NP-MRD: Showing NP-Card for spectinabilin (NP0202804)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-04 22:05:58 UTC

Updated at

2022-09-04 22:05:58 UTC

NP-MRD ID

NP0202804

Secondary Accession Numbers

None

Natural Product Identification

Common Name

spectinabilin

Description

Spectinabilin belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. spectinabilin is found in Streptomyces spectabilis. Based on a literature review very few articles have been published on Spectinabilin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052200052D          

 35 37  0  0  0  0            999 V2000
    5.6091   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -2.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -3.7741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -4.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -5.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -5.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926   -6.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0775   -6.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7420   -7.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215   -7.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2269   -8.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8914   -9.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0709   -9.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3763   -9.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0407  -10.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2202  -10.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5256  -11.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1901  -11.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6750  -12.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3394  -13.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5190  -13.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1834  -14.2266    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6683  -14.8941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629  -14.3129    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0340  -12.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3696  -12.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676   -6.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -5.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -3.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -4.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -2.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 19 27  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  1  0  0  0  0
  6 29  1  0  0  0  0
  5 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
  3 34  2  0  0  0  0
 34 35  1  0  0  0  0
M  CHG  2  23   1  25  -1
M  END

     RDKit          3D

 66 68  0  0  0  0  0  0  0  0999 V2000
   -7.4449   -1.2947    3.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9741    0.0196    3.2823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9098    0.2870    1.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8977   -0.0444    1.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7844    0.1778   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6012   -0.2362   -0.8638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5333   -0.7683    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2816   -0.3925   -0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648   -0.5238   -0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1697   -0.1841   -0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2242    0.1470   -2.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948   -0.3474   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6539   -0.0756   -0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0606    0.6768   -1.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203   -0.4104    0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0454   -0.2968   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8744    0.1114   -1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7785   -0.7162    1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2135   -0.6310    1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8171    0.5857    0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2101    0.7038    0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0156   -0.3928    0.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4335   -0.3209    0.8714 N   0  0  0  0  0  4  0  0  0  0  0  0
   12.1524   -1.3219    1.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0496    0.8831    0.6345 O   0  0  0  0  0  1  0  0  0  0  0  0
    9.3841   -1.5980    1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0214   -1.7439    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7204    0.1930   -1.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0146    0.7505   -1.6493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8333    0.8188   -0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7008    1.0742   -2.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9640    1.2190   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9220    1.8041   -0.6230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9777    0.9310    1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1631    1.3301    2.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3499   -1.5481    3.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6396   -2.0035    3.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6960   -1.3598    4.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8989   -1.0986   -1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5996   -1.8722    0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5118   -0.2452    1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281   -0.9472    0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112   -0.3896   -2.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1338   -0.3056   -2.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1338    1.1774   -2.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749   -0.7473    0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933    1.4361   -2.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3512    0.0421   -2.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9448    1.3577   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334   -0.8619    1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8791   -0.4774   -1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4774   -0.2934   -2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0903    1.1609   -1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2568   -1.1073    1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777    1.5173    0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6624    1.6807    0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9947   -2.5053    1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5345   -2.6875    1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417    1.0940   -2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8133   -0.4455   -2.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1579    1.9974   -2.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7127    1.1548   -2.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2304    0.1906   -2.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1521    0.7711    3.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0713    2.4166    2.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0554    1.0925    1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 34  2  0
 34 35  1  0
 34 32  1  0
 32 33  2  0
 32 30  1  0
 30 31  1  0
 30  5  2  0
  5  4  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8 28  1  0
 28 29  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 26  1  0
 26 27  2  0
 22 23  1  0
 23 25  1  0
 23 24  2  0
  4  3  1  0
 29  6  1  0
 27 19  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 35 64  1  0
 35 65  1  0
 35 66  1  0
 31 61  1  0
 31 62  1  0
 31 63  1  0
  6 39  1  6
  7 40  1  0
  7 41  1  0
 28 59  1  0
 28 60  1  0
  9 42  1  0
 11 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 14 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 17 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 20 55  1  0
 21 56  1  0
 26 57  1  0
 27 58  1  0
M  CHG  2  23   1  25  -1
M  END


  Mrv1652309052200052D          

 35 37  0  0  0  0            999 V2000
    5.6091   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -2.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -3.7741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -4.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -5.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -5.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926   -6.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0775   -6.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7420   -7.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215   -7.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2269   -8.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8914   -9.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0709   -9.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3763   -9.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0407  -10.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2202  -10.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5256  -11.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1901  -11.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6750  -12.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3394  -13.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5190  -13.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1834  -14.2266    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6683  -14.8941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629  -14.3129    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0340  -12.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3696  -12.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676   -6.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -5.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -3.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -4.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -2.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 19 27  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  1  0  0  0  0
  6 29  1  0  0  0  0
  5 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
  3 34  2  0  0  0  0
 34 35  1  0  0  0  0
M  CHG  2  23   1  25  -1
M  END
> <DATABASE_ID>
NP0202804

