NP-MRD: Showing NP-Card for BE-55051 (NP0069609)

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Record Information

Version

2.0

Created at

2022-04-28 14:58:49 UTC

Updated at

2022-04-28 14:58:49 UTC

NP-MRD ID

NP0069609

Secondary Accession Numbers

None

Natural Product Identification

Common Name

BE-55051

Description

UNII-BY041S52FS belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group. BE-55051 is found in Streptomyces sp. A55051. Based on a literature review very few articles have been published on UNII-BY041S52FS.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282216582D          

 33 37  0  0  0  0            999 V2000
    4.7689    0.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0705   -0.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7407   -0.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3131   -1.5829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9727   -1.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165   -0.9605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150   -0.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448    0.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0127    0.8652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6275    1.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9162    0.6930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939   -0.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5465   -0.7299    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7075    1.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4586    2.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364    2.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    2.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6142    2.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6942    3.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1164    3.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8675    3.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369    2.2092    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6692   -1.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0871   -2.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8927   -2.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7573   -3.0453    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8481   -1.4978    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8863   -0.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4005    0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0990    1.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2832    1.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2163    0.1668    0.0000 Cl  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  2  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  1  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
  5 26  2  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
  2 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
  1 32  2  0  0  0  0
 30 33  1  0  0  0  0
M  END

     RDKit          3D

 42 46  0  0  0  0  0  0  0  0999 V2000
    2.1602   -1.3263   -1.9564 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638   -0.3496   -1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2810   -0.1468   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2745    0.9286    0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963    1.1883    1.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1746    2.5859    2.5552 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3617    0.3387    1.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000   -0.7523    0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3778   -0.9889   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3736   -2.0767   -1.1357 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463    0.5821   -1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    1.7671   -1.8095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557    2.3481   -1.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9238    3.7777   -2.2599 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8941    1.5064   -0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0851    0.3756   -0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057   -0.7713    0.3609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4737   -1.5898    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087   -2.8606    0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8931   -3.9417    0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2378   -3.6866    0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3511   -5.0413    0.3715 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7323   -2.4158    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8377   -1.3905    0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6890   -0.2149   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8602   -0.4033   -0.4639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3483    1.2065   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2937    2.0859    0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6823    3.3077    0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4023    4.7958    0.9785 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3384    3.1807    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0825    4.3779    0.1588 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839    1.8984   -0.2116 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    1.5901    0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1647    0.5401    2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2640   -1.4107    0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827   -2.6784   -1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704    2.1713   -2.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279   -3.0999    0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5848   -4.9596    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7825   -2.2509   -0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3284    1.8028    0.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
  7  5  2  0
  5  6  1  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  2  0
  2 11  1  0
 11 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 31 33  1  0
 33 15  1  0
 15 13  2  0
 13 14  1  0
 13 12  1  0
  3  9  1  0
 12 11  1  0
 15 16  1  0
 24 18  1  0
 33 27  1  0
 10 37  1  0
  8 36  1  0
  7 35  1  0
  4 34  1  0
 19 39  1  0
 20 40  1  0
 23 41  1  0
 28 42  1  0
 12 38  1  0
M  END


  Mrv1652304282216582D          

 33 37  0  0  0  0            999 V2000
    4.7689    0.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0705   -0.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7407   -0.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3131   -1.5829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9727   -1.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165   -0.9605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150   -0.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448    0.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0127    0.8652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6275    1.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9162    0.6930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939   -0.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5465   -0.7299    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7075    1.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4586    2.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364    2.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    2.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6142    2.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6942    3.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1164    3.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8675    3.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369    2.2092    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6692   -1.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0871   -2.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8927   -2.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7573   -3.0453    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8481   -1.4978    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8863   -0.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4005    0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0990    1.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2832    1.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2163    0.1668    0.0000 Cl  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  2  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  1  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
  5 26  2  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
  2 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
  1 32  2  0  0  0  0
 30 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0069609

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(Cl)C=C1C(=O)C1=C2OC3=CC=C(Cl)C=C3C(=O)C3=CC(Cl)=C(Cl)N3C2=C(Cl)N1

> <INCHI_IDENTIFIER>
InChI=1S/C22H9Cl5N2O4/c23-8-1-3-14(30)10(5-8)19(32)16-20-17(21(26)28-16)29-13(7-12(25)22(29)27)18(31)11-6-9(24)2-4-15(11)33-20/h1-7,28,30H

> <INCHI_KEY>
WZCNTZNHCAUMNL-UHFFFAOYSA-N

> <FORMULA>
C22H9Cl5N2O4

> <MOLECULAR_WEIGHT>
542.57

> <EXACT_MASS>
539.9004953

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
49.1231397223113

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,9,10,16-tetrachloro-4-(5-chloro-2-hydroxybenzoyl)-2-oxa-5,8-diazatetracyclo[12.4.0.0^{3,7}.0^{8,12}]octadeca-1(18),3,6,9,11,14,16-heptaen-13-one

