NP-MRD: Showing NP-Card for 2-{[(10e,12e)-1,9-dihydroxyoctadeca-10,12-dien-1-ylidene]amino}-n-[5,8,11,15-tetrahydroxy-6-(hydroxymethyl)-9-(1h-indol-3-ylmethyl)-17-methyl-2-oxo-1-oxa-4,7,10,14-tetraazacycloheptadeca-4,7,10,14-tetraen-16-yl]pentanediimidic acid (NP0280753)

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Record Information

Version

2.0

Created at

2022-09-09 06:43:13 UTC

Updated at

2022-09-09 06:43:13 UTC

NP-MRD ID

NP0280753

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[(10e,12e)-1,9-dihydroxyoctadeca-10,12-dien-1-ylidene]amino}-n-[5,8,11,15-tetrahydroxy-6-(hydroxymethyl)-9-(1h-indol-3-ylmethyl)-17-methyl-2-oxo-1-oxa-4,7,10,14-tetraazacycloheptadeca-4,7,10,14-tetraen-16-yl]pentanediimidic acid

Description

156223-06-2, Also known as aselacin a, 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 156223-06-2.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092208432D          

 65 67  0  0  0  0            999 V2000
  -11.4649    5.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7505    5.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0360    5.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3215    5.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6071    5.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8926    5.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1781    5.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4636    5.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7492    5.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0347    5.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0347    6.5780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3202    5.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6058    5.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8913    5.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1768    5.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623    5.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479    5.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0334    5.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    5.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    6.5780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    5.3405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1100    5.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245    5.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245    4.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5389    4.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2534    4.5155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5389    3.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1100    6.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    6.9905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245    6.9905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245    7.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0480    7.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716    7.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5429    8.1889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072    8.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9243    9.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5766   10.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3402    9.9627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4652   11.0924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175   11.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062   12.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2426   12.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5411   12.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9113   12.8262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237   13.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8652   14.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3294   15.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522   14.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5106   14.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464   13.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8811   11.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924   10.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5334   11.7904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2970   11.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9492   11.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8379   12.8007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4083   10.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1719   10.3483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7560   10.1555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8674    9.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2151    8.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515    9.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3264    8.0155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741    7.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8032    6.6955    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  4  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  4  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  4  0  0  0
 35 36  1  0  0  0  0
 36 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  2  0  0  0  0
 43 44  1  0  0  0  0
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 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 42 50  1  0  0  0  0
 45 50  1  0  0  0  0
 40 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 53 54  1  4  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 54 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  2  0  0  0  0
 59 60  1  4  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 31 64  1  0  0  0  0
 64 65  1  0  0  0  0
M  END

     RDKit          3D

133135  0  0  0  0  0  0  0  0999 V2000
   -2.9193    3.7152   -0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8910    3.6178   -0.1383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604    4.2859    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941    5.2413    1.4743 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792    4.1241    0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764    2.8853    0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375    1.5843    0.9255 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1911    0.4816    0.3067 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4618    0.1593   -0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1108    0.9405   -1.9632 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1834   -1.1036   -1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9320   -1.5659    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9653   -0.5671    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9472   -0.3717   -0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    0.6227   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0227    0.9311   -1.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8002   -0.2460   -1.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6125   -0.9455   -0.7003 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8602   -1.5886    0.2630 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6323   -0.0504   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8530   -0.4825    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9154    0.3142    0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1288   -0.2450    0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2057    0.5259    1.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4361    0.7070    0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2943   -0.4069    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7585   -1.4720   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8738   -2.4966   -0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8511    1.4046    1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1829    2.2229    2.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0985   -0.2032   -0.0538 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.2841    0.5606   -2.3769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0951    0.8171   -1.0209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2203    1.0081   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2450    1.9972    0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3029    1.5286    1.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8324    1.5576    3.1917 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6018    0.8008    1.0721 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2274   -0.3152    1.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6778   -0.3399    1.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4825    0.3711    2.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7622    0.2217    2.3899 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8572   -0.5633    1.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0145   -1.1777   -1.8953 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -10.1466   -1.5082   -3.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6058   -1.0887   -2.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3848   -0.1943   -3.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6966   -1.7693   -1.9153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6753   -2.7297   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2539   -3.1463   -0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0501   -4.3902   -0.7359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2852   -2.2498   -0.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7389   -1.4955    0.4708 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.7810    5.1917    1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6150    4.3781    1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5052    2.7851   -0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5806    0.4444   -2.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1783   -0.9900   -2.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1922   -1.7529   -1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2049   -1.4543    1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3795    0.9682    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309092208432D          

