NP-MRD: Showing NP-Card for n-{4-[(3s)-19-{[(2s,4s,5r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-9-methyl-4,14,21-trioxo-5-oxa-2-azapentacyclo[11.8.0.0²,⁶.0⁷,¹².0¹⁵,²⁰]henicosa-1(13),7,9,11,15,17,19-heptaen-3-yl]butyl}-2,2,2-trifluoroethanimidic acid (NP0153712)

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Record Information

Version

2.0

Created at

2022-09-02 10:25:05 UTC

Updated at

2022-09-02 10:25:05 UTC

NP-MRD ID

NP0153712

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{4-[(3s)-19-{[(2s,4s,5r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-9-methyl-4,14,21-trioxo-5-oxa-2-azapentacyclo[11.8.0.0²,⁶.0⁷,¹².0¹⁵,²⁰]henicosa-1(13),7,9,11,15,17,19-heptaen-3-yl]butyl}-2,2,2-trifluoroethanimidic acid

Description

N-{4-[(3S)-19-{[(2S,4S,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-9-methyl-4,14,21-trioxo-5-oxa-2-azapentacyclo[11.8.0.0²,⁶.0⁷,¹².0¹⁵,²⁰]Henicosa-1(13),7(12),8,10,15(20),16,18-heptaen-3-yl]butyl}-2,2,2-trifluoroethanimidic acid belongs to the class of organic compounds known as phenanthridines and derivatives. These are polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included. n-{4-[(3s)-19-{[(2s,4s,5r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-9-methyl-4,14,21-trioxo-5-oxa-2-azapentacyclo[11.8.0.0²,⁶.0⁷,¹².0¹⁵,²⁰]henicosa-1(13),7,9,11,15,17,19-heptaen-3-yl]butyl}-2,2,2-trifluoroethanimidic acid is found in Streptomyces venezuelae. Based on a literature review very few articles have been published on N-{4-[(3S)-19-{[(2S,4S,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-9-methyl-4,14,21-trioxo-5-oxa-2-azapentacyclo[11.8.0.0²,⁶.0⁷,¹².0¹⁵,²⁰]Henicosa-1(13),7(12),8,10,15(20),16,18-heptaen-3-yl]butyl}-2,2,2-trifluoroethanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022212252D          

 47 52  0  0  1  0            999 V2000
    6.1154    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309022212252D          

 47 52  0  0  1  0            999 V2000
    6.1154    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2251    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3536    2.6939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899    3.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9458    4.1064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428    2.9462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3205    3.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046    4.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823    4.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663    5.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440    5.7917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281    6.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345    7.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058    7.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165    7.4138    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2928    6.2929    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5044    7.7375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    2.1275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358    2.1275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1758    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860    1.6598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5261    1.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560    2.4393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0662    2.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159    3.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860    3.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058    2.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    2.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 13 25  1  0  0  0  0
  9 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
  6 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 36 44  1  0  0  0  0
 34 45  2  0  0  0  0
 30 45  1  0  0  0  0
 45 46  1  0  0  0  0
 26 46  1  0  0  0  0
 46 47  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0153712

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1O[C@H](C[C@H](O)[C@H]1O)OC1=C2C(=O)C3=C(C(=O)C2=CC=C1)C1=C(O)C=C(C)C=C1C1OC(=O)[C@H](CCCCN=C(O)C(F)(F)F)N31

> <INCHI_IDENTIFIER>
InChI=1S/C32H31F3N2O10/c1-13-10-16-22(18(38)11-13)24-25(37-17(30(43)47-29(16)37)7-3-4-9-36-31(44)32(33,34)35)28(42)23-15(27(24)41)6-5-8-20(23)46-21-12-19(39)26(40)14(2)45-21/h5-6,8,10-11,14,17,19,21,26,29,38-40H,3-4,7,9,12H2,1-2H3,(H,36,44)/t14?,17-,19-,21-,26-,29?/m0/s1

> <INCHI_KEY>
YTNRRHWTGTXECY-VDADGNSGSA-N

> <FORMULA>
C32H31F3N2O10

> <MOLECULAR_WEIGHT>
660.599

> <EXACT_MASS>
660.193079695

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
63.573231454184665

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{4-[(3S)-19-{[(2S,4S,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-9-methyl-4,14,21-trioxo-5-oxa-2-azapentacyclo[11.8.0.0^{2,6}.0^{7,12}.0^{15,20}]henicosa-1(13),7,9,11,15,17,19-heptaen-3-yl]butyl}-2,2,2-trifluoroethanimidic acid

