NP-MRD: Showing NP-Card for Compound 12b (NP0332594)

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Record Information

Version

2.0

Created at

2024-03-06 08:17:06 UTC

Updated at

2024-09-03 04:19:43 UTC

NP-MRD ID

NP0332594

Natural Product DOI

https://doi.org/10.57994/1854

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Compound 12b

Description

Compound 12b was first documented in 2022 (PMID: 36000168). Based on a literature review a significant number of articles have been published on Compound 12b (PMID: 39022355) (PMID: 38731613) (PMID: 38660526) (PMID: 38430971) (PMID: 38428537) (PMID: 38311010).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03202301272D          

 52 51  0  0  0  0            999 V2000
   11.9921   13.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9921   12.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7066   12.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7066   11.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4211   11.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4211   10.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8526    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2815    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9960    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7105    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4249    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8539    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5684    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2828    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7118    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4262    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1407    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8552    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5697    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2841    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9986    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7131    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4275    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1420    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8565    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5710    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2854    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9999    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7144    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4288    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1433    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8578    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.5723    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  4  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END


  Mrv2104 03202301272D          

 52 51  0  0  0  0            999 V2000
   11.9921   13.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9921   12.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7066   12.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7066   11.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4211   11.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4211   10.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8526    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2815    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9960    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7105    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4249    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8539    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5684    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2828    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7118    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4262    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1407    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8552    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5697    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2841    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9986    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7131    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4275    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1420    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8565    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5710    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2854    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9999    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7144    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4288    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1433    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8578    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.5723    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  4  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332594

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC=CCCC=CCCCCCCCCCCCCCCCCCCCCCCCCCC=CCCC=CCC

> <INCHI_IDENTIFIER>
InChI=1S/C52H98/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,13,15,28,30,36,38H,3-4,6,8-12,14,16-27,29,31-35,37,39-52H2,1-2H3

> <INCHI_KEY>
IIFQINAVCIPTLE-UHFFFAOYSA-N

> <FORMULA>
C52H98

> <MOLECULAR_WEIGHT>
723.356

> <EXACT_MASS>
722.766853156

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
150

> <JCHEM_AVERAGE_POLARIZABILITY>
106.9508510097186

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dopentaconta-3,7,34,38-tetraene

> <JCHEM_LOGP>
22.133609856

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
245.5206

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
dopentaconta-3,7,34,38-tetraene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-23         0                                  
HETATM    1  C   UNK     0      22.385  25.244   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.385  23.704   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.719  22.934   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.719  21.394   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.053  20.624   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.053  19.084   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.386  18.314   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.386  16.774   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.720  16.004   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.054  16.774   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.387  16.004   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.721  16.774   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.055  16.004   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.388  16.774   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.722  16.004   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      37.056  16.774   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      38.389  16.004   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      39.723  16.774   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      41.057  16.004   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      42.390  16.774   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      43.724  16.004   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      45.058  16.774   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      46.392  16.004   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      47.725  16.774   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      49.059  16.004   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      50.393  16.774   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      51.726  16.004   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      53.060  16.774   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      54.394  16.004   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      55.727  16.774   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      57.061  16.004   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      58.395  16.774   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      59.728  16.004   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      61.062  16.774   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      62.396  16.004   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      63.729  16.774   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      65.063  16.004   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      66.397  16.774   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      67.730  16.004   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      69.064  16.774   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      70.398  16.004   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      71.731  16.774   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      73.065  16.004   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      74.399  16.774   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      75.732  16.004   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      77.066  16.774   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      78.400  16.004   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      79.733  16.774   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      81.067  16.004   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      82.401  16.774   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      83.735  16.004   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      85.068  16.774   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
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   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₃₈O₁₀

Average Mass

594.6570 Da

Monoisotopic Mass

594.24650 Da

IUPAC Name

dopentaconta-3,7,34,38-tetraene

Traditional Name

dopentaconta-3,7,34,38-tetraene

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CO[C@@H](C2=CC(OC)=C(OC)C=C2)[C@]1([H])COC(C)=O)[C@H](OC(=O)[C@@H](OC)C1=CC=CC=C1)C1=CC=C(OC)C(OC)=C1

InChI Identifier

InChI=1S/C33H38O10/c1-20(34)41-18-24-25(19-42-30(24)22-12-14-26(36-2)28(16-22)38-4)31(23-13-15-27(37-3)29(17-23)39-5)43-33(35)32(40-6)21-10-8-7-9-11-21/h7-17,24-25,30-32H,18-19H2,1-6H3/t24-,25+,30+,31-,32+/m1/s1

InChI Key

GAAGPAPKKCIDKB-KGOWHPHGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	Not Available	Keio University	Haruhisa Kikuchi	2024-03-06	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)	Not Available	Keio University	Haruhisa Kikuchi	2024-03-06	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	22.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	45	ChemAxon
Refractivity	245.52 m³·mol⁻¹	ChemAxon
Polarizability	106.95 Å³	ChemAxon
Number of Rings	0	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