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M  END
> <DATABASE_ID>
NP0280753

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C\C=C\C(O)CCCCCCCC(O)=NC(CCC(O)=N)C(O)=NC1C(C)OC(=O)CN=C(O)C(CO)N=C(O)C(CC2=CNC3=CC=CC=C23)N=C(O)CCN=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C46H68N8O11/c1-3-4-5-6-7-9-12-17-32(56)18-13-10-8-11-14-21-39(58)51-35(22-23-38(47)57)44(62)54-42-30(2)65-41(60)28-50-43(61)37(29-55)53-45(63)36(52-40(59)24-25-48-46(42)64)26-31-27-49-34-20-16-15-19-33(31)34/h7,9,12,15-17,19-20,27,30,32,35-37,42,49,55-56H,3-6,8,10-11,13-14,18,21-26,28-29H2,1-2H3,(H2,47,57)(H,48,64)(H,50,61)(H,51,58)(H,52,59)(H,53,63)(H,54,62)/b9-7+,17-12+

> <INCHI_KEY>
AYUIKFCHOSVYEV-DGRUYDBLSA-N

> <FORMULA>
C46H68N8O11

> <MOLECULAR_WEIGHT>
909.095

> <EXACT_MASS>
908.500755042

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
99.70183596498717

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(10E,12E)-1,9-dihydroxyoctadeca-10,12-dien-1-ylidene]amino}-N-[5,8,11,15-tetrahydroxy-6-(hydroxymethyl)-9-[(1H-indol-3-yl)methyl]-17-methyl-2-oxo-1-oxa-4,7,10,14-tetraazacycloheptadeca-4,7,10,14-tetraen-16-yl]pentanediimidic acid

> <JCHEM_LOGP>
3.728493968481416

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.801387664914497

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.5139801171110898

> <JCHEM_PKA_STRONGEST_BASIC>
12.79283327012546

> <JCHEM_POLAR_SURFACE_AREA>
322.17

> <JCHEM_REFRACTIVITY>
255.92920000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(10E,12E)-1,9-dihydroxyoctadeca-10,12-dien-1-ylidene]amino}-N-[5,8,11,15-tetrahydroxy-6-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-17-methyl-2-oxo-1-oxa-4,7,10,14-tetraazacycloheptadeca-4,7,10,14-tetraen-16-yl]pentanediimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0     -21.401   9.969   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -20.068  10.739   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -18.734   9.969   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -17.400  10.739   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -16.067   9.969   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.733  10.739   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.399   9.969   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.065  10.739   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.732   9.969   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.398  10.739   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -9.398  12.279   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -8.064   9.969   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.731  10.739   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.397   9.969   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.063  10.739   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.730   9.969   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.396  10.739   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.062   9.969   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.271  10.739   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.271  12.279   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       2.605   9.969   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       3.939  10.739   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.272   9.969   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.272   8.429   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.606   7.659   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       7.940   8.429   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0       6.606   6.119   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.939  12.279   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.605  13.049   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0       5.272  13.049   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       5.272  14.589   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.823  14.068   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.374  13.548   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0       2.880  15.286   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       3.747  16.559   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.592  18.237   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.810  19.180   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.235  18.597   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0       4.602  20.706   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       5.819  21.649   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.612  23.175   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.186  23.758   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.877  22.947   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       1.701  23.942   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0       2.284  25.368   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.615  26.755   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.482  28.028   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.017  27.914   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.687  26.527   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.820  25.254   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.245  21.066   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       7.453  19.540   0.000  0.00  0.00           O+0
HETATM   53  N   UNK     0       8.462  22.009   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0       9.888  21.426   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      11.105  22.369   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      10.897  23.895   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      10.095  19.900   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      11.521  19.317   0.000  0.00  0.00           O+0
HETATM   59  N   UNK     0       8.878  18.957   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0       9.086  17.431   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       7.868  16.488   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       6.443  17.071   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       8.076  14.962   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       6.858  14.019   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       7.099  12.498   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   22   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   64                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   51                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   50                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   42   45                                                  
CONECT   51   40   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55   57                                                  
CONECT   55   54   56                                                       
CONECT   56   55                                                            
CONECT   57   54   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64                                                       
CONECT   64   63   31   65                                                  
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  134    0
END

