NP-MRD: Showing NP-Card for 2-[(5-heptyl-7-hydroxy-4-oxochromen-2-yl)methyl]-4,6-dihydroxybenzoic acid (NP0185239)

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Record Information

Version

2.0

Created at

2022-09-04 00:35:29 UTC

Updated at

2022-09-04 00:35:30 UTC

NP-MRD ID

NP0185239

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(5-heptyl-7-hydroxy-4-oxochromen-2-yl)methyl]-4,6-dihydroxybenzoic acid

Description

CTK8I8128 belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. 2-[(5-heptyl-7-hydroxy-4-oxochromen-2-yl)methyl]-4,6-dihydroxybenzoic acid is found in Siphula ceratites. CTK8I8128 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004181502592D          

 31 33  0  0  0  0            999 V2000
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.4750    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
  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  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  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  8 19  1  0  0  0  0
 13 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END

     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
    6.4984    1.5214    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9827    0.1154    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9742   -0.9100    0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035   -1.2371   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0085   -0.1136   -0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664   -0.4589   -1.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191   -1.4794   -1.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468   -1.1700   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5542   -1.5920    1.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9125   -1.3020    2.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4028   -1.7760    3.6467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217   -0.5384    2.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6932   -0.0809    1.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7984    0.6604    1.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346    1.1362    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5618    1.9557    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7891    1.2021   -0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1715    1.1429   -1.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2561    0.4114   -2.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6060    0.3787   -3.3717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9812   -0.2732   -1.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6429   -0.2448    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4389   -0.9663    1.0680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5346    0.5060    0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2377    0.5476    2.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9655   -0.0788    2.8948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1955    1.2412    2.6475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6742    0.8341   -1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5258    0.0727   -1.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -0.1580   -2.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170   -0.3938   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5170    1.6932    0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1803    2.2371    0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5104    1.8890   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7606    0.1391    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6461   -0.1574   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4932   -0.6596    1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5503   -1.8584    0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631   -2.1279    0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4353   -1.6082   -1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6337    0.3344    0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6224    0.6770   -1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4824    0.5169   -2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3836   -0.8843   -2.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5738   -2.3656   -0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302   -1.9809   -2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419   -2.2049    1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0596   -1.2268    4.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7719   -0.2741    3.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7154    2.5773    0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4070    2.7172   -0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6133    1.6789   -2.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2366    1.0523   -3.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8382   -0.8472   -1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5580   -1.2043    1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2213    1.6891    3.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439    1.2454   -2.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 31  2  0
 31 29  1  0
 29 30  2  0
 29 28  1  0
 28 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 27  1  0
 25 26  2  0
 15 14  1  0
 31  8  1  0
 24 17  1  0
 14 13  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  9 47  1  0
 11 48  1  0
 12 49  1  0
 28 57  1  0
 16 50  1  0
 16 51  1  0
 18 52  1  0
 20 53  1  0
 21 54  1  0
 23 55  1  0
 27 56  1  0
M  END


  Mrv1533004181502592D          

 31 33  0  0  0  0            999 V2000
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.4750    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
  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  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  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  8 19  1  0  0  0  0
 13 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0185239

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC1=CC(O)=CC2=C1C(=O)C=C(CC1=CC(O)=CC(O)=C1C(O)=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C24H26O7/c1-2-3-4-5-6-7-14-8-17(26)12-21-22(14)20(28)13-18(31-21)10-15-9-16(25)11-19(27)23(15)24(29)30/h8-9,11-13,25-27H,2-7,10H2,1H3,(H,29,30)

> <INCHI_KEY>
LMGKTOJVNILBOX-UHFFFAOYSA-N

> <FORMULA>
C24H26O7

> <MOLECULAR_WEIGHT>
426.465

> <EXACT_MASS>
426.167853177

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
45.37824753533295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(5-heptyl-7-hydroxy-4-oxo-4H-chromen-2-yl)methyl]-4,6-dihydroxybenzoic acid

