NP-MRD: Showing NP-Card for 3-(4-hydroxyphenyl)-2-[({2,5,11,14-tetrahydroxy-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-3,12-bis(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]propanoic acid (NP0321598)

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Record Information

Version

2.0

Created at

2022-09-11 23:53:24 UTC

Updated at

2022-09-11 23:53:24 UTC

NP-MRD ID

NP0321598

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(4-hydroxyphenyl)-2-[({2,5,11,14-tetrahydroxy-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-3,12-bis(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]propanoic acid

Description

2-({[3,12-Bis(butan-2-yl)-2,5,11,14-tetrahydroxy-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-3-(4-hydroxyphenyl)propanoic acid belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. 3-(4-hydroxyphenyl)-2-[({2,5,11,14-tetrahydroxy-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-3,12-bis(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]propanoic acid is found in Planktothrix agardhii. 2-({[3,12-Bis(butan-2-yl)-2,5,11,14-tetrahydroxy-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-3-(4-hydroxyphenyl)propanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241515082D          

 67 70  0  0  0  0            999 V2000
    3.3910   -7.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2085   -8.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7136   -7.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5311   -7.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4013   -6.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882   -7.2425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0738   -6.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3201   -7.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2453   -6.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278   -6.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1155   -6.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981   -7.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9858   -7.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683   -7.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3368   -7.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543   -7.3433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245   -6.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929   -6.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -5.2224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035   -5.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408   -4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -4.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3533   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092   -3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3533   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408   -3.0789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7312   -7.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533   -0.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7783   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0158   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4908   -0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7783   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -0.2211    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  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
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 26 32  1  0  0  0  0
 23 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
  5 46  1  0  0  0  0
 46 47  2  0  0  0  0
 40 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 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
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 59 60  2  0  0  0  0
 54 60  1  0  0  0  0
 52 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
 36 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 66 67  1  0  0  0  0
M  END

     RDKit          3D

134137  0  0  0  0  0  0  0  0999 V2000
    0.6603   -5.4846   -2.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7025   -3.9780   -2.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531   -3.3120   -1.2584 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9126   -3.8000   -1.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5361   -1.8238   -1.3552 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3203   -1.4612   -2.5124 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906   -0.2658   -2.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    0.2759   -3.9101 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541    0.4690   -1.9276 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7966   -0.3220   -1.1026 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860   -0.4361   -1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7120    0.1441   -2.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0595   -1.2065   -0.5680 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4439   -1.4056   -0.7381 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1912   -0.0940   -0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0160    0.7581    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0563    1.7254    0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9344    2.4879    1.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7815    2.2770    2.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5998    3.0871    3.6823 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    1.3119    2.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8640    0.5736    1.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6932   -2.2815   -1.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7056   -2.6992   -2.5615 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9641   -2.6569   -2.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1575    2.8507   -1.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7695    3.0997   -2.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022    3.4291   -1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5734    3.5671   -1.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1982    3.6998   -2.8623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3150    2.7615   -0.7121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1852    3.7769   -0.0064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0759    4.5223   -1.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3294    4.8430    0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204    5.8537    1.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9967    1.4004   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4552    1.2073   -0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3198    1.5974    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6782    1.4558    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1816    0.9091   -1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5599    0.7446   -1.1999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3081    0.5204   -2.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5828   -0.9619    1.1264 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2667   -1.1573    2.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2932   -3.0811    0.3470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2322   -2.0358    0.5747 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.6955   -3.2670    2.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9566   -3.5644    3.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3208   -2.8817    4.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921   -3.2448    5.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0906   -5.8250   -1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1918   -5.9618   -3.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3740   -3.6443   -2.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0203   -3.6703   -3.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1641   -3.6974   -0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2004   -3.8812   -2.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0703   -4.7416   -0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005   -3.0603   -0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2125   -1.5360   -0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4010   -2.2060   -3.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5860    1.0895   -2.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241515082D          

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M  END
> <DATABASE_ID>
NP0321598