View in JSmol

Synonyms

Value	Source
Aselacin a	MeSH

Chemical Formula

C₄₆H₆₈N₈O₁₁

Average Mass

909.0950 Da

Monoisotopic Mass

908.50076 Da

IUPAC Name

2-{[(10E,12E)-1,9-dihydroxyoctadeca-10,12-dien-1-ylidene]amino}-N-[5,8,11,15-tetrahydroxy-6-(hydroxymethyl)-9-[(1H-indol-3-yl)methyl]-17-methyl-2-oxo-1-oxa-4,7,10,14-tetraazacycloheptadeca-4,7,10,14-tetraen-16-yl]pentanediimidic acid

Traditional Name

2-{[(10E,12E)-1,9-dihydroxyoctadeca-10,12-dien-1-ylidene]amino}-N-[5,8,11,15-tetrahydroxy-6-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-17-methyl-2-oxo-1-oxa-4,7,10,14-tetraazacycloheptadeca-4,7,10,14-tetraen-16-yl]pentanediimidic acid

CAS Registry Number

Not Available

SMILES

CCCCC\C=C\C=C\C(O)CCCCCCCC(O)=NC(CCC(O)=N)C(O)=NC1C(C)OC(=O)CN=C(O)C(CO)N=C(O)C(CC2=CNC3=CC=CC=C23)N=C(O)CCN=C1O

InChI Identifier

InChI=1S/C46H68N8O11/c1-3-4-5-6-7-9-12-17-32(56)18-13-10-8-11-14-21-39(58)51-35(22-23-38(47)57)44(62)54-42-30(2)65-41(60)28-50-43(61)37(29-55)53-45(63)36(52-40(59)24-25-48-46(42)64)26-31-27-49-34-20-16-15-19-33(31)34/h7,9,12,15-17,19-20,27,30,32,35-37,42,49,55-56H,3-6,8,10-11,13-14,18,21-26,28-29H2,1-2H3,(H2,47,57)(H,48,64)(H,50,61)(H,51,58)(H,52,59)(H,53,63)(H,54,62)/b9-7+,17-12+

InChI Key

AYUIKFCHOSVYEV-DGRUYDBLSA-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

Alpha-dipeptide
Cyclic depsipeptide
Glutamine or derivatives
Macrolide lactam
Alpha-amino acid ester
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Beta amino acid or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Fatty amide
Fatty acyl
N-acyl-amine
Benzenoid
Substituted pyrrole
Pyrrole
Heteroaromatic compound
Secondary carboxylic acid amide
Secondary alcohol
Primary carboxylic acid amide
Carboxamide group
Lactone
Lactam
Carboxylic acid ester
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carboxylic acid derivative
Azacycle
Oxacycle
Organic oxide
Alcohol
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Primary alcohol
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
logP	3.73	ChemAxon
pKa (Strongest Acidic)	-0.51	ChemAxon
pKa (Strongest Basic)	12.79	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	322.17 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	255.93 m³·mol⁻¹	ChemAxon
Polarizability	99.7 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

C00016613

Chemspider ID

4952786

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6450165

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[(10e,12e)-1,9-dihydroxyoctadeca-10,12-dien-1-ylidene]amino}-n-[5,8,11,15-tetrahydroxy-6-(hydroxymethyl)-9-(1h-indol-3-ylmethyl)-17-methyl-2-oxo-1-oxa-4,7,10,14-tetraazacycloheptadeca-4,7,10,14-tetraen-16-yl]pentanediimidic acid (NP0280753)

MOL for NP0280753 (2-{[(10e,12e)-1,9-dihydroxyoctadeca-10,12-dien-1-ylidene]amino}-n-[5,8,11,15-tetrahydroxy-6-(hydroxymethyl)-9-(1h-indol-3-ylmethyl)-17-methyl-2-oxo-1-oxa-4,7,10,14-tetraazacycloheptadeca-4,7,10,14-tetraen-16-yl]pentanediimidic acid)

