NP-MRD: Showing NP-Card for (2s)-n-[(2e,4e)-5-[(2s,3s,4e,6e,8s,11z,13e,16s,17e,19e,21r,22e)-8,16-dimethoxy-3,12,18,21-tetramethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dien-1-yl]-3-hydroxy-2-[(hydroxymethylidene)amino]propanimidic acid (NP0255813)

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Record Information

Version

1.0

Created at

2022-09-07 20:26:24 UTC

Updated at

2022-09-07 20:26:24 UTC

NP-MRD ID

NP0255813

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-n-[(2e,4e)-5-[(2s,3s,4e,6e,8s,11z,13e,16s,17e,19e,21r,22e)-8,16-dimethoxy-3,12,18,21-tetramethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dien-1-yl]-3-hydroxy-2-[(hydroxymethylidene)amino]propanimidic acid

Description

Lejimalide A belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Lejimalide A is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. It was first documented in 2022 (PMID: 36091400). Based on a literature review a significant number of articles have been published on lejimalide A (PMID: 36087713) (PMID: 36083970) (PMID: 36082849) (PMID: 36088383).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072222262D          

 49 49  0  0  1  0            999 V2000
    4.0974    3.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2185    2.2343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.7213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3397    1.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4608    0.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8147    0.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2281    0.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3493   -0.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166   -0.8201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7627   -0.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5916   -2.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7127   -2.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4800   -3.2683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0666   -3.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2993   -3.1750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.7743   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8858   -3.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2397   -3.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724   -3.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512   -2.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262   -4.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9474   -4.9237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3012   -5.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4661   -5.1335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4224   -6.2527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.1026   -7.5817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897   -6.5558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108   -7.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0781   -7.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1781   -2.3589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.7455    1.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705    2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493    3.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378    2.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839    2.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512    2.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 21 23  1  0  0  0  0
 24 23  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  1  0  0  0
 30 31  2  0  0  0  0
 31 32  1  4  0  0  0
 16 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 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
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
  3 49  1  0  0  0  0
M  END

     RDKit          3D

107107  0  0  0  0  0  0  0  0999 V2000
   -5.2941    2.0999    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7999    1.4390   -0.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7814    1.1222   -1.4352 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0576    1.9812   -2.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4776    3.1037   -2.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4570    3.8251   -2.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5643    0.2047    1.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3771    0.3695    2.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7853    0.6611    3.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8515    0.2799    2.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3046   -0.0110    1.2073 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1019   -1.7085   -1.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0293   -0.9691    0.7330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5712   -0.9501   -0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5180   -0.2925   -3.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
 41 40  1  0
 40 39  1  0
 39 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
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 47 48  2  0
 48 49  1  0
 49  3  1  0
  3  2  1  0
  2  1  1  0
  3  4  1  0
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  5  6  1  0
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  8  9  1  0
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 41 93  1  0
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 41 95  1  0
 39 92  1  6
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 44100  1  0
 46101  1  0
 46102  1  0
 46103  1  0
 47104  1  0
 48105  1  0
 49106  1  0
 49107  1  0
  3 53  1  1
  1 50  1  0
  1 51  1  0
  1 52  1  0
  4 54  1  0
  6 55  1  0
  6 56  1  0
  6 57  1  0
  7 58  1  0
  8 59  1  0
  9 60  1  1
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 11 64  1  0
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 16 66  1  1
 33 84  1  1
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 34 86  1  0
 34 87  1  0
 35 88  1  0
 36 89  1  0
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 38 91  1  0
 18 67  1  0
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 27 78  1  1
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 29 81  1  0
 31 82  1  0
 32 83  1  0
M  END


  Mrv1652309072222262D          

 49 49  0  0  1  0            999 V2000
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    4.2185    2.2343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3397    1.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4608    0.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8147    0.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2281    0.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3493   -0.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5916   -2.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7127   -2.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4800   -3.2683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0666   -3.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2993   -3.1750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6531   -3.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7743   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8858   -3.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2397   -3.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724   -3.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512   -2.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262   -4.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9474   -4.9237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3012   -5.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4661   -5.1335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4224   -6.2527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2238   -6.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026   -7.5817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897   -6.5558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108   -7.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0781   -7.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1781   -2.3589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8243   -1.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4108   -2.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2897   -1.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224   -0.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4012   -0.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339    0.1825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9878   -0.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2205   -0.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5128    0.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7455    1.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705    2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493    3.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378    2.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839    2.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512    2.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 23  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  1  0  0  0
 30 31  2  0  0  0  0
 31 32  1  4  0  0  0
 16 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 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
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
  3 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0255813

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1CC\C=C(\C)/C=C/C[C@H](OC)\C=C(/C)\C=C\[C@@H](C)\C=C\C(=O)O[C@@H]([C@@H](C)\C=C\C=C\1)C(\C)=C\C=C(/C)CN=C(O)[C@H](CO)N=CO

