NP-MRD: Showing NP-Card for Hygrocin X (NP0332656)

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Record Information

Version

2.0

Created at

2024-03-15 15:46:56 UTC

Updated at

2024-11-01 01:38:36 UTC

NP-MRD ID

NP0332656

Natural Product DOI

https://doi.org/10.57994/1916

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hygrocin X

Description

Hygrocin X belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Based on a literature review very few articles have been published on Hygrocin X.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03152415462D          

 38 40  0  0  1  0            999 V2000
   -2.9559  -10.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7809  -10.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1934   -9.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7809   -9.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1934   -8.3961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0184   -8.3961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4309   -9.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4309   -7.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7809   -7.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559   -7.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5434   -6.9672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9559   -6.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5434   -5.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7184   -6.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059   -6.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4809   -6.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684   -5.5383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684   -6.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0184   -9.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1934  -11.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0184  -11.2540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5033  -11.9215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2879  -11.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9010  -12.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6963  -12.0930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3318  -12.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5472  -12.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3756  -13.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5910  -14.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9887  -14.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8172  -15.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7733  -14.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9449  -13.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7295  -13.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3426  -13.5776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5033  -10.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2879  -10.8415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5033   -9.7616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  3 19  2  0  0  0  0
  2 20  2  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  1  6  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  2  0  0  0  0
 21 36  1  0  0  0  0
 36 37  1  0  0  0  0
 23 37  1  0  0  0  0
 36 38  2  0  0  0  0
M  END


  Mrv2104 03152415462D          

 38 40  0  0  1  0            999 V2000
   -2.9559  -10.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7809  -10.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1934   -9.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7809   -9.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1934   -8.3961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0184   -8.3961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4309   -9.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4309   -7.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7809   -7.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559   -7.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5434   -6.9672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9559   -6.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5434   -5.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7184   -6.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059   -6.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4809   -6.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684   -5.5383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684   -6.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0184   -9.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1934  -11.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0184  -11.2540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5033  -11.9215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2879  -11.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9010  -12.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6963  -12.0930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3318  -12.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5472  -12.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3756  -13.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5910  -14.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9887  -14.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8172  -15.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7733  -14.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9449  -13.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7295  -13.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3426  -13.5776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5033  -10.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2879  -10.8415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5033   -9.7616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  3 19  2  0  0  0  0
  2 20  2  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  1  6  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  2  0  0  0  0
 21 36  1  0  0  0  0
 36 37  1  0  0  0  0
 23 37  1  0  0  0  0
 36 38  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332656

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](CCC(O)=O)\C=C\[C@@H](OC(=O)C(\C)=C/[C@H]1C(=O)NC2=CC(=O)C3=CC(O)=C(C)C=C3[C@]12O)[C@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C28H33NO9/c1-5-17(7-9-25(33)34)6-8-23(16(4)30)38-27(36)15(3)11-20-26(35)29-24-13-22(32)18-12-21(31)14(2)10-19(18)28(20,24)37/h6,8,10-13,16-17,20,23,30-31,37H,5,7,9H2,1-4H3,(H,29,35)(H,33,34)/b8-6+,15-11-/t16-,17-,20-,23+,28-/m0/s1

> <INCHI_KEY>
BZEYDNUYTYDEOQ-VLWPWRGHSA-N

> <FORMULA>
C28H33NO9

> <MOLECULAR_WEIGHT>
527.57

> <EXACT_MASS>
527.215531647

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
54.28130035419296

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,5E,7R,8S)-7-{[(2Z)-3-[(1R,9bR)-7,9b-dihydroxy-8-methyl-2,5-dioxo-1H,2H,3H,5H,9bH-benzo[e]indol-1-yl]-2-methylprop-2-enoyl]oxy}-4-ethyl-8-hydroxynon-5-enoic acid

> <JCHEM_LOGP>
2.320489987999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.201486842705203

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.432293340873686

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0492176968723994

> <JCHEM_POLAR_SURFACE_AREA>
170.45999999999998

> <JCHEM_REFRACTIVITY>
140.32399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5E,7R,8S)-7-{[(2Z)-3-[(1R,9bR)-7,9b-dihydroxy-8-methyl-2,5-dioxo-1H,3H-benzo[e]indol-1-yl]-2-methylprop-2-enoyl]oxy}-4-ethyl-8-hydroxynon-5-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAR-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAR-24         0                                  
HETATM    1  C   UNK     0      -5.518 -19.674   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.058 -19.674   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.828 -18.340   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -7.058 -17.006   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -7.828 -15.673   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.368 -15.673   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -10.138 -17.006   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -10.138 -14.339   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.058 -14.339   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.518 -14.339   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.748 -13.005   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.518 -11.672   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.748 -10.338   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.208 -13.005   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.438 -11.672   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.898 -11.672   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.128 -10.338   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -0.128 -13.005   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -9.368 -18.340   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -7.828 -21.008   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.368 -21.008   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.273 -22.253   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -11.737 -21.778   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.882 -22.808   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -8.766 -22.574   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -9.953 -23.760   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.488 -24.236   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.168 -25.742   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.703 -26.218   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.312 -26.772   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -8.992 -28.279   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -10.777 -26.297   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -11.097 -24.790   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -12.562 -24.314   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -13.706 -25.345   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -10.273 -19.762   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0     -11.737 -20.238   0.000  0.00  0.00           N+0
HETATM   38  O   UNK     0     -10.273 -18.222   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4   19                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    3                                                            
CONECT   20    2   21                                                       
CONECT   21   20   22   36                                                  
CONECT   22   21   23   25   26                                             
CONECT   23   22   24   37                                                  
CONECT   24   23   34                                                       
CONECT   25   22                                                            
CONECT   26   22   27   33                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   26   34                                                  
CONECT   34   33   24   35                                                  
CONECT   35   34                                                            
CONECT   36   21   37   38                                                  
CONECT   37   36   23                                                       
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₃NO₉

