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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:02:49 UTC

Update Date

2021-09-26 23:01:17 UTC

HMDB ID

HMDB0250074

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2H-1-Benzopyran-7-ol, 3-(4-methoxyphenyl)-4-((4-(2-(1-piperidinyl)ethoxy)phenyl)methyl)-

Description

3-(4-methoxyphenyl)-4-({4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-2H-chromen-7-ol belongs to the class of organic compounds known as 4'-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C4' atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one. Based on a literature review very few articles have been published on 3-(4-methoxyphenyl)-4-({4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-2H-chromen-7-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2h-1-benzopyran-7-ol, 3-(4-methoxyphenyl)-4-((4-(2-(1-piperidinyl)ethoxy)phenyl)methyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2H-1-Benzopyran-7-ol, 3-(4-methoxyphenyl)-4-((4-(2-(1-piperidinyl)ethoxy)phenyl)methyl)- is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112109032D          

 35 39  0  0  0  0            999 V2000
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M  END

HMDB0250074
     RDKit          3D
2H-1-Benzopyran-7-ol, 3-(4-methoxyphenyl)-4-((4-(2-(1-piperidinyl)ethoxy)phen...
 68 72  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112109032D          

 35 39  0  0  0  0            999 V2000
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 21 26  1  0  0  0  0
 24 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
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250074

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C1=C(CC2=CC=C(OCCN3CCCCC3)C=C2)C2=C(OC1)C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C30H33NO4/c1-33-25-12-7-23(8-13-25)29-21-35-30-20-24(32)9-14-27(30)28(29)19-22-5-10-26(11-6-22)34-18-17-31-15-3-2-4-16-31/h5-14,20,32H,2-4,15-19,21H2,1H3

> <INCHI_KEY>
ZUDXUNPSRMREOJ-UHFFFAOYSA-N

> <FORMULA>
C30H33NO4

> <MOLECULAR_WEIGHT>
471.597

> <EXACT_MASS>
471.240958547

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
53.37145524566978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(4-methoxyphenyl)-4-({4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-2H-chromen-7-ol