> <INCHI_IDENTIFIER>
InChI=1S/C40H58N2O7/c1-29-13-11-17-35(47-7)16-10-9-15-33(5)39(34(6)23-21-32(4)26-41-40(46)37(27-43)42-28-44)49-38(45)24-22-30(2)19-20-31(3)25-36(48-8)18-12-14-29/h9-10,12-16,19-25,28,30,33,35-37,39,43H,11,17-18,26-27H2,1-8H3,(H,41,46)(H,42,44)/b14-12+,15-9+,16-10+,20-19+,24-22+,29-13-,31-25+,32-21+,34-23+/t30-,33+,35-,36+,37+,39+/m1/s1

> <INCHI_KEY>
FAVMTJDTJCBNEZ-MDFWTKNVSA-N

> <FORMULA>
C40H58N2O7

> <MOLECULAR_WEIGHT>
678.911

> <EXACT_MASS>
678.424402216

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
77.96661484403138

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21-tetramethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dien-1-yl]-3-hydroxy-2-[(hydroxymethylidene)amino]propanimidic acid

> <JCHEM_LOGP>
5.952795569862381

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.405575873893838

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1364781282409697

> <JCHEM_PKA_STRONGEST_BASIC>
4.937024682236296

> <JCHEM_POLAR_SURFACE_AREA>
130.17000000000002

> <JCHEM_REFRACTIVITY>
207.29660000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21-tetramethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dien-1-yl]-3-hydroxy-2-[(hydroxymethylidene)amino]propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       7.648   5.694   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.875   4.171   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.668   3.213   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.101   2.647   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.327   1.124   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.121   0.167   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.759   0.558   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.985  -0.965   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.418  -1.531   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.624  -0.573   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.644  -3.054   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.438  -4.012   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.664  -5.535   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.096  -6.101   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       9.458  -6.492   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.025  -5.927   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.819  -6.884   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.045  -8.407   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.387  -6.318   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.181  -7.276   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.748  -6.710   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.522  -5.187   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.542  -7.668   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       1.768  -9.191   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       0.562 -10.148   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.870  -9.583   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.788 -11.672   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.418 -12.629   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.192 -14.152   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0       2.221 -12.237   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       2.447 -13.761   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.879 -14.327   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.799  -4.403   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.005  -3.446   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.367  -3.838   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.141  -2.314   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.708  -1.748   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.482  -0.225   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.050   0.341   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.844  -0.617   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.412  -0.051   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.824   1.864   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.392   2.430   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.165   3.953   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.372   4.911   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.145   6.434   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.804   4.345   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.010   5.302   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.442   4.736   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   49                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   33                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   16   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48    3                                                       
MASTER        0    0    0    0    0    0    0    0   49    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₈N₂O₇

Average Mass

678.9110 Da

Monoisotopic Mass

678.42440 Da

IUPAC Name

(2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21-tetramethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dien-1-yl]-3-hydroxy-2-[(hydroxymethylidene)amino]propanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1CC\C=C(\C)/C=C/C[C@H](OC)\C=C(/C)\C=C\[C@@H](C)\C=C\C(=O)O[C@@H]([C@@H](C)\C=C\C=C\1)C(\C)=C\C=C(/C)CN=C(O)[C@H](CO)N=CO

InChI Identifier

InChI=1S/C40H58N2O7/c1-29-13-11-17-35(47-7)16-10-9-15-33(5)39(34(6)23-21-32(4)26-41-40(46)37(27-43)42-28-44)49-38(45)24-22-30(2)19-20-31(3)25-36(48-8)18-12-14-29/h9-10,12-16,19-25,28,30,33,35-37,39,43H,11,17-18,26-27H2,1-8H3,(H,41,46)(H,42,44)/b14-12+,15-9+,16-10+,20-19+,24-22+,29-13-,31-25+,32-21+,34-23+/t30-,33+,35-,36+,37+,39+/m1/s1

InChI Key

FAVMTJDTJCBNEZ-MDFWTKNVSA-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 macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Alpha-amino acid amide
Serine or derivatives
N-formyl-alpha-amino acid
N-formyl-alpha amino acid or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxamide group
Carboxylic acid ester
Lactone
Secondary carboxylic acid amide
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Primary alcohol
Organooxygen compound
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

formamides (CHEBI:77757 )
ether (CHEBI:77757 )
macrolide (CHEBI:77757 )

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	5.95	ChemAxon
pKa (Strongest Acidic)	2.14	ChemAxon
pKa (Strongest Basic)	4.94	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.17 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	207.3 m³·mol⁻¹	ChemAxon
Polarizability	77.97 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10481075