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1NC(=O)C(CCC2=CC=C(O)C=C2)N(C)C(=O)C(CCC2=CC=C(O)C=C2)NC(=O)C(NC(=O)C(CCCCNC1=O)NC(=O)NC(CC1=CC=C(O)C=C1)C(O)=O)C(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C49H67N7O11/c1-6-29(3)41-45(62)50-27-9-8-10-37(52-49(67)53-39(48(65)66)28-33-15-23-36(59)24-16-33)43(60)54-42(30(4)7-2)46(63)51-38(25-17-31-11-19-34(57)20-12-31)47(64)56(5)40(44(61)55-41)26-18-32-13-21-35(58)22-14-32/h11-16,19-24,29-30,37-42,57-59H,6-10,17-18,25-28H2,1-5H3,(H,50,62)(H,51,63)(H,54,60)(H,55,61)(H,65,66)(H2,52,53,67)

> <INCHI_KEY>
HXYYQLNMRLHXGK-UHFFFAOYSA-N

> <FORMULA>
C49H67N7O11

> <MOLECULAR_WEIGHT>
930.113

> <EXACT_MASS>
929.489856005

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
99.59368521156352

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({[3,12-bis(butan-2-yl)-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
4.776453316999999

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.027538401180692

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6221141195152198

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9582890023784545

> <JCHEM_POLAR_SURFACE_AREA>
275.83

> <JCHEM_REFRACTIVITY>
248.48650000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[({6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-3,12-bis(sec-butyl)-1,4,7,10,13-pentaazacyclononadecan-15-yl}carbamoyl)amino]-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       6.330 -14.924   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.856 -15.132   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.799 -13.914   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.325 -14.122   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.216 -12.489   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       7.071 -13.519   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       5.738 -12.749   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.331 -13.376   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.058 -11.243   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.532 -11.451   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.949 -12.876   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.423 -13.084   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.840 -14.509   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.314 -14.717   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.629 -13.500   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.155 -13.708   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.046 -12.074   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.480 -11.866   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       5.279  -9.748   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       3.740  -9.715   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.049  -8.415   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.589  -8.415   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.279  -7.081   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.739  -7.081   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.969  -5.747   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.429  -5.747   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.659  -7.081   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.881  -7.081   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.651  -5.747   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.191  -5.747   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.881  -4.414   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.659  -4.414   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       6.049  -5.747   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       5.279  -4.414   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.739  -4.414   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.049  -3.080   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       7.589  -3.080   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       8.359  -4.414   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.589  -5.747   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.899  -4.414   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.669  -5.747   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.899  -7.081   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.669  -8.415   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.899  -9.748   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      10.669 -11.082   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0       9.899 -12.416   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      10.698 -13.732   0.000  0.00  0.00           O+0
HETATM   48  N   UNK     0      10.669  -3.080   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      12.209  -3.080   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      12.979  -4.414   0.000  0.00  0.00           O+0
HETATM   51  N   UNK     0      12.979  -1.746   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      14.519  -1.746   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      15.289  -0.413   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      16.829  -0.413   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      17.599   0.921   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      19.139   0.921   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      19.909  -0.413   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      21.449  -0.413   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      19.139  -1.746   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      17.599  -1.746   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      15.289  -3.080   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      16.829  -3.080   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      14.519  -4.414   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       5.279  -1.746   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       3.739  -1.746   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       6.049  -0.413   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       7.589  -0.413   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   46                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   12                                                       
CONECT   19    9   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   33                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   26                                                       
CONECT   33   23   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   64                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   48                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45    5   47                                                  
CONECT   47   46                                                            
CONECT   48   40   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53   61                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   60                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   54                                                       
CONECT   61   52   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61                                                            
CONECT   64   36   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67                                                       
CONECT   67   66                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  140    0
END

View in JSmol

Synonyms

Value	Source
2-({[3,12-bis(butan-2-yl)-2,5,11,14-tetrahydroxy-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-3-(4-hydroxyphenyl)propanoate	Generator

