NP-MRD: Showing NP-Card for 3,26-dihydroxy-9,9,16,16-tetramethyl-24-oxo-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-10,14,25-trien-14-ium-14-olate (NP0249654)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 12:16:07 UTC

Updated at

2022-09-07 12:16:07 UTC

NP-MRD ID

NP0249654

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,26-dihydroxy-9,9,16,16-tetramethyl-24-oxo-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-10,14,25-trien-14-ium-14-olate

Description

3,26-Dihydroxy-9,9,16,16-tetramethyl-8-oxa-14λ⁵,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]Hexacosa-10,14,25-triene-14,24-dione belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety. 3,26-dihydroxy-9,9,16,16-tetramethyl-24-oxo-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-10,14,25-trien-14-ium-14-olate is found in Aspergillus taichungensis. Based on a literature review very few articles have been published on 3,26-dihydroxy-9,9,16,16-tetramethyl-8-oxa-14λ⁵,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]Hexacosa-10,14,25-triene-14,24-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072214162D          

 34 40  0  0  0  0            999 V2000
   11.1053    1.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5190    1.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1924    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1666    0.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3444    0.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8746    1.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2270    1.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7572    2.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9350    2.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5826    1.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0524    0.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5526    0.3321    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.7898   -0.4581    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.7739    0.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0135    0.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4877   -0.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5217   -0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436    0.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4659    0.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7218    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8840    0.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    1.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8710    1.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114    1.5987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4943    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5163    2.9299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2495    1.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0523    1.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7924    1.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8890    2.2487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4640    1.4954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4998    0.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1202    0.1993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0492    1.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 14 29  1  0  0  0  0
 10 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 20 32  1  0  0  0  0
 32 33  1  0  0  0  0
  7 34  1  0  0  0  0
  2 34  1  0  0  0  0
M  CHG  2  12   1  13  -1
M  END

     RDKit          3D

 69 75  0  0  0  0  0  0  0  0999 V2000
    6.2048    0.4566   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4613   -0.3423    0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3706   -0.4175    2.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1872   -1.7246    0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1505   -1.8848   -0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4134   -0.6376   -0.8424 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2276    0.1652    0.3941 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5927    1.4906    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0395    1.5171   -1.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782    0.2728   -1.8267 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0114   -0.9938   -1.3637 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1691   -1.4877   -0.3417 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.4825   -2.4576    0.5715 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0018   -0.8948   -0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1981   -1.1071    0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0459   -2.2529   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816   -1.6381    1.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9753    0.1034    0.7690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3654   -0.2003    1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3209    0.8529    0.7554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6827    0.7618    1.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5750    0.6584    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7087    0.1388   -1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3958    0.5842   -0.6978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1404    0.8500   -1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9462    0.8779   -2.5504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0403    1.1020   -0.3600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7349    1.3368   -1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0631    0.0992   -1.4296 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7642   -0.4956   -2.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5121    2.3313    0.3395 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6869    2.1909    0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3180    3.2436    1.5433 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3298    0.3429    1.1762 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6400    1.3704   -0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4059   -0.1883   -1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1997    0.7968    0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411   -1.2074    2.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2977    0.5539    2.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4394   -0.5062    1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8020   -2.5504    0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8913   -2.8626   -0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9097   -0.0893   -1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4568   -0.3703    1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4394    2.2403    0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9130    1.8326    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257    2.4105   -1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9405    1.6585   -2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039    0.2528   -2.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066   -1.7266   -2.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3079   -2.9363   -0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5208   -2.8438    0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7334   -1.9084   -0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2212   -1.0737    2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5055   -2.7321    1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -1.4502    2.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4703    0.6397    1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4226   -0.3149    2.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7229   -1.1746    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8065   -0.1945    1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9762    1.5983    1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4311   -0.0137    0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9162    1.6772   -0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7996   -0.9544   -1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0530    0.6439   -1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1398    1.9901   -0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9357    1.9990   -1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1693   -1.1945   -2.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9879    3.7863    1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2 34  1  0
 34  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  6  5  1  0
  5  4  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 29  1  0
 29 30  1  6
 29 28  1  0
 27 28  1  6
 27 31  1  0
 31 32  2  0
 32 33  1  0
 32 20  1  0
 20 21  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 20 19  1  0
 19 18  1  0
 18 15  1  0
 15 16  1  0
 15 17  1  0
  4  2  1  0
 15 14  1  0
  6  7  1  0
 25 27  1  0
 29 10  1  0
 18 27  1  0
 24 20  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  7 44  1  1
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  6
 11 50  1  6
  6 43  1  6
  5 42  1  0
  4 41  1  0
 30 68  1  0
 28 66  1  0
 28 67  1  0
 33 69  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 19 58  1  0
 19 59  1  0
 18 57  1  1
 16 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
M  CHG  2  12   1  13  -1
M  END


