Np mrd loader

Showing NP-Card for Hygrocin I (NP0332654)

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Record Information
Version2.0
Created at2024-03-15 15:46:14 UTC
Updated at2024-11-01 01:38:34 UTC
NP-MRD IDNP0332654
Natural Product DOIhttps://doi.org/10.57994/1914
Secondary Accession NumbersNone
Natural Product Identification
Common NameHygrocin I
DescriptionHygrocin I 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 I.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0332654 (Hygrocin I)


  Mrv2104 03152415462D          

 37 39  0  0  1  0            999 V2000
   -4.3870  -11.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7995  -10.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3870  -10.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5620  -10.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1495   -9.5238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3245   -9.5238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9120  -10.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9120   -8.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0870   -8.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6745   -8.0949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0870   -7.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6745   -6.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505   -8.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5630   -7.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880   -7.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8005   -6.6659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8005   -8.0949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5620   -8.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7995   -9.5238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6245  -10.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0370  -10.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7014   -9.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3145   -8.9326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9870   -9.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8575  -10.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0290   -9.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8136   -9.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4706  -10.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2990  -11.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9121  -12.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7406  -12.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6968  -11.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3099  -12.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8683  -11.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2552  -10.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4267   -9.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2113   -9.3872    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  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  5 18  1  6  0  0  0
  3 19  2  0  0  0  0
  2 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 21 25  2  0  0  0  0
 25 26  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
Download

3D MOL for NP0332654 (Hygrocin I)

Download
3D SDF for NP0332654 (Hygrocin I)

  Mrv2104 03152415462D          

 37 39  0  0  1  0            999 V2000
   -4.3870  -11.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7995  -10.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3870  -10.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5620  -10.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1495   -9.5238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3245   -9.5238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9120  -10.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9120   -8.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0870   -8.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6745   -8.0949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0870   -7.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6745   -6.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505   -8.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5630   -7.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880   -7.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8005   -6.6659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8005   -8.0949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5620   -8.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7995   -9.5238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6245  -10.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0370  -10.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7014   -9.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3145   -8.9326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9870   -9.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8575  -10.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0290   -9.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8136   -9.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4706  -10.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2990  -11.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9121  -12.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7406  -12.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6968  -11.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3099  -12.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8683  -11.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2552  -10.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4267   -9.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2113   -9.3872    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  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  5 18  1  6  0  0  0
  3 19  2  0  0  0  0
  2 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 21 25  2  0  0  0  0
 25 26  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332654

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](CCC(O)=O)\C=C\[C@@H](O)[C@@H](C)OC(=O)C(\C)=C/C1=C2C(NC1=O)=CC(=O)C1=CC(O)=C(C)C=C21

> <INCHI_IDENTIFIER>
InChI=1S/C28H31NO8/c1-5-17(7-9-25(33)34)6-8-22(30)16(4)37-28(36)15(3)11-20-26-19-10-14(2)23(31)12-18(19)24(32)13-21(26)29-27(20)35/h6,8,10-13,16-17,22,30-31H,5,7,9H2,1-4H3,(H,29,35)(H,33,34)/b8-6+,15-11-/t16-,17+,22-/m1/s1

> <INCHI_KEY>
DVSLHSBHCZIMIM-DYPGFDQZSA-N

> <FORMULA>
C28H31NO8

> <MOLECULAR_WEIGHT>
509.555

> <EXACT_MASS>
509.204966962

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
54.409017069395475

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,5E,7R,8R)-4-ethyl-7-hydroxy-8-{[(2Z)-3-{7-hydroxy-8-methyl-2,5-dioxo-2H,3H,5H-benzo[e]indol-1-yl}-2-methylprop-2-enoyl]oxy}non-5-enoic acid

> <JCHEM_LOGP>
3.1134380423333328

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.763904793033642

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.640993035625714

> <JCHEM_PKA_STRONGEST_BASIC>
-3.214108568976644

> <JCHEM_POLAR_SURFACE_AREA>
150.22999999999996

> <JCHEM_REFRACTIVITY>
139.71319999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0332654 (Hygrocin I)
Download
PDB for NP0332654 (Hygrocin I)
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      -8.189 -21.779   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.959 -20.445   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.189 -19.111   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -6.649 -19.111   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.879 -17.778   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.339 -17.778   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.569 -19.111   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.569 -16.444   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.029 -16.444   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.259 -15.110   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.029 -13.777   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.259 -12.443   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.281 -15.110   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.051 -13.777   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.591 -13.777   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.361 -12.443   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       3.361 -15.110   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.649 -16.444   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.959 -17.778   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -10.499 -20.445   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.269 -19.111   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.643 -17.705   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0     -11.787 -16.674   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0      -9.309 -16.935   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -12.801 -18.950   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -13.121 -17.444   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -14.585 -16.968   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -13.945 -19.981   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -13.625 -21.487   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -14.769 -22.518   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -14.449 -24.024   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -16.234 -22.042   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -17.378 -23.072   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -16.554 -20.536   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -15.410 -19.505   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -15.730 -17.999   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -17.195 -17.523   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   18                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    5                                                            
CONECT   19    3                                                            
CONECT   20    2   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   26                                                       
CONECT   24   22                                                            
CONECT   25   21   26   28                                                  
CONECT   26   25   23   27                                                  
CONECT   27   26   36                                                       
CONECT   28   25   29   35                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   28   36                                                  
CONECT   36   35   27   37                                                  
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   78    0
END

