NP-MRD: Showing NP-Card for 2-ethylidene-3,6,9,13,16,20,25-heptahydroxy-8,15-bis[2-(4-hydroxyphenyl)ethyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-5,19-dimethyl-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylic acid (NP0230883)

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Record Information

Version

2.0

Created at

2022-09-06 11:29:30 UTC

Updated at

2022-09-06 11:29:30 UTC

NP-MRD ID

NP0230883

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-ethylidene-3,6,9,13,16,20,25-heptahydroxy-8,15-bis[2-(4-hydroxyphenyl)ethyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-5,19-dimethyl-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylic acid

Description

2-Ethylidene-3,6,9,13,16,20,25-heptahydroxy-8,15-bis[2-(4-hydroxyphenyl)ethyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-5,19-dimethyl-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylic acid belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. 2-ethylidene-3,6,9,13,16,20,25-heptahydroxy-8,15-bis[2-(4-hydroxyphenyl)ethyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-5,19-dimethyl-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylic acid is found in Planktothrix rubescens. Based on a literature review very few articles have been published on 2-ethylidene-3,6,9,13,16,20,25-heptahydroxy-8,15-bis[2-(4-hydroxyphenyl)ethyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-5,19-dimethyl-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062213292D          

 77 80  0  0  0  0            999 V2000
    8.8203   18.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0567   17.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9454   16.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7524   17.0795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1649   16.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9854   16.2788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6128   15.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   13.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   13.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   14.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   16.9125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1268   18.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  4  3  1  4  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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 13  9  1  4  0  0  0
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 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 18  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
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 42 48  1  0  0  0  0
 49 39  1  4  0  0  0
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  3 76  1  0  0  0  0
 76 77  1  0  0  0  0
M  END

     RDKit          3D

148151  0  0  0  0  0  0  0  0999 V2000
   -5.8290    5.6702    2.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7825    4.6292    2.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3028    4.0830    0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2965    3.0877    1.0394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1076    3.0817    0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2566    2.0016    0.7801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5484    4.2339   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2480    4.6145    0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9684    4.0282   -0.1193 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9020    5.1472   -0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1979    5.1616   -0.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867    3.1341    0.7390 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2327    2.0133    0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1836    1.4618   -0.9242 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1391    2.2284   -1.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4089   -0.0548   -0.9823 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4470   -0.3831    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6809   -0.0195   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939   -0.2983    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848   -1.0790    2.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9607    0.1596    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4371   -0.7349    2.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3373   -0.2547   -0.0245 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.1212   -4.7343   -1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0576   -5.2293   -3.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0721   -6.5566   -2.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598   -7.4904   -3.6635 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0027   -6.0407   -0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1597   -3.2339   -0.4508 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8588   -1.3219   -1.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2020   -0.9514   -1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3613   -1.3419    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7738   -2.6099    0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9352   -3.0074    2.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6809   -2.1247    3.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309062213292D          

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 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  4  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  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
 28 33  1  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 18  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  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
 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
 42 48  1  0  0  0  0
 49 39  1  4  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 57 53  1  4  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 68 69  2  0  0  0  0
 63 69  1  0  0  0  0
 70 60  1  4  0  0  0
 70 71  2  0  0  0  0
 71 72  1  0  0  0  0
 71 73  1  0  0  0  0
 73 74  1  0  0  0  0
 75 73  1  4  0  0  0
 75 76  2  0  0  0  0
  3 76  1  0  0  0  0
 76 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0230883

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(CC1=CC=CC=C1)C(C)C=C(C)C=CC1N=C(O)C(CCC2=CC=C(O)C=C2)N=C(O)CC(N=C(O)C(CCC2=CC=C(O)C=C2)N=C(O)C(C)N=C(O)C(=CC)N=C(O)CCC(N=C(O)C1C)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C56H71N7O14/c1-7-41-52(70)57-35(5)51(69)61-44(26-19-37-16-22-40(65)23-17-37)54(72)63-46(56(75)76)31-49(67)59-43(25-18-36-14-20-39(64)21-15-36)53(71)60-42(34(4)50(68)62-45(55(73)74)27-28-48(66)58-41)24-13-32(2)29-33(3)47(77-6)30-38-11-9-8-10-12-38/h7-17,20-24,29,33-35,42-47,64-65H,18-19,25-28,30-31H2,1-6H3,(H,57,70)(H,58,66)(H,59,67)(H,60,71)(H,61,69)(H,62,68)(H,63,72)(H,73,74)(H,75,76)

