NP-MRD: Showing NP-Card for {12-benzyl-5,8,11,14,17-pentahydroxy-6-[3-(c-hydroxycarbonimidoylamino)propyl]-15-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2-oxo-19-pentyl-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-3-yl}acetic acid (NP0162038)

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Record Information

Version

2.0

Created at

2022-09-02 20:22:02 UTC

Updated at

2022-09-02 20:22:02 UTC

NP-MRD ID

NP0162038

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{12-benzyl-5,8,11,14,17-pentahydroxy-6-[3-(c-hydroxycarbonimidoylamino)propyl]-15-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2-oxo-19-pentyl-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-3-yl}acetic acid

Description

2-(12-Benzyl-5,8,11,14,17-pentahydroxy-6-{3-[(C-hydroxycarbonimidoyl)amino]propyl}-15-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2-oxo-19-pentyl-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-3-yl)acetic acid 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 2-(12-benzyl-5,8,11,14,17-pentahydroxy-6-{3-[(C-hydroxycarbonimidoyl)amino]propyl}-15-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2-oxo-19-pentyl-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-3-yl)acetic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022222222D          

 58 60  0  0  0  0            999 V2000
   -1.9003   -0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1367    0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4844   -0.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792    0.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314   -0.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950   -0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1430    0.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5555    1.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199    1.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625    0.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632    1.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1811    2.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757    2.6517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8776    0.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8776    0.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5921    1.3990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3066    0.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5615    1.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0095    2.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2025    2.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505    2.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9054    3.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    3.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2644    3.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0211    1.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0211    2.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7355    0.9865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7355    0.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4500   -0.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1645    0.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1645    0.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8789    1.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5934    0.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3079    1.3990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5934    0.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8789   -0.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0211   -0.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3066    0.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0211   -1.0760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3066   -1.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3066   -2.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0211   -2.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7355   -2.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4500   -2.7260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1645   -2.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1645   -1.4885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8789   -2.7260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5921   -1.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5921   -0.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8776   -1.4885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632   -1.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632   -1.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8776   -2.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5921   -1.9010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8776   -3.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4487   -1.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4487   -2.3135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7342   -1.0760    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  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  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  4  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  4  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 30 36  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  4  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 40 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 50 51  1  4  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 51 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
  6 58  1  0  0  0  0
M  END

     RDKit          3D

111113  0  0  0  0  0  0  0  0999 V2000
   -4.5171    4.6442    0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0404    5.4012    0.5006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8130    5.8733   -0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6004    6.8938   -1.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7676    5.3616   -1.4500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1259    4.1154   -1.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394    3.7862   -2.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2956    2.5327   -1.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619    2.4113   -0.4973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2705    2.5061    0.7024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460    1.7888    1.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4681    2.4023    2.6142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2910    0.3622    1.3106 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7070    0.0884    1.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7703    0.6559    1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3576    1.8554    1.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3876    2.3652    0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8271    1.6577   -0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8433    2.1346   -1.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2311    0.4354   -0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2278   -0.0409   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070   -0.1763   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402   -1.2969   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8968   -1.4657   -1.8455 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3573   -3.5835    0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427   -4.2515   -0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0808   -4.6001   -2.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2564   -6.0556   -2.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1868   -3.0444   -0.3052 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8642   -4.0004   -0.6081 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736   -3.5113    1.6993 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0604   -4.7101    2.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712   -4.5519    1.6727 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809   -2.3163    2.2986 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2279   -1.4065    2.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542   -0.3528    3.3777 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6013   -1.2572    2.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7910   -1.0997    0.5985 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2523   -0.7879    0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5765   -0.6201   -1.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0488   -0.3196   -1.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453   -1.4000   -0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4108   -1.0492   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8632   -0.3522   -0.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0053    1.4172   -0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8846    3.3094    2.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6176   -0.2065    2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7230    0.4060    2.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8305   -1.0352    1.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0954    2.4809    2.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8643    3.3026    0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5293    2.7178   -2.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9157   -4.2700   -3.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5732   -5.1041    0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2675   -2.1051    2.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309022222222D          

