NP-MRD: Showing NP-Card for {[(3e,5e,7r,8s,12s,14e,16s)-21-chloro-8,10,18-trihydroxy-7,22-dimethoxy-3,13,15-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.1⁸,¹²]pentacosa-1(24),3,5,9,14,18,20,22-octaen-16-yl]oxy}methanimidic acid (NP0215888)

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Record Information

Version

2.0

Created at

2022-09-05 15:39:33 UTC

Updated at

2022-09-05 15:39:34 UTC

NP-MRD ID

NP0215888

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{[(3e,5e,7r,8s,12s,14e,16s)-21-chloro-8,10,18-trihydroxy-7,22-dimethoxy-3,13,15-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.1⁸,¹²]pentacosa-1(24),3,5,9,14,18,20,22-octaen-16-yl]oxy}methanimidic acid

Description

{[(3Z,5Z,7R,8S,12S,14Z,16S)-21-chloro-8,10,18-trihydroxy-7,22-dimethoxy-3,13,15-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.1⁸,¹²]Pentacosa-1(24),3,5,9,14,18,20,22-octaen-16-yl]oxy}methanimidic acid belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. {[(3e,5e,7r,8s,12s,14e,16s)-21-chloro-8,10,18-trihydroxy-7,22-dimethoxy-3,13,15-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.1⁸,¹²]pentacosa-1(24),3,5,9,14,18,20,22-octaen-16-yl]oxy}methanimidic acid is found in Amycolatopsis alba. Based on a literature review very few articles have been published on {[(3Z,5Z,7R,8S,12S,14Z,16S)-21-chloro-8,10,18-trihydroxy-7,22-dimethoxy-3,13,15-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.1⁸,¹²]Pentacosa-1(24),3,5,9,14,18,20,22-octaen-16-yl]oxy}methanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052217392D          

 40 42  0  0  1  0            999 V2000
    6.6426   -2.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8685   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2943   -1.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2258   -0.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1848   -0.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6118   -0.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5169    0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5475   -1.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9386   -1.7228    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2276    0.7636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3922    0.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2244   -0.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447    1.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156    0.7150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9391    1.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6650    1.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884    2.7563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3674    1.4991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2060    1.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918    1.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5961    0.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141    1.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1810    0.2151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.5485   -1.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4654   -2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8286   -1.2306    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  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  7  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
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 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
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 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
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 29 30  1  0  0  0  0
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 24 31  1  0  0  0  0
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 32 33  1  1  0  0  0
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 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
  5 40  1  0  0  0  0
M  END

     RDKit          3D

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   -2.7991    1.3506   -0.3610 C   0  0  2  0  0  0  0  0  0  0  0  0
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 14 48  1  0
M  END


  Mrv1652309052217392D          

 40 42  0  0  1  0            999 V2000
    6.6426   -2.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1810    0.2151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7732   -0.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5860   -1.1874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4602   -2.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2167   -1.4149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8189   -0.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6110   -1.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185   -0.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831   -1.6463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1646   -2.4628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8125   -2.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0744   -1.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7900   -1.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485   -1.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2936   -1.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4654   -2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8286   -1.2306    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  7  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 24 31  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
  5 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0215888

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1\C=C\C=C(C)\CC2=CC(N=C(O)C[C@H](OC(O)=N)\C(C)=C\C(C)[C@@H]3C[C@@]1(O)N=C(O)O3)=C(Cl)C(OC)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C28H36ClN3O8/c1-15-7-6-8-23(38-5)28(36)14-22(40-27(35)32-28)17(3)10-16(2)20(39-26(30)34)13-24(33)31-19-11-18(9-15)12-21(37-4)25(19)29/h6-8,10-12,17,20,22-23,36H,9,13-14H2,1-5H3,(H2,30,34)(H,31,33)(H,32,35)/b8-6+,15-7+,16-10+/t17?,20-,22-,23+,28-/m0/s1