> <INCHI_KEY>
DGGUSUVUIGDKFF-UHFFFAOYSA-N

> <FORMULA>
C56H71N7O14

> <MOLECULAR_WEIGHT>
1066.219

> <EXACT_MASS>
1065.505899994

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
148

> <JCHEM_AVERAGE_POLARIZABILITY>
111.91934106137485

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethylidene-3,6,9,13,16,20,25-heptahydroxy-8,15-bis[2-(4-hydroxyphenyl)ethyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-5,19-dimethyl-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylic acid

> <JCHEM_LOGP>
9.172102100333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.3644669386032247

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9294909689401267

> <JCHEM_POLAR_SURFACE_AREA>
352.4200000000001

> <JCHEM_REFRACTIVITY>
288.73109999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-ethylidene-3,6,9,13,16,20,25-heptahydroxy-8,15-bis[2-(4-hydroxyphenyl)ethyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-5,19-dimethyl-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      16.465  33.670   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.039  33.087   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.831  31.562   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      16.338  31.882   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      17.108  30.548   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      18.639  30.387   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      16.077  29.404   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.004  27.720   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.670  26.950   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004  26.180   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      16.004  24.640   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      17.338  26.950   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      14.670  25.410   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      13.337  24.640   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      12.003  25.410   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      13.337  23.100   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.670  22.330   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003  22.330   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337  21.560   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337  20.020   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.670  19.250   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.004  20.020   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.670  17.710   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.004  16.940   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.338  17.710   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.004  15.400   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.338  14.630   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.338  13.090   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.672  12.320   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.672  10.780   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.338  10.010   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.004  10.780   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.004  12.320   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      14.670  14.630   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      14.670  13.090   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      12.003  20.790   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      10.669  20.020   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.669  18.480   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.336  20.790   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.336  19.250   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.002  18.480   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.002  16.940   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.336  14.630   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.002  12.320   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.668  14.630   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0       8.002  20.020   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0       6.668  20.790   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       5.335  20.020   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       6.668  22.330   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.002  23.100   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.668  23.870   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       6.668  25.410   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       5.335  23.100   0.000  0.00  0.00           O+0
HETATM   57  N   UNK     0       8.002  24.640   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0       9.336  25.410   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      10.669  24.640   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       9.336  26.950   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       8.002  27.720   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       6.668  26.950   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       5.335  27.720   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       4.001  26.950   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       2.667  27.720   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       2.667  29.260   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       1.334  30.030   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       4.001  30.030   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       5.335  29.260   0.000  0.00  0.00           C+0
HETATM   70  N   UNK     0      10.669  27.720   0.000  0.00  0.00           N+0
HETATM   71  C   UNK     0      10.669  29.260   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0       9.336  30.030   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      12.003  30.030   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      13.337  29.260   0.000  0.00  0.00           C+0
HETATM   75  N   UNK     0      12.003  31.570   0.000  0.00  0.00           N+0
HETATM   76  C   UNK     0      13.337  32.340   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      13.303  33.880   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   76                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   36                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   34                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   26   35                                                       
CONECT   35   34                                                            
CONECT   36   18   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   49                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   42                                                       
CONECT   49   39   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54   57                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   53   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   70                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64   69                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69                                                       
CONECT   69   68   63                                                       
CONECT   70   60   71                                                       
CONECT   71   70   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   76                                                       
CONECT   76   75    3   77                                                  
CONECT   77   76                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  160    0
END

View in JSmol

Synonyms

Value	Source
2-Ethylidene-3,6,9,13,16,20,25-heptahydroxy-8,15-bis[2-(4-hydroxyphenyl)ethyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-5,19-dimethyl-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylate	Generator