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 30 36  1  0  0  0  0
 28 37  1  0  0  0  0
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 37 39  2  0  0  0  0
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 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
  6 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0162038

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC1CC(O)=NC(CO)C(O)=NC(CC2=CC=CC=C2)C(O)=NC(CC2=CC=C(O)C=C2)C(O)=NC(CCCNC(O)=N)C(O)=NC(CC(O)=O)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C39H53N7O12/c1-2-3-5-11-26-20-32(49)42-31(22-47)37(55)45-28(18-23-9-6-4-7-10-23)36(54)44-29(19-24-13-15-25(48)16-14-24)35(53)43-27(12-8-17-41-39(40)57)34(52)46-30(21-33(50)51)38(56)58-26/h4,6-7,9-10,13-16,26-31,47-48H,2-3,5,8,11-12,17-22H2,1H3,(H,42,49)(H,43,53)(H,44,54)(H,45,55)(H,46,52)(H,50,51)(H3,40,41,57)

> <INCHI_KEY>
ONZIPRUJMWNLDH-UHFFFAOYSA-N

> <FORMULA>
C39H53N7O12

> <MOLECULAR_WEIGHT>
811.89

> <EXACT_MASS>
811.375220175

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
82.95650536418732

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(12-benzyl-5,8,11,14,17-pentahydroxy-6-{3-[(C-hydroxycarbonimidoyl)amino]propyl}-15-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2-oxo-19-pentyl-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-3-yl)acetic acid

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
3.0425040201821836

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.8428032298540775

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.3519147309492432

> <JCHEM_PKA_STRONGEST_BASIC>
15.000000000276758

> <JCHEM_POLAR_SURFACE_AREA>
323.12

> <JCHEM_REFRACTIVITY>
217.9607000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{12-benzyl-5,8,11,14,17-pentahydroxy-6-[3-(C-hydroxycarbonimidoylamino)propyl]-15-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2-oxo-19-pentyl-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-3-yl}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.547  -0.188   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.122   0.395   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.904  -0.548   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.521   0.035   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.739  -0.908   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.164  -0.325   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.134   0.820   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.904   2.153   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.277   3.560   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       4.410   1.833   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       5.905   2.611   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.938   4.151   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.621   4.950   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.238   1.841   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.238   0.301   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       8.572   2.611   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       9.906   1.841   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.382   3.306   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.351   4.451   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.845   4.130   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.814   5.275   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.290   6.739   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.796   7.060   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.827   5.915   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.239   2.611   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.239   4.151   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      12.573   1.841   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      12.573   0.301   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.907  -0.469   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.240   0.301   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.240   1.841   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.574   2.611   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.908   1.841   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      19.241   2.611   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      17.908   0.301   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.574  -0.469   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.239  -0.469   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.906   0.301   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0      11.239  -2.009   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       9.906  -2.779   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.906  -4.319   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.239  -5.089   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.573  -4.319   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      13.907  -5.089   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      15.240  -4.319   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      15.240  -2.779   0.000  0.00  0.00           N+0
HETATM   47  O   UNK     0      16.574  -5.089   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       8.572  -2.009   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       8.572  -0.469   0.000  0.00  0.00           O+0
HETATM   50  N   UNK     0       7.238  -2.779   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0       5.905  -2.009   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.905  -3.549   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.238  -4.319   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       8.572  -3.549   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       7.238  -5.859   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       4.571  -2.779   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       4.571  -4.319   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       3.237  -2.009   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   58                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   17   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   37                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   30                                                       
CONECT   37   28   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   48                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   40   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   51   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56    6                                                       
MASTER        0    0    0    0    0    0    0    0   58    0  120    0
END

View in JSmol

Synonyms

Value	Source
2-(12-Benzyl-5,8,11,14,17-pentahydroxy-6-{3-[(C-hydroxycarbonimidoyl)amino]propyl}-15-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2-oxo-19-pentyl-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-3-yl)acetate	Generator

