NP-MRD: Showing NP-Card for Antibiotic AB3217A (NP0061666)

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Record Information

Version

2.0

Created at

2022-04-28 06:24:44 UTC

Updated at

2022-04-28 06:24:44 UTC

NP-MRD ID

NP0061666

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Antibiotic AB3217A

Description

AB-3217A belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Antibiotic AB3217A is found in Streptomyces platensis and Streptomyces platensis AB3217. Based on a literature review very few articles have been published on AB-3217A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208242D          

 25 28  0  0  1  0            999 V2000
   -0.1434    0.1267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0393   -0.6778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6600   -1.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4816   -1.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903   -0.8737    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5154   -0.1155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3327    0.6890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7120    1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8904    1.3074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1817    0.8850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4390    1.4285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167    0.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414    1.1114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6621    0.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370   -0.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1162    1.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8110   -1.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920   -1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2127   -1.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0524   -2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714   -2.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6507   -2.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6731   -3.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4541   -2.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650    0.2016    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
  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  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  1  0  0  0
  9 12  1  1  0  0  0
  2 12  1  1  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  6  0  0  0
 13 16  1  1  0  0  0
  5 17  1  1  0  0  0
 17 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
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
  1 25  1  1  0  0  0
M  END

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
    6.9048    0.4331    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9506    0.4112   -0.8121 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5834    0.2929   -0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    0.1884    0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7013    0.0731    0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8061    0.0572   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352   -0.0684    0.0857 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2891    0.8865   -0.7488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9274    1.8701   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2936    2.0929   -0.6964 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8082    0.8787   -1.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2764    0.2021   -0.0349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2896   -0.6170    0.4932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6807   -1.3764   -0.5112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0372   -2.8355   -0.1913 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5948   -3.6655   -1.1970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1390   -3.0458    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065   -2.4597    0.6181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1815   -1.4110   -0.3183 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6984    1.2310    0.9843 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0605    1.2013    1.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2877    2.5379    0.3379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3589    3.1686   -0.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3267    0.1621   -1.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7074    0.2790   -1.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8224    0.9603   -0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5677    1.0544    1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2495   -0.5728    0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7691    0.2008    1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -0.0066    1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0651    0.1324    1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3786    2.8498   -0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489    1.6519    1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060    2.7935   -1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1981   -0.4000   -0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9920   -1.0917   -1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1026   -2.9480    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2977   -3.8689   -1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5907   -2.4300    1.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561   -4.1021    1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6329   -3.2197    0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495   -1.6307   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1183    1.0850    1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2597    1.4581    2.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7700    3.2083    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9676    3.8790   -0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6374    0.1505   -2.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0899    0.3596   -2.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 24  1  0
 24 25  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 12 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 25  3  1  0
 19  7  1  0
 22 10  1  0
 19 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
 24 47  1  0
 25 48  1  0
  7 31  1  1
  9 32  1  0
  9 33  1  0
 10 34  1  6
 12 35  1  6
 14 36  1  6
 15 37  1  1
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  6
 20 43  1  1
 21 44  1  0
 22 45  1  1
 23 46  1  0
M  END


  Mrv1652304282208242D          

 25 28  0  0  1  0            999 V2000
   -0.1434    0.1267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0393   -0.6778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6600   -1.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4816   -1.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903   -0.8737    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5154   -0.1155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3327    0.6890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7120    1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8904    1.3074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1817    0.8850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4390    1.4285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167    0.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414    1.1114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6621    0.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370   -0.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1162    1.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8110   -1.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920   -1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2127   -1.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0524   -2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714   -2.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6507   -2.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6731   -3.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4541   -2.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650    0.2016    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
  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  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  1  0  0  0
  9 12  1  1  0  0  0
  2 12  1  1  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  6  0  0  0
 13 16  1  1  0  0  0
  5 17  1  1  0  0  0
 17 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
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
  1 25  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0061666

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)[C@H]1OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)CN[C@H]13)[C@H](O)[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C17H23NO7/c1-22-9-4-2-8(3-5-9)15-12-16(10(19)6-18-12)25-17-14(21)13(20)11(24-17)7-23-15/h2-5,10-21H,6-7H2,1H3/t10-,11+,12+,13+,14+,15+,16+,17-/m0/s1

> <INCHI_KEY>
CXOWUUUBWJFSRU-BNWDXEGFSA-N

> <FORMULA>
C17H23NO7

> <MOLECULAR_WEIGHT>
353.371

> <EXACT_MASS>
353.147452085

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
35.53386001883519

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,4S,7R,8R,11R,12S,13R)-8-(4-methoxyphenyl)-2,9,14-trioxa-6-azatricyclo[9.2.1.0^{3,7}]tetradecane-4,12,13-triol

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
-0.6076364506666667

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.550528317373992

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.26541483707839

> <JCHEM_PKA_STRONGEST_BASIC>
8.938253431070676

> <JCHEM_POLAR_SURFACE_AREA>
109.64000000000001

> <JCHEM_REFRACTIVITY>
84.29860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,4S,7R,8R,11R,12S,13R)-8-(4-methoxyphenyl)-2,9,14-trioxa-6-azatricyclo[9.2.1.0^{3,7}]tetradecane-4,12,13-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -0.268   0.237   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.073  -1.265   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.232  -2.280   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.766  -2.419   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.089  -1.631   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.695  -0.216   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.354   1.286   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.196   2.301   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.662   2.440   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.339   1.652   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.819   2.666   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.405   0.786   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.677   2.075   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.836   1.060   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       6.229  -0.355   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       5.817   3.608   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.247  -2.645   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.705  -2.149   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.864  -3.164   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.564  -4.674   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.107  -5.171   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.948  -4.156   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.723  -5.689   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.181  -5.193   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.801   0.376   0.000  0.00  0.00           O+0
CONECT    1    2   10   25                                                  
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7   15                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9    1   11                                                  
CONECT   11   10                                                            
CONECT   12    9    2                                                       
CONECT   13    7   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14    6                                                       
CONECT   16   13                                                            
CONECT   17    5   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20   24                                                       
CONECT   24   23                                                            
CONECT   25    1                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₂₃NO₇

Average Mass

353.3710 Da

Monoisotopic Mass

353.14745 Da

IUPAC Name

(1R,3S,4S,7R,8R,11R,12S,13R)-8-(4-methoxyphenyl)-2,9,14-trioxa-6-azatricyclo[9.2.1.0^{3,7}]tetradecane-4,12,13-triol

Traditional Name

(1R,3S,4S,7R,8R,11R,12S,13R)-8-(4-methoxyphenyl)-2,9,14-trioxa-6-azatricyclo[9.2.1.0^{3,7}]tetradecane-4,12,13-triol

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)[C@H]1OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)CN[C@H]13)[C@H](O)[C@@H]2O

InChI Identifier

InChI=1S/C17H23NO7/c1-22-9-4-2-8(3-5-9)15-12-16(10(19)6-18-12)25-17-14(21)13(20)11(24-17)7-23-15/h2-5,10-21H,6-7H2,1H3/t10-,11+,12+,13+,14+,15+,16+,17-/m0/s1

InChI Key

CXOWUUUBWJFSRU-BNWDXEGFSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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 platensis	LOTUS Database	35616633
Streptomyces platensis AB3217	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Methoxybenzene
Anisole
Aralkylamine
Alkyl aryl ether
Monosaccharide
Monocyclic benzene moiety
Tetrahydrofuran
Pyrrolidine
Secondary alcohol
1,2-aminoalcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Secondary amine
Polyol
Ether
Secondary aliphatic amine
Dialkyl ether
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	-0.71	ALOGPS
logP	-0.61	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	12.27	ChemAxon
pKa (Strongest Basic)	8.94	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	109.64 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	84.3 m³·mol⁻¹	ChemAxon
Polarizability	35.53 Å³	ChemAxon
Number of Rings	4	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

53745548

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Antibiotic AB3217A (NP0061666)

MOL for NP0061666 (Antibiotic AB3217A)

3D MOL for NP0061666 (Antibiotic AB3217A)

3D SDF for NP0061666 (Antibiotic AB3217A)

3D-SDF for NP0061666 (Antibiotic AB3217A)

PDB for NP0061666 (Antibiotic AB3217A)

3D PDB for NP0061666 (Antibiotic AB3217A)

SMILES for NP0061666 (Antibiotic AB3217A)

INCHI for NP0061666 (Antibiotic AB3217A)

Structure for NP0061666 (Antibiotic AB3217A)

3D Structure for NP0061666 (Antibiotic AB3217A)