Chemical Formula

C₄₉H₆₇N₇O₁₁

Average Mass

930.1130 Da

Monoisotopic Mass

929.48986 Da

IUPAC Name

2-({[3,12-bis(butan-2-yl)-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-(4-hydroxyphenyl)propanoic acid

Traditional Name

2-[({6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-3,12-bis(sec-butyl)-1,4,7,10,13-pentaazacyclononadecan-15-yl}carbamoyl)amino]-3-(4-hydroxyphenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C1NC(=O)C(CCC2=CC=C(O)C=C2)N(C)C(=O)C(CCC2=CC=C(O)C=C2)NC(=O)C(NC(=O)C(CCCCNC1=O)NC(=O)NC(CC1=CC=C(O)C=C1)C(O)=O)C(C)CC

InChI Identifier

InChI=1S/C49H67N7O11/c1-6-29(3)41-45(62)50-27-9-8-10-37(52-49(67)53-39(48(65)66)28-33-15-23-36(59)24-16-33)43(60)54-42(30(4)7-2)46(63)51-38(25-17-31-11-19-34(57)20-12-31)47(64)56(5)40(44(61)55-41)26-18-32-13-21-35(58)22-14-32/h11-16,19-24,29-30,37-42,57-59H,6-10,17-18,25-28H2,1-5H3,(H,50,62)(H,51,63)(H,54,60)(H,55,61)(H,65,66)(H2,52,53,67)

InChI Key

HXYYQLNMRLHXGK-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 agardhii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Clerodane diterpenoid
Diterpenoid
Naphthopyran
Naphthalene
2-furanone
Pyran
Oxane
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Hemiacetal
Lactone
Carboxylic acid derivative
Dialkyl ether
Oxacycle
Organoheterocyclic compound
Ether
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Alcohol
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	2.7	ALOGPS
logP	4.78	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	3.62	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	275.83 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	248.49 m³·mol⁻¹	ChemAxon
Polarizability	99.59 Å³	ChemAxon
Number of Rings	4	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(4-hydroxyphenyl)-2-[({2,5,11,14-tetrahydroxy-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-3,12-bis(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]propanoic acid (NP0321598)

MOL for NP0321598 (3-(4-hydroxyphenyl)-2-[({2,5,11,14-tetrahydroxy-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-3,12-bis(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]propanoic acid)

3D MOL for NP0321598 (3-(4-hydroxyphenyl)-2-[({2,5,11,14-tetrahydroxy-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-3,12-bis(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]propanoic acid)

3D SDF for NP0321598 (3-(4-hydroxyphenyl)-2-[({2,5,11,14-tetrahydroxy-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-3,12-bis(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]propanoic acid)

3D-SDF for NP0321598 (3-(4-hydroxyphenyl)-2-[({2,5,11,14-tetrahydroxy-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-3,12-bis(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]propanoic acid)

PDB for NP0321598 (3-(4-hydroxyphenyl)-2-[({2,5,11,14-tetrahydroxy-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-3,12-bis(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]propanoic acid)

3D PDB for NP0321598 (3-(4-hydroxyphenyl)-2-[({2,5,11,14-tetrahydroxy-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-3,12-bis(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]propanoic acid)

SMILES for NP0321598 (3-(4-hydroxyphenyl)-2-[({2,5,11,14-tetrahydroxy-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-3,12-bis(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]propanoic acid)

INCHI for NP0321598 (3-(4-hydroxyphenyl)-2-[({2,5,11,14-tetrahydroxy-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-3,12-bis(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]propanoic acid)

Structure for NP0321598 (3-(4-hydroxyphenyl)-2-[({2,5,11,14-tetrahydroxy-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-3,12-bis(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]propanoic acid)

3D Structure for NP0321598 (3-(4-hydroxyphenyl)-2-[({2,5,11,14-tetrahydroxy-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-3,12-bis(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]propanoic acid)