  Mrv1652309072214162D          

 34 40  0  0  0  0            999 V2000
   11.1053    1.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5190    1.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1924    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1666    0.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3444    0.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8746    1.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2270    1.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7572    2.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9350    2.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5826    1.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0524    0.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5526    0.3321    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.7898   -0.4581    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.7739    0.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0135    0.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4877   -0.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5217   -0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436    0.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4659    0.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7218    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8840    0.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    1.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8710    1.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114    1.5987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4943    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5163    2.9299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2495    1.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0523    1.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7924    1.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8890    2.2487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4640    1.4954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4998    0.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1202    0.1993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0492    1.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 14 29  1  0  0  0  0
 10 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 20 32  1  0  0  0  0
 32 33  1  0  0  0  0
  7 34  1  0  0  0  0
  2 34  1  0  0  0  0
M  CHG  2  12   1  13  -1
M  END
> <DATABASE_ID>
NP0249654

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)OC2CCC3C(C2C=C1)[N+]([O-])=C1C3(O)CC23N=C(O)C4(CCCN4C2=O)CC3C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C26H35N3O5/c1-22(2)10-8-14-16(34-22)7-6-15-18(14)29(33)19-23(3,4)17-12-24-9-5-11-28(24)21(31)25(17,27-20(24)30)13-26(15,19)32/h8,10,14-18,32H,5-7,9,11-13H2,1-4H3,(H,27,30)

> <INCHI_KEY>
HTQGTRLGARDIGF-UHFFFAOYSA-N

> <FORMULA>
C26H35N3O5

> <MOLECULAR_WEIGHT>
469.582

> <EXACT_MASS>
469.257671239

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
50.95066914375559

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,26-dihydroxy-9,9,16,16-tetramethyl-24-oxo-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0^{1,17}.0^{3,15}.0^{4,13}.0^{7,12}.0^{19,23}]hexacosa-10,14,25-trien-14-ium-14-olate

> <JCHEM_LOGP>
-1.2723297194717478

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.4090955871340425

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.557579611750904

> <JCHEM_PKA_STRONGEST_BASIC>
0.4143114982533417

> <JCHEM_POLAR_SURFACE_AREA>
108.43

> <JCHEM_REFRACTIVITY>
126.34839999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3,26-dihydroxy-9,9,16,16-tetramethyl-24-oxo-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0^{1,17}.0^{3,15}.0^{4,13}.0^{7,12}.0^{19,23}]hexacosa-10,14,25-trien-14-ium-14-olate

> <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      20.730   3.308   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.635   2.225   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.893   1.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.978   0.832   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.443   0.706   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.566   1.972   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.224   3.364   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.347   4.630   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.812   4.503   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.154   3.111   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.031   1.845   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      14.098   0.620   0.000  0.00  0.00           N+1
HETATM   13  O   UNK     0      14.541  -0.855   0.000  0.00  0.00           O-1
HETATM   14  C   UNK     0      12.645   1.129   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.225   0.447   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.244  -0.740   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.174  -0.766   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.788   1.186   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.336   0.245   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.947   1.265   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.383   0.920   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.324   2.069   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.359   3.253   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       6.928   2.984   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       8.389   3.930   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.430   5.469   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.799   2.908   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.298   3.471   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.679   2.668   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.860   4.198   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0       8.333   2.791   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       8.400   1.387   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.558   0.372   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      18.758   3.491   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   34                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8   34                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   29                                                  
CONECT   11   10    6   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   29                                                  
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   24   32                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   20   25                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   18   28   31                                             
CONECT   28   27   29                                                       
CONECT   29   28   14   10   30                                             
CONECT   30   29                                                            
CONECT   31   27   32                                                       
CONECT   32   31   20   33                                                  
CONECT   33   32                                                            
CONECT   34    7    2                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₅N₃O₅