> <INCHI_KEY>
YFUXHJDPOQWBIU-CUJMSCANSA-N

> <FORMULA>
C28H36ClN3O8

> <MOLECULAR_WEIGHT>
578.06

> <EXACT_MASS>
577.2190928

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
57.85558893881661

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(3E,5E,7R,8S,12S,14E,16S)-21-chloro-8,10,18-trihydroxy-7,22-dimethoxy-3,13,15-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.1^{8,12}]pentacosa-1(24),3,5,9,14,18,20,22-octaen-16-yl]oxy}methanimidic acid

> <JCHEM_LOGP>
3.490374378245012

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.856284972935179

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.894627095111386

> <JCHEM_PKA_STRONGEST_BASIC>
9.842330629509343

> <JCHEM_POLAR_SURFACE_AREA>
166.41

> <JCHEM_REFRACTIVITY>
163.76360000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
{[(3E,5E,7R,8S,12S,14E,16S)-21-chloro-8,10,18-trihydroxy-7,22-dimethoxy-3,13,15-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.1^{8,12}]pentacosa-1(24),3,5,9,14,18,20,22-octaen-16-yl]oxy}methanimidic acid

> <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      12.399  -4.925   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      12.821  -3.444   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.749  -2.338   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.621  -0.824   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.678  -0.907   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.609  -0.557   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.298   0.015   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.355  -2.177   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0       9.219  -3.216   0.000  0.00  0.00          Cl+0
HETATM   10  N   UNK     0       9.758   1.425   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       8.199   1.432   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.886  -0.076   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.803   2.031   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.443   1.335   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.486   2.874   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.841   3.606   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       6.885   5.145   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0       8.153   2.798   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.118   2.110   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.278   3.642   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.658   1.624   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.113   1.766   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.400   3.131   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.338   0.401   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.443  -0.699   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.094  -2.217   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.859  -3.739   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      -0.405  -2.641   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      -1.529  -1.571   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.007  -2.001   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.155  -0.062   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.395  -3.073   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.174  -4.597   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.383  -5.551   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.872  -2.626   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.208  -3.373   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.624  -2.786   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.015  -3.398   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.335  -4.904   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.013  -2.297   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   40                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28   32                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   24                                                       
CONECT   32   26   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38    5                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

View in JSmol

Synonyms

Value	Source
{[(3Z,5Z,7R,8S,12S,14Z,16S)-21-chloro-8,10,18-trihydroxy-7,22-dimethoxy-3,13,15-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.1,]pentacosa-1(24),3,5,9,14,18,20,22-octaen-16-yl]oxy}methanimidate	Generator

Chemical Formula

C₂₈H₃₆ClN₃O₈

Average Mass

578.0600 Da

Monoisotopic Mass

577.21909 Da

IUPAC Name

{[(3E,5E,7R,8S,12S,14E,16S)-21-chloro-8,10,18-trihydroxy-7,22-dimethoxy-3,13,15-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.1^{8,12}]pentacosa-1(24),3,5,9,14,18,20,22-octaen-16-yl]oxy}methanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H]1\C=C\C=C(C)\CC2=CC(N=C(O)C[C@H](OC(O)=N)\C(C)=C\C(C)[C@@H]3C[C@@]1(O)N=C(O)O3)=C(Cl)C(OC)=C2

InChI Identifier

InChI=1S/C28H36ClN3O8/c1-15-7-6-8-23(38-5)28(36)14-22(40-27(35)32-28)17(3)10-16(2)20(39-26(30)34)13-24(33)31-19-11-18(9-15)12-21(37-4)25(19)29/h6-8,10-12,17,20,22-23,36H,9,13-14H2,1-5H3,(H2,30,34)(H,31,33)(H,32,35)/b8-6+,15-7+,16-10+/t17?,20-,22-,23+,28-/m0/s1

InChI Key

YFUXHJDPOQWBIU-CUJMSCANSA-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
Amycolatopsis alba	LOTUS Database	35616633