> <ALOGPS_LOGP>
5.83

> <JCHEM_LOGP>
5.272243470590954

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.212120217510687

> <JCHEM_PKA_STRONGEST_BASIC>
8.605781334887164

> <JCHEM_POLAR_SURFACE_AREA>
51.160000000000004

> <JCHEM_REFRACTIVITY>
139.81779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-methoxyphenyl)-4-({4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-2H-chromen-7-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250074
     RDKit          3D
2H-1-Benzopyran-7-ol, 3-(4-methoxyphenyl)-4-((4-(2-(1-piperidinyl)ethoxy)phen...
 68 72  0  0  0  0  0  0  0  0999 V2000
    6.4973   -5.2554    2.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2674   -4.5804    2.5510 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0632   -3.3030    2.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569   -2.6372    1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397   -1.3832    0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6236   -0.7225    0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4346    0.6291    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338    0.9891   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196    0.0255   -0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345    0.3428   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803    0.8672    0.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364    1.0841    1.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6986    0.7863    0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9399    1.0501    0.8267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2041    0.8982    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6714   -0.4819    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0209   -0.5612   -0.4877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0392   -0.2027    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3614   -0.0004   -0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4702   -0.8925   -1.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7749   -2.1922   -1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3005   -1.9390   -0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3418    0.2589   -0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137    0.0428   -1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618    2.3634   -0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3663    2.8395   -1.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3122    4.1414   -2.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2763    5.0502   -1.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2053    6.3651   -2.1664 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2856    4.6162   -0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200    3.3163   -0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3290    2.8870    0.3741 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4989    1.6012    0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451   -1.3824    1.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559   -2.6634    2.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6191   -5.6576    1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3719   -4.6391    2.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5234   -6.1323    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0047   -3.1691    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138   -0.8679    0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102   -0.0232   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153   -1.0324   -0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974    1.1094    1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8709    1.5052    2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9040    1.3105    1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3779    1.5580   -0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6199   -1.1427    0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0290   -0.9801   -0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2138   -1.0378    1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8276    0.7477    0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3931    1.0705   -0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1831   -0.1529    0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5577   -1.0675   -1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0359   -0.4007   -2.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9657   -2.9717   -1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1678   -2.5573   -0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9156   -2.6335   -0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8184   -2.1418   -1.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1330    0.0242   -1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377   -0.3733   -2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982    2.1840   -1.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4946    4.4692   -2.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9306    7.0148   -1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0650    5.3277   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4899    1.1475    0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5056    1.6551    1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641   -0.9482    1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0377   -3.1516    2.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 13 23  1  0
 23 24  2  0
  8 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
  6 34  1  0
 34 35  2  0
 35  3  1  0
 33  7  1  0
 24 10  1  0
 31 25  1  0
 22 17  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  5 40  1  0
  9 41  1  0
  9 42  1  0
 11 43  1  0
 12 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 26 61  1  0
 27 62  1  0
 29 63  1  0
 30 64  1  0
 33 65  1  0
 33 66  1  0
 34 67  1  0
 35 68  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       8.002  -9.240   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   19                                                  
CONECT   10    9   11   20                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14                                                            
CONECT   18   12   19                                                       
CONECT   19   18    9                                                       
CONECT   20   10   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   24   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0250074
HETATM    1  C1  UNL     1       6.497  -5.255   2.404  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.267  -4.580   2.551  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.063  -3.303   2.022  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.057  -2.637   1.330  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.840  -1.383   0.815  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.624  -0.723   0.961  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.435   0.629   0.433  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.434   0.989  -0.346  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.420   0.025  -0.745  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.034   0.343  -0.313  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.680   0.867   0.900  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.636   1.084   1.236  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.699   0.786   0.369  1.00  0.00           C  
HETATM   14  O2  UNL     1      -2.940   1.050   0.827  1.00  0.00           O  
HETATM   15  C13 UNL     1      -4.204   0.898   0.332  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.671  -0.482   0.037  1.00  0.00           C  
HETATM   17  N1  UNL     1      -6.021  -0.561  -0.488  1.00  0.00           N  
HETATM   18  C15 UNL     1      -7.039  -0.203   0.466  1.00  0.00           C  
HETATM   19  C16 UNL     1      -8.361  -0.000  -0.244  1.00  0.00           C  
HETATM   20  C17 UNL     1      -8.470  -0.893  -1.444  1.00  0.00           C  
HETATM   21  C18 UNL     1      -7.775  -2.192  -1.099  1.00  0.00           C  
HETATM   22  C19 UNL     1      -6.301  -1.939  -0.925  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.342   0.259  -0.852  1.00  0.00           C  
HETATM   24  C21 UNL     1      -0.014   0.043  -1.185  1.00  0.00           C  
HETATM   25  C22 UNL     1       3.362   2.363  -0.807  1.00  0.00           C  
HETATM   26  C23 UNL     1       2.366   2.839  -1.638  1.00  0.00           C  
HETATM   27  C24 UNL     1       2.312   4.141  -2.082  1.00  0.00           C  
HETATM   28  C25 UNL     1       3.276   5.050  -1.706  1.00  0.00           C  
HETATM   29  O3  UNL     1       3.205   6.365  -2.166  1.00  0.00           O  
HETATM   30  C26 UNL     1       4.286   4.616  -0.880  1.00  0.00           C  
HETATM   31  C27 UNL     1       4.320   3.316  -0.450  1.00  0.00           C  
HETATM   32  O4  UNL     1       5.329   2.887   0.374  1.00  0.00           O  
HETATM   33  C28 UNL     1       5.499   1.601   0.864  1.00  0.00           C  
HETATM   34  C29 UNL     1       3.645  -1.382   1.646  1.00  0.00           C  
HETATM   35  C30 UNL     1       3.856  -2.663   2.175  1.00  0.00           C  
HETATM   36  H1  UNL     1       6.619  -5.658   1.359  1.00  0.00           H  
HETATM   37  H2  UNL     1       7.372  -4.639   2.671  1.00  0.00           H  
HETATM   38  H3  UNL     1       6.523  -6.132   3.104  1.00  0.00           H  
HETATM   39  H4  UNL     1       7.005  -3.169   1.224  1.00  0.00           H  
HETATM   40  H5  UNL     1       6.614  -0.868   0.277  1.00  0.00           H  
HETATM   41  H6  UNL     1       2.410  -0.023  -1.907  1.00  0.00           H  
HETATM   42  H7  UNL     1       2.615  -1.032  -0.496  1.00  0.00           H  
HETATM   43  H8  UNL     1       1.497   1.109   1.592  1.00  0.00           H  
HETATM   44  H9  UNL     1      -0.871   1.505   2.218  1.00  0.00           H  
HETATM   45  H10 UNL     1      -4.904   1.311   1.123  1.00  0.00           H  
HETATM   46  H11 UNL     1      -4.378   1.558  -0.573  1.00  0.00           H  
HETATM   47  H12 UNL     1      -4.620  -1.143   0.947  1.00  0.00           H  
HETATM   48  H13 UNL     1      -4.029  -0.980  -0.703  1.00  0.00           H  
HETATM   49  H14 UNL     1      -7.214  -1.038   1.209  1.00  0.00           H  
HETATM   50  H15 UNL     1      -6.828   0.748   0.998  1.00  0.00           H  
HETATM   51  H16 UNL     1      -8.393   1.070  -0.564  1.00  0.00           H  
HETATM   52  H17 UNL     1      -9.183  -0.153   0.486  1.00  0.00           H  
HETATM   53  H18 UNL     1      -9.558  -1.068  -1.629  1.00  0.00           H  
HETATM   54  H19 UNL     1      -8.036  -0.401  -2.322  1.00  0.00           H  
HETATM   55  H20 UNL     1      -7.966  -2.972  -1.868  1.00  0.00           H  
HETATM   56  H21 UNL     1      -8.168  -2.557  -0.124  1.00  0.00           H  
HETATM   57  H22 UNL     1      -5.916  -2.634  -0.137  1.00  0.00           H  
HETATM   58  H23 UNL     1      -5.818  -2.142  -1.909  1.00  0.00           H  
HETATM   59  H24 UNL     1      -2.133   0.024  -1.555  1.00  0.00           H  
HETATM   60  H25 UNL     1       0.238  -0.373  -2.153  1.00  0.00           H  
HETATM   61  H26 UNL     1       1.598   2.184  -1.967  1.00  0.00           H  
HETATM   62  H27 UNL     1       1.495   4.469  -2.744  1.00  0.00           H  
HETATM   63  H28 UNL     1       3.931   7.015  -1.874  1.00  0.00           H  
HETATM   64  H29 UNL     1       5.065   5.328  -0.568  1.00  0.00           H  
HETATM   65  H30 UNL     1       6.490   1.147   0.567  1.00  0.00           H  
HETATM   66  H31 UNL     1       5.506   1.655   1.990  1.00  0.00           H  
HETATM   67  H32 UNL     1       2.664  -0.948   1.830  1.00  0.00           H  
HETATM   68  H33 UNL     1       3.038  -3.152   2.718  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3
CONECT    3    4    4   35
CONECT    4    5   39
CONECT    5    6    6   40
CONECT    6    7   34
CONECT    7    8    8   33
CONECT    8    9   25
CONECT    9   10   41   42
CONECT   10   11   11   24
CONECT   11   12   43
CONECT   12   13   13   44
CONECT   13   14   23
CONECT   14   15
CONECT   15   16   45   46
CONECT   16   17   47   48
CONECT   17   18   22
CONECT   18   19   49   50
CONECT   19   20   51   52
CONECT   20   21   53   54
CONECT   21   22   55   56
CONECT   22   57   58
CONECT   23   24   24   59
CONECT   24   60
CONECT   25   26   26   31
CONECT   26   27   61
CONECT   27   28   28   62
CONECT   28   29   30
CONECT   29   63
CONECT   30   31   31   64
CONECT   31   32
CONECT   32   33
CONECT   33   65   66
CONECT   34   35   35   67
CONECT   35   68
END