Chemical Formula

C₃₉H₅₃N₇O₁₂

Average Mass

811.8900 Da

Monoisotopic Mass

811.37522 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCC1CC(O)=NC(CO)C(O)=NC(CC2=CC=CC=C2)C(O)=NC(CC2=CC=C(O)C=C2)C(O)=NC(CCCNC(O)=N)C(O)=NC(CC(O)=O)C(=O)O1

InChI Identifier

InChI=1S/C39H53N7O12/c1-2-3-5-11-26-20-32(49)42-31(22-47)37(55)45-28(18-23-9-6-4-7-10-23)36(54)44-29(19-24-13-15-25(48)16-14-24)35(53)43-27(12-8-17-41-39(40)57)34(52)46-30(21-33(50)51)38(56)58-26/h4,6-7,9-10,13-16,26-31,47-48H,2-3,5,8,11-12,17-22H2,1H3,(H,42,49)(H,43,53)(H,44,54)(H,45,55)(H,46,52)(H,50,51)(H3,40,41,57)

InChI Key

ONZIPRUJMWNLDH-UHFFFAOYSA-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
Alpha-amino acid ester
Macrolactam
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Cyclic carboximidic acid
Carboxylic acid ester
Isourea
Lactone
Carboximidamide
Organic 1,3-dipolar compound
Polyol
Azacycle
Propargyl-type 1,3-dipolar organic compound
Organoheterocyclic compound
Oxacycle
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Primary alcohol
Hydrocarbon derivative
Organic oxide
Imine
Alcohol
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Organopnictogen 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	1.1	ALOGPS
logS	-4.1	ALOGPS

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

75576826

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {12-benzyl-5,8,11,14,17-pentahydroxy-6-[3-(c-hydroxycarbonimidoylamino)propyl]-15-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2-oxo-19-pentyl-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-3-yl}acetic acid (NP0162038)

MOL for NP0162038 ({12-benzyl-5,8,11,14,17-pentahydroxy-6-[3-(c-hydroxycarbonimidoylamino)propyl]-15-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2-oxo-19-pentyl-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-3-yl}acetic acid)

3D MOL for NP0162038 ({12-benzyl-5,8,11,14,17-pentahydroxy-6-[3-(c-hydroxycarbonimidoylamino)propyl]-15-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2-oxo-19-pentyl-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-3-yl}acetic acid)

3D SDF for NP0162038 ({12-benzyl-5,8,11,14,17-pentahydroxy-6-[3-(c-hydroxycarbonimidoylamino)propyl]-15-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2-oxo-19-pentyl-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-3-yl}acetic acid)

3D-SDF for NP0162038 ({12-benzyl-5,8,11,14,17-pentahydroxy-6-[3-(c-hydroxycarbonimidoylamino)propyl]-15-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2-oxo-19-pentyl-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-3-yl}acetic acid)

PDB for NP0162038 ({12-benzyl-5,8,11,14,17-pentahydroxy-6-[3-(c-hydroxycarbonimidoylamino)propyl]-15-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2-oxo-19-pentyl-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-3-yl}acetic acid)

3D PDB for NP0162038 ({12-benzyl-5,8,11,14,17-pentahydroxy-6-[3-(c-hydroxycarbonimidoylamino)propyl]-15-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2-oxo-19-pentyl-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-3-yl}acetic acid)

SMILES for NP0162038 ({12-benzyl-5,8,11,14,17-pentahydroxy-6-[3-(c-hydroxycarbonimidoylamino)propyl]-15-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2-oxo-19-pentyl-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-3-yl}acetic acid)

INCHI for NP0162038 ({12-benzyl-5,8,11,14,17-pentahydroxy-6-[3-(c-hydroxycarbonimidoylamino)propyl]-15-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2-oxo-19-pentyl-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-3-yl}acetic acid)

Structure for NP0162038 ({12-benzyl-5,8,11,14,17-pentahydroxy-6-[3-(c-hydroxycarbonimidoylamino)propyl]-15-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2-oxo-19-pentyl-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-3-yl}acetic acid)

3D Structure for NP0162038 ({12-benzyl-5,8,11,14,17-pentahydroxy-6-[3-(c-hydroxycarbonimidoylamino)propyl]-15-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2-oxo-19-pentyl-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-3-yl}acetic acid)