Chemical Formula

C₅₆H₇₁N₇O₁₄

Average Mass

1066.2190 Da

Monoisotopic Mass

1065.50590 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(CC1=CC=CC=C1)C(C)C=C(C)C=CC1N=C(O)C(CCC2=CC=C(O)C=C2)N=C(O)CC(N=C(O)C(CCC2=CC=C(O)C=C2)N=C(O)C(C)N=C(O)C(=CC)N=C(O)CCC(N=C(O)C1C)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C56H71N7O14/c1-7-41-52(70)57-35(5)51(69)61-44(26-19-37-16-22-40(65)23-17-37)54(72)63-46(56(75)76)31-49(67)59-43(25-18-36-14-20-39(64)21-15-36)53(71)60-42(34(4)50(68)62-45(55(73)74)27-28-48(66)58-41)24-13-32(2)29-33(3)47(77-6)30-38-11-9-8-10-12-38/h7-17,20-24,29,33-35,42-47,64-65H,18-19,25-28,30-31H2,1-6H3,(H,57,70)(H,58,66)(H,59,67)(H,60,71)(H,61,69)(H,62,68)(H,63,72)(H,73,74)(H,75,76)

InChI Key

DGGUSUVUIGDKFF-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

Species Name	Source	Reference
Planktothrix rubescens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Cyclic hybrid peptide
Alpha-oligopeptide
Macrolactam
Beta amino acid or derivatives
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Benzenoid
Secondary carboxylic acid amide
Carboxamide group
Lactam
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Organoheterocyclic compound
Azacycle
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen 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

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

162927484

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-ethylidene-3,6,9,13,16,20,25-heptahydroxy-8,15-bis[2-(4-hydroxyphenyl)ethyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-5,19-dimethyl-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylic acid (NP0230883)

MOL for NP0230883 (2-ethylidene-3,6,9,13,16,20,25-heptahydroxy-8,15-bis[2-(4-hydroxyphenyl)ethyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-5,19-dimethyl-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylic acid)

3D MOL for NP0230883 (2-ethylidene-3,6,9,13,16,20,25-heptahydroxy-8,15-bis[2-(4-hydroxyphenyl)ethyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-5,19-dimethyl-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylic acid)

3D SDF for NP0230883 (2-ethylidene-3,6,9,13,16,20,25-heptahydroxy-8,15-bis[2-(4-hydroxyphenyl)ethyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-5,19-dimethyl-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylic acid)

3D-SDF for NP0230883 (2-ethylidene-3,6,9,13,16,20,25-heptahydroxy-8,15-bis[2-(4-hydroxyphenyl)ethyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-5,19-dimethyl-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylic acid)

PDB for NP0230883 (2-ethylidene-3,6,9,13,16,20,25-heptahydroxy-8,15-bis[2-(4-hydroxyphenyl)ethyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-5,19-dimethyl-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylic acid)

3D PDB for NP0230883 (2-ethylidene-3,6,9,13,16,20,25-heptahydroxy-8,15-bis[2-(4-hydroxyphenyl)ethyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-5,19-dimethyl-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylic acid)

SMILES for NP0230883 (2-ethylidene-3,6,9,13,16,20,25-heptahydroxy-8,15-bis[2-(4-hydroxyphenyl)ethyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-5,19-dimethyl-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylic acid)

INCHI for NP0230883 (2-ethylidene-3,6,9,13,16,20,25-heptahydroxy-8,15-bis[2-(4-hydroxyphenyl)ethyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-5,19-dimethyl-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylic acid)

Structure for NP0230883 (2-ethylidene-3,6,9,13,16,20,25-heptahydroxy-8,15-bis[2-(4-hydroxyphenyl)ethyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-5,19-dimethyl-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylic acid)

3D Structure for NP0230883 (2-ethylidene-3,6,9,13,16,20,25-heptahydroxy-8,15-bis[2-(4-hydroxyphenyl)ethyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-5,19-dimethyl-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylic acid)