HMDB0250074
     RDKit          3D
2H-1-Benzopyran-7-ol, 3-(4-methoxyphenyl)-4-((4-(2-(1-piperidinyl)ethoxy)phen...
 68 72  0  0  0  0  0  0  0  0999 V2000
    6.4973   -5.2554    2.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2674   -4.5804    2.5510 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0632   -3.3030    2.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569   -2.6372    1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397   -1.3832    0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6236   -0.7225    0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4346    0.6291    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338    0.9891   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196    0.0255   -0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345    0.3428   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803    0.8672    0.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364    1.0841    1.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6986    0.7863    0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9399    1.0501    0.8267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2041    0.8982    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6714   -0.4819    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0209   -0.5612   -0.4877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0392   -0.2027    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3614   -0.0004   -0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4702   -0.8925   -1.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7749   -2.1922   -1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3005   -1.9390   -0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3418    0.2589   -0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137    0.0428   -1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618    2.3634   -0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3663    2.8395   -1.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3122    4.1414   -2.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2763    5.0502   -1.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2053    6.3651   -2.1664 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2856    4.6162   -0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200    3.3163   -0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3290    2.8870    0.3741 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4989    1.6012    0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451   -1.3824    1.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559   -2.6634    2.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6191   -5.6576    1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3719   -4.6391    2.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5234   -6.1323    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0047   -3.1691    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138   -0.8679    0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102   -0.0232   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153   -1.0324   -0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974    1.1094    1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8709    1.5052    2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9040    1.3105    1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3779    1.5580   -0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6199   -1.1427    0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0290   -0.9801   -0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2138   -1.0378    1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8276    0.7477    0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3931    1.0705   -0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1831   -0.1529    0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5577   -1.0675   -1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0359   -0.4007   -2.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9657   -2.9717   -1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1678   -2.5573   -0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9156   -2.6335   -0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8184   -2.1418   -1.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1330    0.0242   -1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377   -0.3733   -2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982    2.1840   -1.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4946    4.4692   -2.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9306    7.0148   -1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0650    5.3277   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4899    1.1475    0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5056    1.6551    1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641   -0.9482    1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0377   -3.1516    2.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(4-Methoxy)phenyl-4-((4-(2-(1-piperidinyl)ethoxy)phenyl)methyl)-2H-1-benzopyran-7-ol	MeSH