> <ALOGPS_LOGP>
5.43

> <JCHEM_LOGP>
6.1055999593333325

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.620314147868273

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8913409633493563

> <JCHEM_PKA_STRONGEST_BASIC>
-5.347486502082332

> <JCHEM_POLAR_SURFACE_AREA>
124.29

> <JCHEM_REFRACTIVITY>
117.57229999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(5-heptyl-7-hydroxy-4-oxochromen-2-yl)methyl]-4,6-dihydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.670   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.338   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.672   3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      18.672   4.620   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.005   0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      21.339   0.000   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      21.339  -1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      17.338  -2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      18.672   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.673  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.673  -3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.339  -6.160   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      20.005  -6.930   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      22.673  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.006  -6.160   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      25.340  -6.930   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      24.006  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      25.340  -3.850   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      25.340  -2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      26.674  -4.620   0.000  0.00  0.00           O+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   19                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17    8   13                                                  
CONECT   20   15   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   21   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

View in JSmol

Synonyms

Value	Source
2-[(5-Heptyl-7-hydroxy-4-oxo-4H-chromen-2-yl)methyl]-4,6-dihydroxybenzoate	Generator

Chemical Formula

C₂₄H₂₆O₇

Average Mass

426.4650 Da

Monoisotopic Mass

426.16785 Da

IUPAC Name

2-[(5-heptyl-7-hydroxy-4-oxo-4H-chromen-2-yl)methyl]-4,6-dihydroxybenzoic acid

Traditional Name

2-[(5-heptyl-7-hydroxy-4-oxochromen-2-yl)methyl]-4,6-dihydroxybenzoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCC1=CC(O)=CC2=C1C(=O)C=C(CC1=CC(O)=CC(O)=C1C(O)=O)O2

InChI Identifier

InChI=1S/C24H26O7/c1-2-3-4-5-6-7-14-8-17(26)12-21-22(14)20(28)13-18(31-21)10-15-9-16(25)11-19(27)23(15)24(29)30/h8-9,11-13,25-27H,2-7,10H2,1H3,(H,29,30)

InChI Key

LMGKTOJVNILBOX-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Siphula ceratites	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Chromones

Alternative Parents

Substituents

Dihydroxybenzoic acid
Chromone
Hydroxybenzoic acid
Salicylic acid or derivatives
Salicylic acid
Benzoic acid or derivatives
Benzoic acid
Resorcinol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Monocyclic benzene moiety
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
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	5.43	ALOGPS
logP	6.11	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	2.89	ChemAxon
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	117.57 m³·mol⁻¹	ChemAxon
Polarizability	45.38 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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

21676270

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(5-heptyl-7-hydroxy-4-oxochromen-2-yl)methyl]-4,6-dihydroxybenzoic acid (NP0185239)

MOL for NP0185239 (2-[(5-heptyl-7-hydroxy-4-oxochromen-2-yl)methyl]-4,6-dihydroxybenzoic acid)

3D MOL for NP0185239 (2-[(5-heptyl-7-hydroxy-4-oxochromen-2-yl)methyl]-4,6-dihydroxybenzoic acid)

3D SDF for NP0185239 (2-[(5-heptyl-7-hydroxy-4-oxochromen-2-yl)methyl]-4,6-dihydroxybenzoic acid)

3D-SDF for NP0185239 (2-[(5-heptyl-7-hydroxy-4-oxochromen-2-yl)methyl]-4,6-dihydroxybenzoic acid)

PDB for NP0185239 (2-[(5-heptyl-7-hydroxy-4-oxochromen-2-yl)methyl]-4,6-dihydroxybenzoic acid)

3D PDB for NP0185239 (2-[(5-heptyl-7-hydroxy-4-oxochromen-2-yl)methyl]-4,6-dihydroxybenzoic acid)

SMILES for NP0185239 (2-[(5-heptyl-7-hydroxy-4-oxochromen-2-yl)methyl]-4,6-dihydroxybenzoic acid)

INCHI for NP0185239 (2-[(5-heptyl-7-hydroxy-4-oxochromen-2-yl)methyl]-4,6-dihydroxybenzoic acid)

Structure for NP0185239 (2-[(5-heptyl-7-hydroxy-4-oxochromen-2-yl)methyl]-4,6-dihydroxybenzoic acid)

3D Structure for NP0185239 (2-[(5-heptyl-7-hydroxy-4-oxochromen-2-yl)methyl]-4,6-dihydroxybenzoic acid)