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
1.500139973433866

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.178286789298284

> <JCHEM_PKA_STRONGEST_ACIDIC>
-12.386256615774865

> <JCHEM_PKA_STRONGEST_BASIC>
10.110016528960767

> <JCHEM_POLAR_SURFACE_AREA>
175.42

> <JCHEM_REFRACTIVITY>
157.38120000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-[(3S)-19-{[(2S,4S,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-9-methyl-4,14,21-trioxo-5-oxa-2-azapentacyclo[11.8.0.0^{2,6}.0^{7,12}.0^{15,20}]henicosa-1(13),7,9,11,15,17,19-heptaen-3-yl]butyl}-2,2,2-trifluoroethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      11.415   0.188   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.903   0.479   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.895  -0.685   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.383  -0.394   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.375  -1.558   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.879   1.061   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.887   2.225   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.399   1.934   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.383   3.680   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.127   5.029   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.074   6.153   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.365   7.665   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.680   5.500   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.332   6.244   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.302   7.783   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.954   8.527   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.924  10.067   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       1.576  10.811   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       1.546  12.351   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.864  13.147   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.197  13.095   0.000  0.00  0.00           C+0
HETATM   22  F   UNK     0      -1.151  13.839   0.000  0.00  0.00           F+0
HETATM   23  F   UNK     0      -0.547  11.747   0.000  0.00  0.00           F+0
HETATM   24  F   UNK     0       0.942  14.443   0.000  0.00  0.00           F+0
HETATM   25  N   UNK     0       5.870   3.971   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       4.862   2.807   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.366   1.352   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.358   0.188   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.862  -1.267   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.846   0.479   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.838  -0.685   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.326  -0.394   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.179   1.061   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.830   2.225   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.326   3.680   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.187   3.971   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.195   2.807   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.707   3.098   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.715   1.934   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.211   4.553   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.723   4.844   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.203   5.718   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.707   7.173   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.691   5.427   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.342   1.934   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.350   3.098   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.846   4.553   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   27                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    2                                                       
CONECT    9    7   10   25                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   25                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25   13    9   26                                                  
CONECT   26   25   27   46                                                  
CONECT   27   26    6   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   45                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   45                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   44                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   36                                                       
CONECT   45   34   30   46                                                  
CONECT   46   45   26   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Value	Source
N-{4-[(3S)-19-{[(2S,4S,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-9-methyl-4,14,21-trioxo-5-oxa-2-azapentacyclo[11.8.0.0,.0,.0,]henicosa-1(13),7(12),8,10,15(20),16,18-heptaen-3-yl]butyl}-2,2,2-trifluoroethanimidate	Generator

Chemical Formula

C₃₂H₃₁F₃N₂O₁₀

Average Mass

660.5990 Da

Monoisotopic Mass

660.19308 Da

IUPAC Name

N-{4-[(3S)-19-{[(2S,4S,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-9-methyl-4,14,21-trioxo-5-oxa-2-azapentacyclo[11.8.0.0^{2,6}.0^{7,12}.0^{15,20}]henicosa-1(13),7,9,11,15,17,19-heptaen-3-yl]butyl}-2,2,2-trifluoroethanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1O[C@H](C[C@H](O)[C@H]1O)OC1=C2C(=O)C3=C(C(=O)C2=CC=C1)C1=C(O)C=C(C)C=C1C1OC(=O)[C@H](CCCCN=C(O)C(F)(F)F)N31

InChI Identifier

InChI=1S/C32H31F3N2O10/c1-13-10-16-22(18(38)11-13)24-25(37-17(30(43)47-29(16)37)7-3-4-9-36-31(44)32(33,34)35)28(42)23-15(27(24)41)6-5-8-20(23)46-21-12-19(39)26(40)14(2)45-21/h5-6,8,10-11,14,17,19,21,26,29,38-40H,3-4,7,9,12H2,1-2H3,(H,36,44)/t14?,17-,19-,21-,26-,29?/m0/s1

InChI Key

YTNRRHWTGTXECY-VDADGNSGSA-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 venezuelae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthridines and derivatives. These are polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Phenanthridines and derivatives

Alternative Parents

Substituents

Phenanthridine
Alpha-amino acid ester
Quinoline quinone
Naphthoquinone
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Naphthalene
Alpha-amino acid or derivatives
Aryl ketone
Quinone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Oxazolidinone
Oxane
Monosaccharide
Vinylogous amide
Oxazolidine
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
1,2-diol
Oxacycle
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Enamine
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Carbonyl group
Alkyl halide
Alkyl fluoride
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	2.69	ALOGPS
logP	1.5	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	-12	ChemAxon
pKa (Strongest Basic)	10.11	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	175.42 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	157.38 m³·mol⁻¹	ChemAxon
Polarizability	63.57 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	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