Chemical Formula

C₃₀H₃₃NO₄

Average Molecular Weight

471.597

Monoisotopic Molecular Weight

471.240958547

IUPAC Name

3-(4-methoxyphenyl)-4-({4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-2H-chromen-7-ol

Traditional Name

3-(4-methoxyphenyl)-4-({4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-2H-chromen-7-ol

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1=C(CC2=CC=C(OCCN3CCCCC3)C=C2)C2=C(OC1)C=C(O)C=C2

InChI Identifier

InChI=1S/C30H33NO4/c1-33-25-12-7-23(8-13-25)29-21-35-30-20-24(32)9-14-27(30)28(29)19-22-5-10-26(11-6-22)34-18-17-31-15-3-2-4-16-31/h5-14,20,32H,2-4,15-19,21H2,1H3

InChI Key

ZUDXUNPSRMREOJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4'-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C4' atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

O-methylated isoflavonoids

Direct Parent

4'-O-methylated isoflavonoids

Alternative Parents

Substituents

4p-methoxyisoflavonoid
Hydroxyisoflavonoid
Isoflav-3-ene skeleton
1-benzopyran
Benzopyran
Phenol ether
Phenoxy compound
Methoxybenzene
Anisole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Piperidine
Monocyclic benzene moiety
Tertiary aliphatic amine
Tertiary amine
Oxacycle
Azacycle
Ether
Organoheterocyclic compound
Organic oxygen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.83	ALOGPS
logP	5.27	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	9.21	ChemAxon
pKa (Strongest Basic)	8.61	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	51.16 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	139.82 m³·mol⁻¹	ChemAxon
Polarizability	53.37 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	216.335	30932474
DeepCCS	[M-H]-	213.977	30932474
DeepCCS	[M-2H]-	247.106	30932474
DeepCCS	[M+Na]+	222.429	30932474
AllCCS	[M+H]+	218.8	32859911
AllCCS	[M+H-H2O]+	216.7	32859911
AllCCS	[M+NH4]+	220.6	32859911
AllCCS	[M+Na]+	221.2	32859911
AllCCS	[M-H]-	212.8	32859911
AllCCS	[M+Na-2H]-	213.6	32859911
AllCCS	[M+HCOO]-	214.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2H-1-Benzopyran-7-ol, 3-(4-methoxyphenyl)-4-((4-(2-(1-piperidinyl)ethoxy)phenyl)methyl)-	COC1=CC=C(C=C1)C1=C(CC2=CC=C(OCCN3CCCCC3)C=C2)C2=C(OC1)C=C(O)C=C2	5141.6	Standard polar	33892256
2H-1-Benzopyran-7-ol, 3-(4-methoxyphenyl)-4-((4-(2-(1-piperidinyl)ethoxy)phenyl)methyl)-	COC1=CC=C(C=C1)C1=C(CC2=CC=C(OCCN3CCCCC3)C=C2)C2=C(OC1)C=C(O)C=C2	3881.1	Standard non polar	33892256
2H-1-Benzopyran-7-ol, 3-(4-methoxyphenyl)-4-((4-(2-(1-piperidinyl)ethoxy)phenyl)methyl)-	COC1=CC=C(C=C1)C1=C(CC2=CC=C(OCCN3CCCCC3)C=C2)C2=C(OC1)C=C(O)C=C2	4340.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2H-1-Benzopyran-7-ol, 3-(4-methoxyphenyl)-4-((4-(2-(1-piperidinyl)ethoxy)phenyl)methyl)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-006t-9033200000-7346b9ff1089e042c70e	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2H-1-Benzopyran-7-ol, 3-(4-methoxyphenyl)-4-((4-(2-(1-piperidinyl)ethoxy)phenyl)methyl)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2H-1-Benzopyran-7-ol, 3-(4-methoxyphenyl)-4-((4-(2-(1-piperidinyl)ethoxy)phenyl)methyl)- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2H-1-Benzopyran-7-ol, 3-(4-methoxyphenyl)-4-((4-(2-(1-piperidinyl)ethoxy)phenyl)methyl)- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2H-1-Benzopyran-7-ol, 3-(4-methoxyphenyl)-4-((4-(2-(1-piperidinyl)ethoxy)phenyl)methyl)- 10V, Positive-QTOF	splash10-00di-0000900000-dd47cacf56f18942e30e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2H-1-Benzopyran-7-ol, 3-(4-methoxyphenyl)-4-((4-(2-(1-piperidinyl)ethoxy)phenyl)methyl)- 20V, Positive-QTOF	splash10-00di-1331900000-ad7f2d6d33c7e86edd28	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2H-1-Benzopyran-7-ol, 3-(4-methoxyphenyl)-4-((4-(2-(1-piperidinyl)ethoxy)phenyl)methyl)- 40V, Positive-QTOF	splash10-03di-6910100000-8f0b4e1b722e80fa85d8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2H-1-Benzopyran-7-ol, 3-(4-methoxyphenyl)-4-((4-(2-(1-piperidinyl)ethoxy)phenyl)methyl)- 10V, Negative-QTOF	splash10-00di-0000900000-80fde1194b278f520ee6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2H-1-Benzopyran-7-ol, 3-(4-methoxyphenyl)-4-((4-(2-(1-piperidinyl)ethoxy)phenyl)methyl)- 20V, Negative-QTOF	splash10-00di-0001900000-e6b5eafece28c51aae1f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2H-1-Benzopyran-7-ol, 3-(4-methoxyphenyl)-4-((4-(2-(1-piperidinyl)ethoxy)phenyl)methyl)- 40V, Negative-QTOF	splash10-004i-0039100000-eb2045aec945dd38d0b1	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8088290