Download
3D PDB for NP0332654 (Hygrocin I)
Download
SMILES for NP0332654 (Hygrocin I)
CC[C@H](CCC(O)=O)\C=C\[C@@H](O)[C@@H](C)OC(=O)C(\C)=C/C1=C2C(NC1=O)=CC(=O)C1=CC(O)=C(C)C=C21
Download
INCHI for NP0332654 (Hygrocin I)
InChI=1S/C28H31NO8/c1-5-17(7-9-25(33)34)6-8-22(30)16(4)37-28(36)15(3)11-20-26-19-10-14(2)23(31)12-18(19)24(32)13-21(26)29-27(20)35/h6,8,10-13,16-17,22,30-31H,5,7,9H2,1-4H3,(H,29,35)(H,33,34)/b8-6+,15-11-/t16-,17+,22-/m1/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC28H31NO8
Average Mass509.5550 Da
Monoisotopic Mass509.20497 Da
IUPAC Name(4R,5E,7R,8R)-4-ethyl-7-hydroxy-8-{[(2Z)-3-{7-hydroxy-8-methyl-2,5-dioxo-2H,3H,5H-benzo[e]indol-1-yl}-2-methylprop-2-enoyl]oxy}non-5-enoic acid
Traditional Name(4R,5E,7R,8R)-4-ethyl-7-hydroxy-8-{[(2Z)-3-{7-hydroxy-8-methyl-2,5-dioxo-3H-benzo[e]indol-1-yl}-2-methylprop-2-enoyl]oxy}non-5-enoic acid
CAS Registry NumberNot Available
SMILES
CC[C@H](CCC(O)=O)\C=C\[C@@H](O)[C@@H](C)OC(=O)C(\C)=C/C1=C2C(NC1=O)=CC(=O)C1=CC(O)=C(C)C=C21
InChI Identifier
InChI=1S/C28H31NO8/c1-5-17(7-9-25(33)34)6-8-22(30)16(4)37-28(36)15(3)11-20-26-19-10-14(2)23(31)12-18(19)24(32)13-21(26)29-27(20)35/h6,8,10-13,16-17,22,30-31H,5,7,9H2,1-4H3,(H,29,35)(H,33,34)/b8-6+,15-11-/t16-,17+,22-/m1/s1
InChI KeyDVSLHSBHCZIMIM-DYPGFDQZSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
NOESY NMR[1H, 1H] NMR Spectrum (2D, 800 MHz, CD3OD, experimental)mmahm@dtu.dkTechnical university of DenmarkManar2024-03-20View Spectrum
1D_ NMR1H NMR Spectrum (1D, 800 MHz, CD3OD, experimental)mmahm@dtu.dkTechnical university of DenmarkManar2024-03-20View Spectrum
1D_ NMR13C NMR Spectrum (1D, 201 MHz, CD3OD, experimental)mmahm@dtu.dkTechnical university of DenmarkManar2024-03-20View Spectrum
H2BC NMR[1H, 13C] NMR Spectrum (2D, 800 MHz, CD3OD, experimental)mmahm@dtu.dkTechnical university of DenmarkManar2024-03-20View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 800 MHz, CD3OD, experimental)mmahm@dtu.dkTechnical university of DenmarkManar2024-03-20View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 800 MHz, CD3OD, experimental)mmahm@dtu.dkTechnical university of DenmarkManar2024-03-20View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 800 MHz, CD3OD, experimental)mmahm@dtu.dkTechnical university of DenmarkManar2024-03-20View Spectrum
1D_ NMR1H NMR Spectrum (1D, 800 MHz, CD3OD, experimental)mmahm@dtu.dkTechnical university of DenmarkManar2024-03-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
rapamycinicus
      Not Available
Chemical Taxonomy
DescriptionThis 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.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassNaphthalenes  
Sub ClassNot Available
Direct ParentNaphthalenes  
Alternative Parents
Substituents
  • Naphthalene
    • 

  • Monoterpenoid
    • 

  • Aromatic monoterpenoid
    • 

  • Indole or derivatives
    • 

  • Aryl ketone
    • 

  • Quinomethane
    • 

  • O-quinomethane
    • 

  • M-quinomethane
    • 

  • M-quinodimethane
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Cyclohexenone
    • 

  • Fatty acid ester
    • 

  • Fatty acyl
    • 

  • Alpha-branched alpha,beta-unsaturated-ketone
    • 

  • N-acyl-amine
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Vinylogous amide
    • 

  • Alpha,beta-unsaturated ketone
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Pyrroline
    • 

  • 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 FrameworkAromatic heteropolycyclic compounds
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
logP3.11ChemAxon
pKa (Strongest Acidic)4.64ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area150.23 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity139.71 m³·mol⁻¹ChemAxon
Polarizability54.41 ųChemAxon
Number of Rings3ChemAxon
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 ReferencesNot Available