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

Anisole
Alkyl aryl ether
Aryl halide
Aryl chloride
Cyclic carboximidic acid
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Ether
Dialkyl ether
Carboximidic acid derivative
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Imine
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	3.49	ChemAxon
pKa (Strongest Acidic)	-4.9	ChemAxon
pKa (Strongest Basic)	9.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	166.41 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	163.76 m³·mol⁻¹	ChemAxon
Polarizability	57.86 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	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

146683228

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {[(3e,5e,7r,8s,12s,14e,16s)-21-chloro-8,10,18-trihydroxy-7,22-dimethoxy-3,13,15-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.1⁸,¹²]pentacosa-1(24),3,5,9,14,18,20,22-octaen-16-yl]oxy}methanimidic acid (NP0215888)

MOL for NP0215888 ({[(3e,5e,7r,8s,12s,14e,16s)-21-chloro-8,10,18-trihydroxy-7,22-dimethoxy-3,13,15-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.1⁸,¹²]pentacosa-1(24),3,5,9,14,18,20,22-octaen-16-yl]oxy}methanimidic acid)

3D MOL for NP0215888 ({[(3e,5e,7r,8s,12s,14e,16s)-21-chloro-8,10,18-trihydroxy-7,22-dimethoxy-3,13,15-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.1⁸,¹²]pentacosa-1(24),3,5,9,14,18,20,22-octaen-16-yl]oxy}methanimidic acid)

3D SDF for NP0215888 ({[(3e,5e,7r,8s,12s,14e,16s)-21-chloro-8,10,18-trihydroxy-7,22-dimethoxy-3,13,15-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.1⁸,¹²]pentacosa-1(24),3,5,9,14,18,20,22-octaen-16-yl]oxy}methanimidic acid)

3D-SDF for NP0215888 ({[(3e,5e,7r,8s,12s,14e,16s)-21-chloro-8,10,18-trihydroxy-7,22-dimethoxy-3,13,15-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.1⁸,¹²]pentacosa-1(24),3,5,9,14,18,20,22-octaen-16-yl]oxy}methanimidic acid)

PDB for NP0215888 ({[(3e,5e,7r,8s,12s,14e,16s)-21-chloro-8,10,18-trihydroxy-7,22-dimethoxy-3,13,15-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.1⁸,¹²]pentacosa-1(24),3,5,9,14,18,20,22-octaen-16-yl]oxy}methanimidic acid)

3D PDB for NP0215888 ({[(3e,5e,7r,8s,12s,14e,16s)-21-chloro-8,10,18-trihydroxy-7,22-dimethoxy-3,13,15-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.1⁸,¹²]pentacosa-1(24),3,5,9,14,18,20,22-octaen-16-yl]oxy}methanimidic acid)

SMILES for NP0215888 ({[(3e,5e,7r,8s,12s,14e,16s)-21-chloro-8,10,18-trihydroxy-7,22-dimethoxy-3,13,15-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.1⁸,¹²]pentacosa-1(24),3,5,9,14,18,20,22-octaen-16-yl]oxy}methanimidic acid)

INCHI for NP0215888 ({[(3e,5e,7r,8s,12s,14e,16s)-21-chloro-8,10,18-trihydroxy-7,22-dimethoxy-3,13,15-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.1⁸,¹²]pentacosa-1(24),3,5,9,14,18,20,22-octaen-16-yl]oxy}methanimidic acid)

Structure for NP0215888 ({[(3e,5e,7r,8s,12s,14e,16s)-21-chloro-8,10,18-trihydroxy-7,22-dimethoxy-3,13,15-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.1⁸,¹²]pentacosa-1(24),3,5,9,14,18,20,22-octaen-16-yl]oxy}methanimidic acid)

3D Structure for NP0215888 ({[(3e,5e,7r,8s,12s,14e,16s)-21-chloro-8,10,18-trihydroxy-7,22-dimethoxy-3,13,15-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.1⁸,¹²]pentacosa-1(24),3,5,9,14,18,20,22-octaen-16-yl]oxy}methanimidic acid)