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16757020

PDB ID

Not Available

ChEBI ID

77757

Good Scents ID

Not Available

References

General References

O'Byrne LJ, Bodunde EO, Maher GM, Khashan AS, Greene RM, Browne JP, Mccarthy FP: Patient reported outcome measures evaluating postpartum maternal health and wellbeing: a systematic review and evaluation of measurement properties. Am J Obstet Gynecol MFM. 2022 Sep 7:100743. doi: 10.1016/j.ajogmf.2022.100743. [PubMed:36087713 ]
Panchal N, Desai C, Ghosal R: Fecal glucocorticoid metabolite levels in captive Indian leopards (Panthera pardus fusca) housed under three different enrichment regimes. PLoS One. 2022 Sep 9;17(9):e0261796. doi: 10.1371/journal.pone.0261796. eCollection 2022. [PubMed:36083970 ]
Polishchuk V, Filatova M, Rusanov E, Shandura M: Trianionic 1,3,2-Dioxaborine-Containing Polymethines: Bright Near-Infrared Fluorophores. Chemistry. 2022 Sep 9. doi: 10.1002/chem.202202168. [PubMed:36082849 ]
Yuksel S, Bonus M, Schwabe T, Pfleger C, Zimmer T, Enke U, Sass I, Gohlke H, Benndorf K, Kusch J: Uncoupling of Voltage- and Ligand-Induced Activation in HCN2 Channels by Glycine Inserts. Front Physiol. 2022 Aug 25;13:895324. doi: 10.3389/fphys.2022.895324. eCollection 2022. [PubMed:36091400 ]
Peter A, Balogh A, Csanadi Z, Danko K, Griger Z: Subclinical systolic and diastolic myocardial dysfunction in polyphasic polymyositis/dermatomyositis: a 2-year longitudinal study. Arthritis Res Ther. 2022 Sep 10;24(1):219. doi: 10.1186/s13075-022-02906-7. [PubMed:36088383 ]
LOTUS database [Link]

Showing NP-Card for (2s)-n-[(2e,4e)-5-[(2s,3s,4e,6e,8s,11z,13e,16s,17e,19e,21r,22e)-8,16-dimethoxy-3,12,18,21-tetramethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dien-1-yl]-3-hydroxy-2-[(hydroxymethylidene)amino]propanimidic acid (NP0255813)

MOL for NP0255813 ((2s)-n-[(2e,4e)-5-[(2s,3s,4e,6e,8s,11z,13e,16s,17e,19e,21r,22e)-8,16-dimethoxy-3,12,18,21-tetramethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dien-1-yl]-3-hydroxy-2-[(hydroxymethylidene)amino]propanimidic acid)

3D MOL for NP0255813 ((2s)-n-[(2e,4e)-5-[(2s,3s,4e,6e,8s,11z,13e,16s,17e,19e,21r,22e)-8,16-dimethoxy-3,12,18,21-tetramethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dien-1-yl]-3-hydroxy-2-[(hydroxymethylidene)amino]propanimidic acid)

3D SDF for NP0255813 ((2s)-n-[(2e,4e)-5-[(2s,3s,4e,6e,8s,11z,13e,16s,17e,19e,21r,22e)-8,16-dimethoxy-3,12,18,21-tetramethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dien-1-yl]-3-hydroxy-2-[(hydroxymethylidene)amino]propanimidic acid)

3D-SDF for NP0255813 ((2s)-n-[(2e,4e)-5-[(2s,3s,4e,6e,8s,11z,13e,16s,17e,19e,21r,22e)-8,16-dimethoxy-3,12,18,21-tetramethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dien-1-yl]-3-hydroxy-2-[(hydroxymethylidene)amino]propanimidic acid)

PDB for NP0255813 ((2s)-n-[(2e,4e)-5-[(2s,3s,4e,6e,8s,11z,13e,16s,17e,19e,21r,22e)-8,16-dimethoxy-3,12,18,21-tetramethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dien-1-yl]-3-hydroxy-2-[(hydroxymethylidene)amino]propanimidic acid)

3D PDB for NP0255813 ((2s)-n-[(2e,4e)-5-[(2s,3s,4e,6e,8s,11z,13e,16s,17e,19e,21r,22e)-8,16-dimethoxy-3,12,18,21-tetramethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dien-1-yl]-3-hydroxy-2-[(hydroxymethylidene)amino]propanimidic acid)

SMILES for NP0255813 ((2s)-n-[(2e,4e)-5-[(2s,3s,4e,6e,8s,11z,13e,16s,17e,19e,21r,22e)-8,16-dimethoxy-3,12,18,21-tetramethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dien-1-yl]-3-hydroxy-2-[(hydroxymethylidene)amino]propanimidic acid)

INCHI for NP0255813 ((2s)-n-[(2e,4e)-5-[(2s,3s,4e,6e,8s,11z,13e,16s,17e,19e,21r,22e)-8,16-dimethoxy-3,12,18,21-tetramethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dien-1-yl]-3-hydroxy-2-[(hydroxymethylidene)amino]propanimidic acid)

Structure for NP0255813 ((2s)-n-[(2e,4e)-5-[(2s,3s,4e,6e,8s,11z,13e,16s,17e,19e,21r,22e)-8,16-dimethoxy-3,12,18,21-tetramethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dien-1-yl]-3-hydroxy-2-[(hydroxymethylidene)amino]propanimidic acid)

3D Structure for NP0255813 ((2s)-n-[(2e,4e)-5-[(2s,3s,4e,6e,8s,11z,13e,16s,17e,19e,21r,22e)-8,16-dimethoxy-3,12,18,21-tetramethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dien-1-yl]-3-hydroxy-2-[(hydroxymethylidene)amino]propanimidic acid)