Kumar K, Sihag B, Patil MT, Singh R, Sakala IG, Honda-Okubo Y, Singh KN, Petrovsky N, Salunke DB: Design and Synthesis of Polyphenolic Imidazo[4,5-c]quinoline Derivatives to Modulate Toll Like Receptor-7 Agonistic Activity and Adjuvanticity. ACS Pharmacol Transl Sci. 2024 Jun 12;7(7):2063-2079. doi: 10.1021/acsptsci.4c00163. eCollection 2024 Jul 12. [PubMed:39022355 ]
Zhu XD, Corona A, Maloccu S, Tramontano E, Wang S, Pannecouque C, De Clercq E, Meng G, Chen FE: Structure-Based Design of Novel Thiazolone[3,2-a]pyrimidine Derivatives as Potent RNase H Inhibitors for HIV Therapy. Molecules. 2024 May 3;29(9):2120. doi: 10.3390/molecules29092120. [PubMed:38731613 ]
El Sayed D, El Rayes SM, Soliman HA, AlBalaa IE, Alturki MS, Al Khzem AH, Alsharif MA, Nafie MS: Synthesis of novel phthalazine-based derivatives with potent cytotoxicity against HCT-116 cells through apoptosis and VEGFR2 inhibition. RSC Adv. 2024 Apr 24;14(19):13027-13043. doi: 10.1039/d4ra02103g. eCollection 2024 Apr 22. [PubMed:38660526 ]
Fang S, Huang X, Cai F, Qiu G, Lin F, Cai X: Design, synthesis and molecular docking of novel D-ring substituted steroidal 4,5-dihydropyrazole thiazole derivatives that act as iNOS/COX-2 inhibitors with potent anti-inflammatory activity against LPS-induced RAW264.7 macrophage cells. J Steroid Biochem Mol Biol. 2024 Jun;240:106478. doi: 10.1016/j.jsbmb.2024.106478. Epub 2024 Feb 29. [PubMed:38430971 ]
Li Y, Hwang N, Snedeker A, Lemon SM, Noe D, Sun L, Clement JA, Zhou T, Tang L, Block T, Du Y: "PROTAC" modified dihydroquinolizinones (DHQs) that cause degradation of PAPD-5 and inhibition of hepatitis A virus and hepatitis B virus, in vitro. Bioorg Med Chem Lett. 2024 Apr 1;102:129680. doi: 10.1016/j.bmcl.2024.129680. Epub 2024 Feb 29. [PubMed:38428537 ]
Helsen C, Karypidou K, Thomas J, De Leger W, Nguyen T, Joniau S, Voet A, Dehaen W, Claessens F: Discovery of a novel androgen receptor antagonist, MEL-6, with stereoselective activity and optimization of its metabolic stability. J Steroid Biochem Mol Biol. 2024 May;239:106476. doi: 10.1016/j.jsbmb.2024.106476. Epub 2024 Feb 3. [PubMed:38311010 ]
Abdelhamed AM, Hassan RA, Kadry HH, Helwa AA: Novel pyrazolo[3,4-d]pyrimidine derivatives: design, synthesis, anticancer evaluation, VEGFR-2 inhibition, and antiangiogenic activity. RSC Med Chem. 2023 Nov 7;14(12):2640-2657. doi: 10.1039/d3md00476g. eCollection 2023 Dec 13. [PubMed:38107182 ]
Krishnamoorthy R, Anaikutti P: Iodine catalyzed synthesis of imidazo[1,2-a]pyrazine and imidazo[1,2-a]pyridine derivatives and their anticancer activity. RSC Adv. 2023 Dec 13;13(51):36439-36454. doi: 10.1039/d3ra07842f. eCollection 2023 Dec 8. [PubMed:38093732 ]
Salem ME, Abdullah AH, Ibrahim NS, Zaki MEA, Elwahy AHM, Abdelhamid IA: Novel Scaffolds Based on Bis-thiazole Connected to Quinoxaline or Thienothiophene through 2-Phenoxy-N-arylacetamide Groups as New Hybrid Molecules: Synthesis, Antibacterial Activity, and Molecular Docking Investigations. ACS Omega. 2023 Nov 10;8(46):44312-44327. doi: 10.1021/acsomega.3c07125. eCollection 2023 Nov 21. [PubMed:38027350 ]
Li Y, Liu S, Xu X, Xu J, Yang L, Hu L: Integrated molecular modeling and dynamics approaches revealed the mechanism of selective inhibition of HDAC6/8. J Biomol Struct Dyn. 2023 Oct 23:1-14. doi: 10.1080/07391102.2023.2272751. [PubMed:37870047 ]