Average Mass

469.5820 Da

Monoisotopic Mass

469.25767 Da

IUPAC Name

3,26-dihydroxy-9,9,16,16-tetramethyl-24-oxo-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0^{1,17}.0^{3,15}.0^{4,13}.0^{7,12}.0^{19,23}]hexacosa-10,14,25-trien-14-ium-14-olate

Traditional Name

3,26-dihydroxy-9,9,16,16-tetramethyl-24-oxo-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0^{1,17}.0^{3,15}.0^{4,13}.0^{7,12}.0^{19,23}]hexacosa-10,14,25-trien-14-ium-14-olate

CAS Registry Number

Not Available

SMILES

CC1(C)OC2CCC3C(C2C=C1)[N+]([O-])=C1C3(O)CC23N=C(O)C4(CCCN4C2=O)CC3C1(C)C

InChI Identifier

InChI=1S/C26H35N3O5/c1-22(2)10-8-14-16(34-22)7-6-15-18(14)29(33)19-23(3,4)17-12-24-9-5-11-28(24)21(31)25(17,27-20(24)30)13-26(15,19)32/h8,10,14-18,32H,5-7,9,11-13H2,1-4H3,(H,27,30)

InChI Key

HTQGTRLGARDIGF-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
Aspergillus taichungensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Isoquinolones and derivatives

Direct Parent

Isoquinolones and derivatives

Alternative Parents

Substituents

Isoquinolone
Quinolidine
Azaspirodecane
Alpha-amino acid or derivatives
Indolizidine
Indole or derivatives
2,5-dioxopiperazine
Dioxopiperazine
N-alkylpiperazine
Piperidinone
Delta-lactam
Pyran
Piperidine
Piperazine
1,4-diazinane
Tertiary carboxylic acid amide
Tertiary alcohol
Pyrroline
Pyrrolidine
Cyclic alcohol
Secondary carboxylic acid amide
Nitrone
Lactam
Carboxamide group
Oxacycle
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic zwitterion
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	-1.3	ChemAxon
pKa (Strongest Acidic)	3.56	ChemAxon
pKa (Strongest Basic)	0.41	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	108.43 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	126.35 m³·mol⁻¹	ChemAxon
Polarizability	50.95 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

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

163187328

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,26-dihydroxy-9,9,16,16-tetramethyl-24-oxo-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-10,14,25-trien-14-ium-14-olate (NP0249654)

MOL for NP0249654 (3,26-dihydroxy-9,9,16,16-tetramethyl-24-oxo-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-10,14,25-trien-14-ium-14-olate)

3D MOL for NP0249654 (3,26-dihydroxy-9,9,16,16-tetramethyl-24-oxo-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-10,14,25-trien-14-ium-14-olate)

3D SDF for NP0249654 (3,26-dihydroxy-9,9,16,16-tetramethyl-24-oxo-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-10,14,25-trien-14-ium-14-olate)

3D-SDF for NP0249654 (3,26-dihydroxy-9,9,16,16-tetramethyl-24-oxo-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-10,14,25-trien-14-ium-14-olate)

PDB for NP0249654 (3,26-dihydroxy-9,9,16,16-tetramethyl-24-oxo-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-10,14,25-trien-14-ium-14-olate)

3D PDB for NP0249654 (3,26-dihydroxy-9,9,16,16-tetramethyl-24-oxo-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-10,14,25-trien-14-ium-14-olate)

SMILES for NP0249654 (3,26-dihydroxy-9,9,16,16-tetramethyl-24-oxo-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-10,14,25-trien-14-ium-14-olate)

INCHI for NP0249654 (3,26-dihydroxy-9,9,16,16-tetramethyl-24-oxo-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-10,14,25-trien-14-ium-14-olate)

Structure for NP0249654 (3,26-dihydroxy-9,9,16,16-tetramethyl-24-oxo-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-10,14,25-trien-14-ium-14-olate)

3D Structure for NP0249654 (3,26-dihydroxy-9,9,16,16-tetramethyl-24-oxo-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0¹,¹⁷.0³,¹⁵.0⁴,¹³.0⁷,¹².0¹⁹,²³]hexacosa-10,14,25-trien-14-ium-14-olate)