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C)C(=O)C(C)=C(O1)C1C\C(CO1)=C\C(\C)=C\C(\C)=C\C(\C)=C\C1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H31NO6/c1-17(11-18(2)13-22-7-9-24(10-8-22)29(31)32)12-19(3)14-23-15-25(34-16-23)27-20(4)26(30)21(5)28(33-6)35-27/h7-14,25H,15-16H2,1-6H3/b17-11+,18-13+,19-12+,23-14-

> <INCHI_KEY>
IZICQJAGBLBAMJ-MNOZRKQQSA-N

> <FORMULA>
C28H31NO6

> <MOLECULAR_WEIGHT>
477.557

> <EXACT_MASS>
477.215137722

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
53.576306653166725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methoxy-3,5-dimethyl-6-[(4Z)-4-[(2E,4E,6E)-2,4,6-trimethyl-7-(4-nitrophenyl)hepta-2,4,6-trien-1-ylidene]oxolan-2-yl]-4H-pyran-4-one

> <JCHEM_LOGP>
5.8450780133333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1432317678218835

> <JCHEM_POLAR_SURFACE_AREA>
87.9

> <JCHEM_REFRACTIVITY>
150.06750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-3,5-dimethyl-6-[(4Z)-4-[(2E,4E,6E)-2,4,6-trimethyl-7-(4-nitrophenyl)hepta-2,4,6-trien-1-ylidene]oxolan-2-yl]pyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      10.470  -3.195   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.470  -4.735   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.137  -5.505   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.137  -7.045   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.803  -7.815   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.803  -9.355   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.049 -10.260   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.573 -11.725   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.478 -12.971   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.852 -14.378   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.320 -14.539   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.757 -15.623   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.131 -17.030   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.599 -17.191   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.036 -18.276   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.409 -19.683   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.878 -19.844   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.315 -20.929   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.688 -22.336   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.593 -23.582   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.967 -24.989   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.435 -25.150   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       7.809 -26.556   0.000  0.00  0.00           N+1
HETATM   24  O   UNK     0       8.714 -27.802   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.277 -26.717   0.000  0.00  0.00           O-1
HETATM   26  C   UNK     0       7.530 -23.904   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.157 -22.497   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.033 -11.725   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.557 -10.260   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.469  -7.045   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.136  -7.815   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.469  -5.505   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.136  -4.735   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.803  -4.735   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.803  -3.195   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   34                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   30                                                  
CONECT    6    5    7   29                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   28                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   22   27                                                       
CONECT   27   26   19                                                       
CONECT   28    8   29                                                       
CONECT   29   28    6                                                       
CONECT   30    5   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32    3   35                                                  
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₁NO₆

Average Mass

477.5570 Da

Monoisotopic Mass

477.21514 Da

IUPAC Name

2-methoxy-3,5-dimethyl-6-[(4Z)-4-[(2E,4E,6E)-2,4,6-trimethyl-7-(4-nitrophenyl)hepta-2,4,6-trien-1-ylidene]oxolan-2-yl]-4H-pyran-4-one

Traditional Name

2-methoxy-3,5-dimethyl-6-[(4Z)-4-[(2E,4E,6E)-2,4,6-trimethyl-7-(4-nitrophenyl)hepta-2,4,6-trien-1-ylidene]oxolan-2-yl]pyran-4-one

CAS Registry Number

Not Available

SMILES

COC1=C(C)C(=O)C(C)=C(O1)C1C\C(CO1)=C\C(\C)=C\C(\C)=C\C(\C)=C\C1=CC=C(C=C1)[N+]([O-])=O

InChI Identifier

InChI=1S/C28H31NO6/c1-17(11-18(2)13-22-7-9-24(10-8-22)29(31)32)12-19(3)14-23-15-25(34-16-23)27-20(4)26(30)21(5)28(33-6)35-27/h7-14,25H,15-16H2,1-6H3/b17-11+,18-13+,19-12+,23-14-

InChI Key

IZICQJAGBLBAMJ-MNOZRKQQSA-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
Streptomyces spectabilis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Monocyclic monoterpenoid
Nitrobenzene
Nitroaromatic compound
Alkyl aryl ether
Pyranone
Monocyclic benzene moiety
Pyran
Benzenoid
Heteroaromatic compound
Tetrahydrofuran
Vinylogous ester
C-nitro compound
Organic nitro compound
Cyclic ketone
Organoheterocyclic compound
Oxacycle
Organic oxoazanium
Ether
Dialkyl ether
Organic 1,3-dipolar compound
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organopnictogen 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
logP	5.85	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	87.9 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	150.07 m³·mol⁻¹	ChemAxon
Polarizability	53.58 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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

4509000

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Spectinabilin

METLIN ID

Not Available

PubChem Compound

5352028

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for spectinabilin (NP0202804)

MOL for NP0202804 (spectinabilin)

3D MOL for NP0202804 (spectinabilin)

3D SDF for NP0202804 (spectinabilin)

3D-SDF for NP0202804 (spectinabilin)

PDB for NP0202804 (spectinabilin)

3D PDB for NP0202804 (spectinabilin)

SMILES for NP0202804 (spectinabilin)

INCHI for NP0202804 (spectinabilin)

Structure for NP0202804 (spectinabilin)

3D Structure for NP0202804 (spectinabilin)