-B response regulator PeRR12 is a negative regulator of adventitious rooting and salt tolerance in poplar. Plant Sci. 2022 Sep 7:111456. doi: 10.1016/j.plantsci.2022.111456. [PubMed:36087886 ]
Shah L, Latif A, Williams KJ, Tirella A: Role of stiffness and physico-chemical properties of tumour microenvironment on breast cancer cell stemness. Acta Biomater. 2022 Sep 7. pii: S1742-7061(22)00557-8. doi: 10.1016/j.actbio.2022.08.074. [PubMed:36087866 ]
Temme JS, Crainic JA, Walker LM, Yang W, Tan Z, Huang X, Gildersleeve JC: Microarray-guided evaluation of the frequency, B cell origins, and selectivity of human glycan-binding antibodies reveals new insights and novel antibodies. J Biol Chem. 2022 Sep 7:102468. doi: 10.1016/j.jbc.2022.102468. [PubMed:36087840 ]
LOTUS database [Link]

Showing NP-Card for (3s,6s,12s,15s,18s,21s)-12,15-dibenzyl-14,17,20-trihydroxy-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentaazatricyclo[19.3.0.0⁶,¹⁰]tetracosa-13,16,19-triene-2,5,11-trione (NP0235184)

MOL for NP0235184 ((3s,6s,12s,15s,18s,21s)-12,15-dibenzyl-14,17,20-trihydroxy-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentaazatricyclo[19.3.0.0⁶,¹⁰]tetracosa-13,16,19-triene-2,5,11-trione)

3D MOL for NP0235184 ((3s,6s,12s,15s,18s,21s)-12,15-dibenzyl-14,17,20-trihydroxy-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentaazatricyclo[19.3.0.0⁶,¹⁰]tetracosa-13,16,19-triene-2,5,11-trione)

3D SDF for NP0235184 ((3s,6s,12s,15s,18s,21s)-12,15-dibenzyl-14,17,20-trihydroxy-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentaazatricyclo[19.3.0.0⁶,¹⁰]tetracosa-13,16,19-triene-2,5,11-trione)

3D-SDF for NP0235184 ((3s,6s,12s,15s,18s,21s)-12,15-dibenzyl-14,17,20-trihydroxy-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentaazatricyclo[19.3.0.0⁶,¹⁰]tetracosa-13,16,19-triene-2,5,11-trione)

PDB for NP0235184 ((3s,6s,12s,15s,18s,21s)-12,15-dibenzyl-14,17,20-trihydroxy-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentaazatricyclo[19.3.0.0⁶,¹⁰]tetracosa-13,16,19-triene-2,5,11-trione)

3D PDB for NP0235184 ((3s,6s,12s,15s,18s,21s)-12,15-dibenzyl-14,17,20-trihydroxy-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentaazatricyclo[19.3.0.0⁶,¹⁰]tetracosa-13,16,19-triene-2,5,11-trione)

SMILES for NP0235184 ((3s,6s,12s,15s,18s,21s)-12,15-dibenzyl-14,17,20-trihydroxy-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentaazatricyclo[19.3.0.0⁶,¹⁰]tetracosa-13,16,19-triene-2,5,11-trione)

INCHI for NP0235184 ((3s,6s,12s,15s,18s,21s)-12,15-dibenzyl-14,17,20-trihydroxy-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentaazatricyclo[19.3.0.0⁶,¹⁰]tetracosa-13,16,19-triene-2,5,11-trione)

Structure for NP0235184 ((3s,6s,12s,15s,18s,21s)-12,15-dibenzyl-14,17,20-trihydroxy-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentaazatricyclo[19.3.0.0⁶,¹⁰]tetracosa-13,16,19-triene-2,5,11-trione)

3D Structure for NP0235184 ((3s,6s,12s,15s,18s,21s)-12,15-dibenzyl-14,17,20-trihydroxy-3,18-bis(2-methylpropyl)-4-oxa-1,10,13,16,19-pentaazatricyclo[19.3.0.0⁶,¹⁰]tetracosa-13,16,19-triene-2,5,11-trione)