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

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2H-1-Benzopyran-7-ol, 3-(4-methoxyphenyl)-4-((4-(2-(1-piperidinyl)ethoxy)phenyl)methyl)- (HMDB0250074)

MOL for HMDB0250074 (2H-1-Benzopyran-7-ol, 3-(4-methoxyphenyl)-4-((4-(2-(1-piperidinyl)ethoxy)phenyl)methyl)-)

3D MOL for HMDB0250074 (2H-1-Benzopyran-7-ol, 3-(4-methoxyphenyl)-4-((4-(2-(1-piperidinyl)ethoxy)phenyl)methyl)-)

3D SDF for HMDB0250074 (2H-1-Benzopyran-7-ol, 3-(4-methoxyphenyl)-4-((4-(2-(1-piperidinyl)ethoxy)phenyl)methyl)-)

3D-SDF for HMDB0250074 (2H-1-Benzopyran-7-ol, 3-(4-methoxyphenyl)-4-((4-(2-(1-piperidinyl)ethoxy)phenyl)methyl)-)

PDB for HMDB0250074 (2H-1-Benzopyran-7-ol, 3-(4-methoxyphenyl)-4-((4-(2-(1-piperidinyl)ethoxy)phenyl)methyl)-)

3D PDB for HMDB0250074 (2H-1-Benzopyran-7-ol, 3-(4-methoxyphenyl)-4-((4-(2-(1-piperidinyl)ethoxy)phenyl)methyl)-)

SMILES for HMDB0250074 (2H-1-Benzopyran-7-ol, 3-(4-methoxyphenyl)-4-((4-(2-(1-piperidinyl)ethoxy)phenyl)methyl)-)

INCHI for HMDB0250074 (2H-1-Benzopyran-7-ol, 3-(4-methoxyphenyl)-4-((4-(2-(1-piperidinyl)ethoxy)phenyl)methyl)-)

Structure for HMDB0250074 (2H-1-Benzopyran-7-ol, 3-(4-methoxyphenyl)-4-((4-(2-(1-piperidinyl)ethoxy)phenyl)methyl)-)

3D Structure for HMDB0250074 (2H-1-Benzopyran-7-ol, 3-(4-methoxyphenyl)-4-((4-(2-(1-piperidinyl)ethoxy)phenyl)methyl)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra