NP-MRD: Showing NP-Card for Hericenone O (NP0333142)

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Record Information

Version

2.0

Created at

2024-05-11 10:24:11 UTC

Updated at

2024-09-03 04:21:18 UTC

NP-MRD ID

NP0333142

Natural Product DOI

https://doi.org/10.57994/2442

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hericenone O

Description

Hericenone O belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Hericenone O was first documented in 2023 (PMID: 36661112). Based on a literature review a small amount of articles have been published on Hericenone O.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01232313002D          

 43 43  0  0  0  0            999 V2000
   -4.7651    0.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2251    1.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4149    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8748    1.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5246    2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744    2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6358    2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758    3.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261    3.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362    3.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062    2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362    1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6864    1.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4966    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0366    2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7666    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3067    3.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0366    4.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5767    5.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3067    5.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444    3.4657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7946    0.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845    0.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347    0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647   -0.5880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1449    0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6850   -0.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4951   -0.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0352   -0.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7651   -1.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8453   -0.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3854   -1.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1955   -1.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7356   -1.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4656   -2.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5458   -1.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1154   -1.9912    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 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
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 26  2  0  0  0  0
  5 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
  3 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 38 43  2  0  0  0  0
M  END


  Mrv2104 01232313002D          

 43 43  0  0  0  0            999 V2000
   -4.7651    0.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2251    1.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4149    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8748    1.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5246    2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744    2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6358    2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758    3.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261    3.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362    3.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062    2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362    1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6864    1.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4966    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0366    2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7666    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3067    3.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0366    4.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5767    5.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3067    5.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444    3.4657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7946    0.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845    0.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347    0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647   -0.5880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1449    0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6850   -0.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4951   -0.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0352   -0.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7651   -1.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8453   -0.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3854   -1.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1955   -1.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7356   -1.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4656   -2.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5458   -1.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1154   -1.9912    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 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
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 26  2  0  0  0  0
  5 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
  3 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 38 43  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0333142

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC1=C(C=O)C(O)=C(CC\C(C)=C\C(=O)C=C(C)C)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-36(40)43-28-31-26-35(42-5)33(37(41)34(31)27-38)23-22-30(4)25-32(39)24-29(2)3/h10-11,13-14,24-27,41H,6-9,12,15-23,28H2,1-5H3/b11-10-,14-13-,30-25+

> <INCHI_KEY>
FNBCIIBHEFVMLH-QXZCPLQISA-N

> <FORMULA>
C37H54O6

> <MOLECULAR_WEIGHT>
594.833

> <EXACT_MASS>
594.392039459

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
72.52209584976488

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{4-[(3E)-3,7-dimethyl-5-oxoocta-3,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl (9Z,12Z)-octadeca-9,12-dienoate

> <JCHEM_LOGP>
11.122063566666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.525709619441475

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7782225707942443

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
181.56880000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(3E)-3,7-dimethyl-5-oxoocta-3,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl (9Z,12Z)-octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JAN-23         0                                  
HETATM    1  C   UNK     0      -8.895   1.231   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -7.887   2.395   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.375   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.366   3.268   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.854   2.977   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.846   4.141   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.326   5.014   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.187   4.723   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.195   5.887   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.707   5.596   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.715   6.760   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.228   6.469   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.732   5.014   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.723   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.228   2.395   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.740   2.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.748   3.268   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.260   2.977   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.268   4.141   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.764   5.596   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.772   6.760   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.268   8.215   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.277   9.380   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.772  10.835   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.830   6.469   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.350   1.522   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.838   1.231   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.334  -0.224   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.358   0.358   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.854  -1.098   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.870   0.649   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.879  -0.515   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.391  -0.224   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.399  -1.389   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.895  -2.844   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.911  -1.098   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -11.919  -2.262   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -13.432  -1.971   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -14.440  -3.135   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -13.936  -4.590   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -15.952  -2.844   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -11.415  -3.717   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   32                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   27                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   26                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26    8                                                            
CONECT   27    5   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30    3   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   38                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₄O₆

Average Mass

594.8330 Da

Monoisotopic Mass

594.39204 Da

IUPAC Name

{4-[(3E)-3,7-dimethyl-5-oxoocta-3,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl (9Z,12Z)-octadeca-9,12-dienoate

Traditional Name

{4-[(3E)-3,7-dimethyl-5-oxoocta-3,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl (9Z,12Z)-octadeca-9,12-dienoate

CAS Registry Number

Not Available

SMILES

CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC1=C(C=O)C(O)=C(CC\C(C)=C\C(=O)C=C(C)C)C(OC)=C1

InChI Identifier

InChI=1S/C37H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-36(40)43-28-31-26-35(42-5)33(37(41)34(31)27-38)23-22-30(4)25-32(39)24-29(2)3/h10-11,13-14,24-27,41H,6-9,12,15-23,28H2,1-5H3/b11-10-,14-13-,30-25+

InChI Key

FNBCIIBHEFVMLH-QXZCPLQISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400, CDCl₃, simulated)	Not Available	Not Available	Not Available	2024-05-11	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
erinaceus		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
Methoxyphenol
Benzyloxycarbonyl
Hydroxybenzaldehyde
Phenoxy compound
Methoxybenzene
Phenol ether
Benzoyl
Benzaldehyde
Anisole
1-hydroxy-4-unsubstituted benzenoid
Aryl-aldehyde
Phenol
Fatty acid ester
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	11.12	ChemAxon
pKa (Strongest Acidic)	8.53	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	181.57 m³·mol⁻¹	ChemAxon
Polarizability	72.52 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ruan Y, Han C, Wang D, Inoue Y, Amen Y, Othman A, Mittraphab Y, Nagata M, Shimizu K: New benzaldehyde derivatives from the fruiting bodies of Hericium erinaceus with cytotoxic activity. Nat Prod Res. 2023 Nov-Dec;37(24):4089-4098. doi: 10.1080/14786419.2023.2169687. Epub 2023 Jan 20. [PubMed:36661112 ]

Showing NP-Card for Hericenone O (NP0333142)

MOL for NP0333142 (Hericenone O)

3D MOL for NP0333142 (Hericenone O)

3D SDF for NP0333142 (Hericenone O)

3D-SDF for NP0333142 (Hericenone O)

PDB for NP0333142 (Hericenone O)

3D PDB for NP0333142 (Hericenone O)

SMILES for NP0333142 (Hericenone O)

INCHI for NP0333142 (Hericenone O)

Structure for NP0333142 (Hericenone O)

3D Structure for NP0333142 (Hericenone O)