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

163187137

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{4-[(3s)-19-{[(2s,4s,5r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-9-methyl-4,14,21-trioxo-5-oxa-2-azapentacyclo[11.8.0.0²,⁶.0⁷,¹².0¹⁵,²⁰]henicosa-1(13),7,9,11,15,17,19-heptaen-3-yl]butyl}-2,2,2-trifluoroethanimidic acid (NP0153712)

MOL for NP0153712 (n-{4-[(3s)-19-{[(2s,4s,5r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-9-methyl-4,14,21-trioxo-5-oxa-2-azapentacyclo[11.8.0.0²,⁶.0⁷,¹².0¹⁵,²⁰]henicosa-1(13),7,9,11,15,17,19-heptaen-3-yl]butyl}-2,2,2-trifluoroethanimidic acid)

3D MOL for NP0153712 (n-{4-[(3s)-19-{[(2s,4s,5r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-9-methyl-4,14,21-trioxo-5-oxa-2-azapentacyclo[11.8.0.0²,⁶.0⁷,¹².0¹⁵,²⁰]henicosa-1(13),7,9,11,15,17,19-heptaen-3-yl]butyl}-2,2,2-trifluoroethanimidic acid)

3D SDF for NP0153712 (n-{4-[(3s)-19-{[(2s,4s,5r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-9-methyl-4,14,21-trioxo-5-oxa-2-azapentacyclo[11.8.0.0²,⁶.0⁷,¹².0¹⁵,²⁰]henicosa-1(13),7,9,11,15,17,19-heptaen-3-yl]butyl}-2,2,2-trifluoroethanimidic acid)

3D-SDF for NP0153712 (n-{4-[(3s)-19-{[(2s,4s,5r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-9-methyl-4,14,21-trioxo-5-oxa-2-azapentacyclo[11.8.0.0²,⁶.0⁷,¹².0¹⁵,²⁰]henicosa-1(13),7,9,11,15,17,19-heptaen-3-yl]butyl}-2,2,2-trifluoroethanimidic acid)

PDB for NP0153712 (n-{4-[(3s)-19-{[(2s,4s,5r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-9-methyl-4,14,21-trioxo-5-oxa-2-azapentacyclo[11.8.0.0²,⁶.0⁷,¹².0¹⁵,²⁰]henicosa-1(13),7,9,11,15,17,19-heptaen-3-yl]butyl}-2,2,2-trifluoroethanimidic acid)

3D PDB for NP0153712 (n-{4-[(3s)-19-{[(2s,4s,5r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-9-methyl-4,14,21-trioxo-5-oxa-2-azapentacyclo[11.8.0.0²,⁶.0⁷,¹².0¹⁵,²⁰]henicosa-1(13),7,9,11,15,17,19-heptaen-3-yl]butyl}-2,2,2-trifluoroethanimidic acid)

SMILES for NP0153712 (n-{4-[(3s)-19-{[(2s,4s,5r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-9-methyl-4,14,21-trioxo-5-oxa-2-azapentacyclo[11.8.0.0²,⁶.0⁷,¹².0¹⁵,²⁰]henicosa-1(13),7,9,11,15,17,19-heptaen-3-yl]butyl}-2,2,2-trifluoroethanimidic acid)

INCHI for NP0153712 (n-{4-[(3s)-19-{[(2s,4s,5r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-9-methyl-4,14,21-trioxo-5-oxa-2-azapentacyclo[11.8.0.0²,⁶.0⁷,¹².0¹⁵,²⁰]henicosa-1(13),7,9,11,15,17,19-heptaen-3-yl]butyl}-2,2,2-trifluoroethanimidic acid)

Structure for NP0153712 (n-{4-[(3s)-19-{[(2s,4s,5r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-9-methyl-4,14,21-trioxo-5-oxa-2-azapentacyclo[11.8.0.0²,⁶.0⁷,¹².0¹⁵,²⁰]henicosa-1(13),7,9,11,15,17,19-heptaen-3-yl]butyl}-2,2,2-trifluoroethanimidic acid)

3D Structure for NP0153712 (n-{4-[(3s)-19-{[(2s,4s,5r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-9-methyl-4,14,21-trioxo-5-oxa-2-azapentacyclo[11.8.0.0²,⁶.0⁷,¹².0¹⁵,²⁰]henicosa-1(13),7,9,11,15,17,19-heptaen-3-yl]butyl}-2,2,2-trifluoroethanimidic acid)