Np mrd loader

Showing NP-Card for Niazicin A (NP0334935)

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Record Information
Version2.0
Created at2024-09-10 23:08:40 UTC
Updated at2024-09-10 23:08:40 UTC
NP-MRD IDNP0334935
Secondary Accession NumbersNone
Natural Product Identification
Common NameNiazicin A
DescriptionNiazicin A belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on Niazicin A.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334935 (Niazicin A)


  Mrv2104 05262301402D          

 52 54  0  0  0  0            999 V2000
   -4.6849    2.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6849    1.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9703    0.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570    1.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570    2.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9703    2.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9703   -0.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226    3.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5425    3.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226    4.4733    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7962    3.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7321   -0.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2884   -1.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0406   -2.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2364   -2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802   -1.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280   -0.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5994   -2.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3677   -0.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8733   -1.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9885   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0460    3.7133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4742    3.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466   -3.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2988   -4.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3526   -3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7962    2.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7962    1.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108    0.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241    1.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241    2.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108    2.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108    0.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585    3.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9386    3.2616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585    4.5559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6849    3.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7490   -0.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1926   -1.3247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405   -2.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447   -2.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8009   -1.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5530   -0.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8816   -2.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1134   -0.2934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078   -1.8631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4925   -3.0774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4350    3.7958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0068    3.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9344   -3.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823   -4.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1285   -3.5067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 23  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
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  9 11  1  0  0  0  0
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 29 33  1  0  0  0  0
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 31 32  2  0  0  0  0
 32 49  1  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 48  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 44  1  0  0  0  0
 41 42  1  0  0  0  0
 41 47  1  0  0  0  0
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 42 46  1  0  0  0  0
 43 45  1  0  0  0  0
 48 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
M  END
Download

3D MOL for NP0334935 (Niazicin A)

Download
3D SDF for NP0334935 (Niazicin A)

  Mrv2104 05262301402D          

 52 54  0  0  0  0            999 V2000
   -4.6849    2.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6849    1.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9703    0.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570    1.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570    2.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9703    2.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9703   -0.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226    3.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5425    3.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226    4.4733    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7962    3.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7321   -0.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2884   -1.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0406   -2.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2364   -2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802   -1.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280   -0.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5994   -2.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3677   -0.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8733   -1.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9885   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0460    3.7133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4742    3.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466   -3.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2988   -4.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3526   -3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7962    2.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7962    1.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108    0.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241    1.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241    2.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108    2.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108    0.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585    3.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9386    3.2616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585    4.5559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6849    3.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7490   -0.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1926   -1.3247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405   -2.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447   -2.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8009   -1.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5530   -0.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8816   -2.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1134   -0.2934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078   -1.8631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4925   -3.0774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4350    3.7958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0068    3.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9344   -3.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823   -4.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1285   -3.5067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 23  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 28  2  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 33  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 49  1  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 48  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 44  1  0  0  0  0
 41 42  1  0  0  0  0
 41 47  1  0  0  0  0
 42 43  1  0  0  0  0
 42 46  1  0  0  0  0
 43 45  1  0  0  0  0
 48 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0334935

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=S)NCC1=CC=C(OC2OC(C)C(OC(C)=O)C(O)C2O)C=C1.CO\C(S)=N/CC1=CC=C(OC2OC(C)C(OC(C)=O)C(O)C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/2C17H23NO7S/c2*1-9-15(24-10(2)19)13(20)14(21)16(23-9)25-12-6-4-11(5-7-12)8-18-17(26)22-3/h2*4-7,9,13-16,20-21H,8H2,1-3H3,(H,18,26)

> <INCHI_KEY>
IQMSLIJFKLWXRI-UHFFFAOYNA-N

> <FORMULA>
C34H46N2O14S2

> <MOLECULAR_WEIGHT>
770.86

> <EXACT_MASS>
770.239046517

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
39.090318485014905

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-6-(4-{[(E)-[methoxy(sulfanyl)methylidene]amino]methyl}phenoxy)-2-methyloxan-3-yl acetate; 4,5-dihydroxy-6-(4-{[(methoxymethanethioyl)amino]methyl}phenoxy)-2-methyloxan-3-yl acetate

> <JCHEM_LOGP>
1.343423537333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.260584244434176