3D MOL for NP0280753 (2-{[(10e,12e)-1,9-dihydroxyoctadeca-10,12-dien-1-ylidene]amino}-n-[5,8,11,15-tetrahydroxy-6-(hydroxymethyl)-9-(1h-indol-3-ylmethyl)-17-methyl-2-oxo-1-oxa-4,7,10,14-tetraazacycloheptadeca-4,7,10,14-tetraen-16-yl]pentanediimidic acid)

3D SDF for NP0280753 (2-{[(10e,12e)-1,9-dihydroxyoctadeca-10,12-dien-1-ylidene]amino}-n-[5,8,11,15-tetrahydroxy-6-(hydroxymethyl)-9-(1h-indol-3-ylmethyl)-17-methyl-2-oxo-1-oxa-4,7,10,14-tetraazacycloheptadeca-4,7,10,14-tetraen-16-yl]pentanediimidic acid)

3D-SDF for NP0280753 (2-{[(10e,12e)-1,9-dihydroxyoctadeca-10,12-dien-1-ylidene]amino}-n-[5,8,11,15-tetrahydroxy-6-(hydroxymethyl)-9-(1h-indol-3-ylmethyl)-17-methyl-2-oxo-1-oxa-4,7,10,14-tetraazacycloheptadeca-4,7,10,14-tetraen-16-yl]pentanediimidic acid)

PDB for NP0280753 (2-{[(10e,12e)-1,9-dihydroxyoctadeca-10,12-dien-1-ylidene]amino}-n-[5,8,11,15-tetrahydroxy-6-(hydroxymethyl)-9-(1h-indol-3-ylmethyl)-17-methyl-2-oxo-1-oxa-4,7,10,14-tetraazacycloheptadeca-4,7,10,14-tetraen-16-yl]pentanediimidic acid)

3D PDB for NP0280753 (2-{[(10e,12e)-1,9-dihydroxyoctadeca-10,12-dien-1-ylidene]amino}-n-[5,8,11,15-tetrahydroxy-6-(hydroxymethyl)-9-(1h-indol-3-ylmethyl)-17-methyl-2-oxo-1-oxa-4,7,10,14-tetraazacycloheptadeca-4,7,10,14-tetraen-16-yl]pentanediimidic acid)

SMILES for NP0280753 (2-{[(10e,12e)-1,9-dihydroxyoctadeca-10,12-dien-1-ylidene]amino}-n-[5,8,11,15-tetrahydroxy-6-(hydroxymethyl)-9-(1h-indol-3-ylmethyl)-17-methyl-2-oxo-1-oxa-4,7,10,14-tetraazacycloheptadeca-4,7,10,14-tetraen-16-yl]pentanediimidic acid)

INCHI for NP0280753 (2-{[(10e,12e)-1,9-dihydroxyoctadeca-10,12-dien-1-ylidene]amino}-n-[5,8,11,15-tetrahydroxy-6-(hydroxymethyl)-9-(1h-indol-3-ylmethyl)-17-methyl-2-oxo-1-oxa-4,7,10,14-tetraazacycloheptadeca-4,7,10,14-tetraen-16-yl]pentanediimidic acid)

Structure for NP0280753 (2-{[(10e,12e)-1,9-dihydroxyoctadeca-10,12-dien-1-ylidene]amino}-n-[5,8,11,15-tetrahydroxy-6-(hydroxymethyl)-9-(1h-indol-3-ylmethyl)-17-methyl-2-oxo-1-oxa-4,7,10,14-tetraazacycloheptadeca-4,7,10,14-tetraen-16-yl]pentanediimidic acid)

3D Structure for NP0280753 (2-{[(10e,12e)-1,9-dihydroxyoctadeca-10,12-dien-1-ylidene]amino}-n-[5,8,11,15-tetrahydroxy-6-(hydroxymethyl)-9-(1h-indol-3-ylmethyl)-17-methyl-2-oxo-1-oxa-4,7,10,14-tetraazacycloheptadeca-4,7,10,14-tetraen-16-yl]pentanediimidic acid)