Luo B, Zhao Y, Zhang J, Li W, Liu M, Yang M, Wei L, Liu Y, Wen B, Qu L: Design, Synthesis, and Antifungal Activities of Novel Pyrazole-4-carboxamide Derivatives Containing an Ether Group as Potential Succinate Dehydrogenase Inhibitors. J Agric Food Chem. 2023 Jun 21;71(24):9255-9265. doi: 10.1021/acs.jafc.3c00116. Epub 2023 Jun 7. [PubMed:37283465 ]
Dai R, Wei X, Li T, Lee J, Gao J, Chen Y, Su G, Zhao Y: Synthesis and Antitumor Activity of Panaxadiol Pyrazole and Isooxazole Derivatives. Chem Biodivers. 2023 Aug;20(8):e202300507. doi: 10.1002/cbdv.202300507. Epub 2023 Jul 7. [PubMed:37279052 ]
Lang JJ, Lv Y, Kobe B, Chen H, Tan Y, Chen L, Wang X, Mi P, Zheng X, Lin YW: Discovery of C-5 Pyrazole-Substituted Pyrrolopyridine Derivatives as Potent and Selective Inhibitors for Janus Kinase 1. J Med Chem. 2023 May 25;66(10):6725-6742. doi: 10.1021/acs.jmedchem.3c00050. Epub 2023 May 10. [PubMed:37163463 ]
Ren Y, Wang Y, Liu J, Liu T, Yuan L, Wu C, Yang Z, Chen J: X-ray Crystal Structure-Guided Discovery of Novel Indole Analogues as Colchicine-Binding Site Tubulin Inhibitors with Immune-Potentiating and Antitumor Effects against Melanoma. J Med Chem. 2023 May 25;66(10):6697-6714. doi: 10.1021/acs.jmedchem.3c00011. Epub 2023 May 5. [PubMed:37145846 ]
Guo R, Cui M, Li X, Wu M, Xu F, Zhang Y, Wang C, Feng P, Wang J, Huo S, Luo Z, Xing R, Gu J, Shi X, Liu Y, Wang L: Design, synthesis and biological evaluation of pyrrolopyrimidine derivatives as novel and selective positive modulator of the small conductance Ca(2+)-activated K(+) channels. Eur J Med Chem. 2023 Jun 5;254:115353. doi: 10.1016/j.ejmech.2023.115353. Epub 2023 Apr 8. [PubMed:37068385 ]
Sun X, Yu X, Zhao Y, Xing L, Na L, Chen Z, Xiao Z, Dai H, Yu J, Long S, Wang Q, Shi X, Guan Z, Lei M, Yang Z: Cyclic diguanylate analogues: Facile synthesis, STING binding mode and anti-tumor immunity delivered by cytidinyl/cationic lipid. Eur J Med Chem. 2023 Feb 5;247:115053. doi: 10.1016/j.ejmech.2022.115053. Epub 2022 Dec 26. [PubMed:36587419 ]
Gaber AA, Sobhy M, Turky A, Abdulwahab HG, Al-Karmalawy AA, Elhendawy MA, Radwan MM, Elkaeed EB, Ibrahim IM, Elzahabi HSA, Eissa IH: Discovery of new 1H-pyrazolo[3,4-d]pyrimidine derivatives as anticancer agents targeting EGFR(WT) and EGFR(T790M). J Enzyme Inhib Med Chem. 2022 Dec;37(1):2283-2303. doi: 10.1080/14756366.2022.2112575. [PubMed:36000168 ]
Wang Y, Qian S, Zhao F, Wang Y, Li J: Terazosin Analogs Targeting Pgk1 as Neuroprotective Agents: Design, Synthesis, and Evaluation. Front Chem. 2022 Jul 26;10:906974. doi: 10.3389/fchem.2022.906974. eCollection 2022. [PubMed:35958233 ]
Li D, Zhang L: Structure Prediction and Potential Inhibitors Docking of Enterovirus 2C Proteins. Front Microbiol. 2022 Apr 29;13:856574. doi: 10.3389/fmicb.2022.856574. eCollection 2022. [PubMed:35572704 ]
Mahnashi MH, El-Senduny FF, Alshahrani MA, Abou-Salim MA: Design, Synthesis, and Biological Evaluation of a Novel VEGFR-2 Inhibitor Based on a 1,2,5-Oxadiazole-2-Oxide Scaffold with MAPK Signaling Pathway Inhibition. Pharmaceuticals (Basel). 2022 Feb 18;15(2):246. doi: 10.3390/ph15020246. [PubMed:35215358 ]

Showing NP-Card for Compound 12b (NP0332594)

MOL for NP0332594 (Compound 12b)

3D MOL for NP0332594 (Compound 12b)

3D SDF for NP0332594 (Compound 12b)

3D-SDF for NP0332594 (Compound 12b)

PDB for NP0332594 (Compound 12b)

3D PDB for NP0332594 (Compound 12b)

SMILES for NP0332594 (Compound 12b)

INCHI for NP0332594 (Compound 12b)

Structure for NP0332594 (Compound 12b)

3D Structure for NP0332594 (Compound 12b)