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.762312907595499

> <JCHEM_PKA_STRONGEST_BASIC>
-3.691608175326508

> <JCHEM_POLAR_SURFACE_AREA>
106.48000000000002

> <JCHEM_REFRACTIVITY>
95.3228

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-6-(4-{[(E)-[methoxy(sulfanyl)methylidene]amino]methyl}phenoxy)-2-methyloxan-3-yl acetate; 4,5-dihydroxy-6-(4-{[(methoxymethanethioyl)amino]methyl}phenoxy)-2-methyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334935 (Niazicin A)
Download
PDB for NP0334935 (Niazicin A)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -8.745   3.840   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.745   2.297   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.411   1.527   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.080   2.297   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.080   3.840   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.411   4.608   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.411  -0.015   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.016   6.808   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.746   5.934   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0      -6.016   8.350   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0      -3.353   6.597   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.967  -1.491   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -8.005  -2.627   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -7.542  -4.094   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.041  -4.429   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.003  -3.298   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.466  -1.835   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.586  -5.230   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.420  -0.702   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -3.497  -3.632   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.579  -5.898   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      -7.553   6.931   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -8.352   5.613   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.620  -7.034   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.158  -8.504   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -8.125  -6.700   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.353   3.994   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.353   2.452   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.687   1.681   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.018   2.452   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.018   3.994   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.687   4.762   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.687   0.139   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.083   6.962   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.352   6.088   0.000  0.00  0.00           O+0
HETATM   36  S   UNK     0       6.083   8.504   0.000  0.00  0.00           S+0
HETATM   37  C   UNK     0       8.745   6.752   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.131  -1.337   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.093  -2.473   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.556  -3.940   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.057  -4.274   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.095  -3.143   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.632  -1.681   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.512  -5.076   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       7.678  -0.548   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       8.601  -3.478   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       6.519  -5.744   0.000  0.00  0.00           O+0
HETATM   48  N   UNK     0       4.545   7.085   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0       3.746   5.767   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.478  -6.880   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.940  -8.350   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       3.973  -6.546   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5   23                                                  
CONECT    7    3   12                                                       
CONECT    8    9   10   22                                                  
CONECT    9    8   11                                                       
CONECT   10    8                                                            
CONECT   11    9                                                            
CONECT   12    7   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17   20                                                  
CONECT   17   12   16   19                                                  
CONECT   18   14                                                            
CONECT   19   17                                                            
CONECT   20   16                                                            
CONECT   21   15   24                                                       
CONECT   22    8   23                                                       
CONECT   23    6   22                                                       
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   28   32                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   27   31   49                                                  
CONECT   33   29   38                                                       
CONECT   34   35   36   48                                                  
CONECT   35   34   37                                                       
CONECT   36   34                                                            
CONECT   37   35                                                            
CONECT   38   33   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   44                                                  
CONECT   41   40   42   47                                                  
CONECT   42   41   43   46                                                  
CONECT   43   38   42   45                                                  
CONECT   44   40                                                            
CONECT   45   43                                                            
CONECT   46   42                                                            
CONECT   47   41   50                                                       
CONECT   48   34   49                                                       
CONECT   49   32   48                                                       
CONECT   50   47   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

Download
3D PDB for NP0334935 (Niazicin A)
Download
SMILES for NP0334935 (Niazicin A)
COC(=S)NCC1=CC=C(OC2OC(C)C(OC(C)=O)C(O)C2O)C=C1.CO\C(S)=N/CC1=CC=C(OC2OC(C)C(OC(C)=O)C(O)C2O)C=C1
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INCHI for NP0334935 (Niazicin A)
InChI=1/2C17H23NO7S/c2*1-9-15(24-10(2)19)13(20)14(21)16(23-9)25-12-6-4-11(5-7-12)8-18-17(26)22-3/h2*4-7,9,13-16,20-21H,8H2,1-3H3,(H,18,26)
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View in JSmol
SynonymsNot Available
Chemical FormulaC34H46N2O14S2
Average Mass770.8600 Da
Monoisotopic Mass770.23905 Da
IUPAC Name4,5-dihydroxy-6-(4-{[(E)-[methoxy(sulfanyl)methylidene]amino]methyl}phenoxy)-2-methyloxan-3-yl acetate; 4,5-dihydroxy-6-(4-{[(methoxymethanethioyl)amino]methyl}phenoxy)-2-methyloxan-3-yl acetate
Traditional Name4,5-dihydroxy-6-(4-{[(E)-[methoxy(sulfanyl)methylidene]amino]methyl}phenoxy)-2-methyloxan-3-yl acetate; 4,5-dihydroxy-6-(4-{[(methoxymethanethioyl)amino]methyl}phenoxy)-2-methyloxan-3-yl acetate
CAS Registry NumberNot Available
SMILES
COC(=S)NCC1=CC=C(OC2OC(C)C(OC(C)=O)C(O)C2O)C=C1.CO\C(S)=N/CC1=CC=C(OC2OC(C)C(OC(C)=O)C(O)C2O)C=C1
InChI Identifier
InChI=1/2C17H23NO7S/c2*1-9-15(24-10(2)19)13(20)14(21)16(23-9)25-12-6-4-11(5-7-12)8-18-17(26)22-3/h2*4-7,9,13-16,20-21H,8H2,1-3H3,(H,18,26)
InChI KeyIQMSLIJFKLWXRI-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbohydrates and carbohydrate conjugates  
Direct ParentPhenolic glycosides  
Alternative Parents
Substituents
  • Phenolic glycoside
    • 

  • O-glycosyl compound
    • 

  • Phenoxy compound
    • 

  • Phenol ether
    • 

  • Monocyclic benzene moiety
    • 

  • Monosaccharide
    • 

  • Oxane
    • 

  • Benzenoid
    • 

  • Carboxylic acid ester
    • 

  • Secondary alcohol
    • 

  • Acetal
    • 

  • Carboximidic acid derivative
    • 

  • Carboxylic acid derivative
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Organic nitrogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Organosulfur compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Organopnictogen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.34ChemAxon
pKa (Strongest Acidic)8.76ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area106.48 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity95.32 m³·mol⁻¹ChemAxon
Polarizability39.09 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References