Average Mass

527.5700 Da

Monoisotopic Mass

527.21553 Da

IUPAC Name

(4R,5E,7R,8S)-7-{[(2Z)-3-[(1R,9bR)-7,9b-dihydroxy-8-methyl-2,5-dioxo-1H,2H,3H,5H,9bH-benzo[e]indol-1-yl]-2-methylprop-2-enoyl]oxy}-4-ethyl-8-hydroxynon-5-enoic acid

Traditional Name

(4R,5E,7R,8S)-7-{[(2Z)-3-[(1R,9bR)-7,9b-dihydroxy-8-methyl-2,5-dioxo-1H,3H-benzo[e]indol-1-yl]-2-methylprop-2-enoyl]oxy}-4-ethyl-8-hydroxynon-5-enoic acid

CAS Registry Number

Not Available

SMILES

CC[C@H](CCC(O)=O)\C=C\[C@@H](OC(=O)C(\C)=C/[C@H]1C(=O)NC2=CC(=O)C3=CC(O)=C(C)C=C3[C@]12O)[C@H](C)O

InChI Identifier

InChI=1S/C28H33NO9/c1-5-17(7-9-25(33)34)6-8-23(16(4)30)38-27(36)15(3)11-20-26(35)29-24-13-22(32)18-12-21(31)14(2)10-19(18)28(20,24)37/h6,8,10-13,16-17,20,23,30-31,37H,5,7,9H2,1-4H3,(H,29,35)(H,33,34)/b8-6+,15-11-/t16-,17-,20-,23+,28-/m0/s1

InChI Key

BZEYDNUYTYDEOQ-VLWPWRGHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 800 MHz, CD3OD, experimental)	mmahm@dtu.dk	Technical university of Denmark	Manar	2024-03-20	View Spectrum
1D_ NMR	¹³C NMR Spectrum (1D, 201 MHz, CD3OD, experimental)	mmahm@dtu.dk	Technical university of Denmark	Manar	2024-03-20	View Spectrum
H2BC NMR	[¹H, ¹³C] NMR Spectrum (2D, 800 MHz, CD3OD, experimental)	mmahm@dtu.dk	Technical university of Denmark	Manar	2024-03-20	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 800 MHz, CD3OD, experimental)	mmahm@dtu.dk	Technical university of Denmark	Manar	2024-03-20	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 800 MHz, CD3OD, experimental)	mmahm@dtu.dk	Technical university of Denmark	Manar	2024-03-20	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 800 MHz, CD3OD, experimental)	mmahm@dtu.dk	Technical university of Denmark	Manar	2024-03-20	View Spectrum
1D_ NMR	¹H NMR Spectrum (1D, 800 MHz, CD3OD, experimental)	mmahm@dtu.dk	Technical university of Denmark	Manar	2024-03-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces rapamycinicus		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Naphthalene
Monoterpenoid
Aromatic monoterpenoid
Dihydroindole
Indole or derivatives
Aryl ketone
Quinomethane
O-quinomethane
M-quinomethane
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Fatty acid ester
Fatty acyl
Alpha-branched alpha,beta-unsaturated-ketone
2-pyrrolidone
Pyrrolidone
N-acyl-amine
Fatty amide
Dicarboxylic acid or derivatives
Vinylogous amide
Alpha,beta-unsaturated ketone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Pyrrolidine
Enone
Acryloyl-group
Secondary alcohol
Lactam
Ketone
Carboxylic acid ester
Carboxamide group
Azacycle
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
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	2.32	ChemAxon
pKa (Strongest Acidic)	4.43	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	170.46 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	140.32 m³·mol⁻¹	ChemAxon
Polarizability	54.28 Å³	ChemAxon
Number of Rings	3	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Hygrocin X (NP0332656)

MOL for NP0332656 (Hygrocin X)

3D MOL for NP0332656 (Hygrocin X)

3D SDF for NP0332656 (Hygrocin X)

3D-SDF for NP0332656 (Hygrocin X)

PDB for NP0332656 (Hygrocin X)

3D PDB for NP0332656 (Hygrocin X)

SMILES for NP0332656 (Hygrocin X)

INCHI for NP0332656 (Hygrocin X)

Structure for NP0332656 (Hygrocin X)

3D Structure for NP0332656 (Hygrocin X)