> <ALOGPS_LOGP>
6.33

> <JCHEM_LOGP>
7.097077616

> <ALOGPS_LOGS>
-6.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.945985211992062

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.1191479771785025

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8228963896589643

> <JCHEM_POLAR_SURFACE_AREA>
84.32000000000001

> <JCHEM_REFRACTIVITY>
137.6651

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,9,10,16-tetrachloro-4-(5-chloro-2-hydroxybenzoyl)-2-oxa-5,8-diazatetracyclo[12.4.0.0^{3,7}.0^{8,12}]octadeca-1(18),3,6,9,11,14,16-heptaen-13-one

> <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       8.902   0.999   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.465  -0.434   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.849  -1.846   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.918  -2.955   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.416  -2.409   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       6.004  -1.793   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       5.441  -0.359   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.057   1.052   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.490   1.615   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.905   2.074   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       3.577   1.294   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       3.909  -0.210   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0       2.887  -1.362   0.000  0.00  0.00          Cl+0
HETATM   14  C   UNK     0       5.054   3.607   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.456   4.244   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.801   4.502   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.399   3.865   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.146   4.761   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.296   6.294   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.698   6.931   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.951   6.035   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.353   6.672   0.000  0.00  0.00           O+0
HETATM   23 Cl   UNK     0      -0.256   4.124   0.000  0.00  0.00          Cl+0
HETATM   24  C   UNK     0       4.982  -2.945   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.763  -4.273   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.266  -3.941   0.000  0.00  0.00           C+0
HETATM   27 Cl   UNK     0       5.147  -5.685   0.000  0.00  0.00          Cl+0
HETATM   28 Cl   UNK     0       3.450  -2.796   0.000  0.00  0.00          Cl+0
HETATM   29  C   UNK     0      10.988  -0.663   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.948   0.541   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.385   1.974   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.862   2.203   0.000  0.00  0.00           C+0
HETATM   33 Cl   UNK     0      13.471   0.311   0.000  0.00  0.00          Cl+0
CONECT    1    2    9   32                                                  
CONECT    2    1    3   29                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   26                                                  
CONECT    6    5    7   24                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    1                                                       
CONECT   10    8   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12                                                            
CONECT   14   10   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21                                                            
CONECT   23   18                                                            
CONECT   24    6   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25    5                                                       
CONECT   27   25                                                            
CONECT   28   24                                                            
CONECT   29    2   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31    1                                                       
CONECT   33   30                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₉Cl₅N₂O₄

Average Mass

542.5700 Da

Monoisotopic Mass

539.90050 Da

IUPAC Name

6,9,10,16-tetrachloro-4-(5-chloro-2-hydroxybenzoyl)-2-oxa-5,8-diazatetracyclo[12.4.0.0^{3,7}.0^{8,12}]octadeca-1(18),3,6,9,11,14,16-heptaen-13-one

Traditional Name

6,9,10,16-tetrachloro-4-(5-chloro-2-hydroxybenzoyl)-2-oxa-5,8-diazatetracyclo[12.4.0.0^{3,7}.0^{8,12}]octadeca-1(18),3,6,9,11,14,16-heptaen-13-one

CAS Registry Number

Not Available

SMILES

OC1=CC=C(Cl)C=C1C(=O)C1=C2OC3=CC=C(Cl)C=C3C(=O)C3=CC(Cl)=C(Cl)N3C2=C(Cl)N1

InChI Identifier

InChI=1S/C22H9Cl5N2O4/c23-8-1-3-14(30)10(5-8)19(32)16-20-17(21(26)28-16)29-13(7-12(25)22(29)27)18(31)11-6-9(24)2-4-15(11)33-20/h1-7,28,30H

InChI Key

WZCNTZNHCAUMNL-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, 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 sp. A55051	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl-phenylketones

Alternative Parents

Substituents

Aryl-phenylketone
Diaryl ether
4-halophenol
4-chlorophenol
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Halobenzene
Phenol
Chlorobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Vinylogous acid
Oxacycle
Azacycle
Organoheterocyclic compound
Ether
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organochloride
Organohalogen compound
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	6.33	ALOGPS
logP	7.1	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	6.12	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	84.32 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	137.67 m³·mol⁻¹	ChemAxon
Polarizability	49.12 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

C00027922

Chemspider ID

8090965

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9915316

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for BE-55051 (NP0069609)

MOL for NP0069609 (BE-55051)

3D MOL for NP0069609 (BE-55051)

3D SDF for NP0069609 (BE-55051)

3D-SDF for NP0069609 (BE-55051)

PDB for NP0069609 (BE-55051)

3D PDB for NP0069609 (BE-55051)

SMILES for NP0069609 (BE-55051)

INCHI for NP0069609 (BE-55051)

Structure for NP0069609 (BE-55051)

3D Structure for NP0069609 (BE-55051)