NP-MRD: Showing NP-Card for 14-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione (NP0330124)

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Record Information

Version

2.0

Created at

2022-09-12 15:10:43 UTC

Updated at

2022-09-12 15:10:43 UTC

NP-MRD ID

NP0330124

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione

Description

Aflatoxin Q1 belongs to the class of organic compounds known as difurocoumarocyclopentenones. These are polycyclic aromatic compounds containing a cyclopenten-2-one ring fused to the coumarin moiety of the difurocoumarin skeleton. Aflatoxin Q1 is an extremely weak basic (essentially neutral) compound (based on its pKa). Metabolite of Aflatoxin B. It is a metabolite of Aflatoxin B. It can be found in Aspergillus flavus and Aspergillus parasiticus (Hugo Vanden Bossche, D.W.R. Mackenzie and G. Cauwenbergh. Aspergillus and Aspergillosis, 1987). Aflatoxin Q1 is a mycotoxin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061305292D          

 24 28  0  0  0  0            999 V2000
    4.9634    0.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832    3.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    3.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6100    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585    1.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0396    2.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2193    3.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220    1.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    1.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2965    2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4075    3.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5330    2.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8805    3.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550    4.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8035    2.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1867    1.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5775    4.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    5.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744    1.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604    2.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942    1.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9915    3.8997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  2  0  0  0  0
 16 13  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 19  8  2  0  0  0  0
 20 16  2  0  0  0  0
 21  1  1  0  0  0  0
 21  9  1  0  0  0  0
 22  3  1  0  0  0  0
 22 17  1  0  0  0  0
 23 10  1  0  0  0  0
 23 17  1  0  0  0  0
 24 15  1  0  0  0  0
 24 16  1  0  0  0  0
M  END

     RDKit          3D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2330   -3.6054   -0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3714   -2.2037   -0.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2987   -1.3517   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9586   -1.8964    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588   -1.0464    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8261    0.3030    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5361    0.8293    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646    2.1244    0.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297    2.6508    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9886    3.9108    0.1664 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562    1.8670   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8238    0.4870   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430   -0.0043   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1135   -0.1677   -0.3647 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3229   -0.6222   -1.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1263    0.9519   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3692    2.2013   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8025    3.3566   -0.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1146    1.0035    0.5563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7792    1.4608   -0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9936    0.9595   -0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2297    0.1749    0.4503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839   -0.1658    1.0319 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4113   -1.3011    0.4561 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1843   -3.9970   -0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221   -3.9310   -0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663   -3.9717    0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662   -2.9564    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3444   -0.9669    0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2435   -0.5565   -1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6195    0.8446    0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9320    0.9360   -0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0862    1.7234    1.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287    2.1104   -1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7461    1.1161   -1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0075   -0.2673    2.1139 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 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  6  7  1  0
  7 13  2  0
 13 12  1  0
 12 11  2  0
 11 17  1  0
 17 18  2  0
 17 16  1  0
 16 14  1  0
 14 15  1  0
 11  9  1  0
  9 10  2  0
  9  8  1  0
 13  3  1  0
 14 12  1  0
 24  5  1  0
  8  7  1  0
 23 19  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
 19 33  1  1
 20 34  1  0
 21 35  1  0
 23 36  1  1
 16 31  1  0
 16 32  1  0
 14 29  1  1
 15 30  1  0
M  END


  Mrv0541 05061305292D          

 24 28  0  0  0  0            999 V2000
    4.9634    0.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832    3.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    3.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6100    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585    1.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0396    2.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2193    3.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220    1.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    1.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2965    2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4075    3.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5330    2.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8805    3.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550    4.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8035    2.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1867    1.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5775    4.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    5.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744    1.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604    2.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942    1.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9915    3.8997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  2  0  0  0  0
 16 13  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 19  8  2  0  0  0  0
 20 16  2  0  0  0  0
 21  1  1  0  0  0  0
 21  9  1  0  0  0  0
 22  3  1  0  0  0  0
 22 17  1  0  0  0  0
 23 10  1  0  0  0  0
 23 17  1  0  0  0  0
 24 15  1  0  0  0  0
 24 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0330124

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C3C=COC3O2)C2=C1C1=C(C(=O)CC1O)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C17H12O7/c1-21-9-5-10-11(6-2-3-22-17(6)23-10)15-14(9)12-7(18)4-8(19)13(12)16(20)24-15/h2-3,5-7,17-18H,4H2,1H3

> <INCHI_KEY>
GYNOTJLCULOEIM-UHFFFAOYSA-N

> <FORMULA>
C17H12O7

> <MOLECULAR_WEIGHT>
328.273

> <EXACT_MASS>
328.058302738

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
31.04771360887611

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),4,10,13(17)-pentaene-16,18-dione

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.5094772959999998

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.591313525036554

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.97158052772247

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1894351727067543

> <JCHEM_POLAR_SURFACE_AREA>
91.29

> <JCHEM_REFRACTIVITY>
79.9466

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),4,10,13(17)-pentaene-16,18-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       9.265   0.817   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.702   7.195   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.187   6.921   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.339   5.839   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.829   2.702   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.431   5.839   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.274   4.726   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.609   7.195   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.254   3.285   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.611   3.644   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.818   5.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.887   5.395   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.094   6.921   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.462   4.811   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.244   5.753   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.876   7.863   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.367   4.726   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      11.549   3.211   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      12.278   8.582   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       9.083   9.389   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.472   2.343   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.979   5.395   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.096   3.370   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.451   7.279   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2    3    6                                                       
CONECT    3    2   22                                                       
CONECT    4    7    8                                                       
CONECT    5    9   10                                                       
CONECT    6    2   11   17                                                  
CONECT    7    4   12   18                                                  
CONECT    8    4   13   19                                                  
CONECT    9    5   14   21                                                  
CONECT   10    5   11   23                                                  
CONECT   11    6   10   15                                                  
CONECT   12    7   13   14                                                  
CONECT   13    8   12   16                                                  
CONECT   14    9   12   15                                                  
CONECT   15   11   14   24                                                  
CONECT   16   13   20   24                                                  
CONECT   17    6   22   23                                                  
CONECT   18    7                                                            
CONECT   19    8                                                            
CONECT   20   16                                                            
CONECT   21    1    9                                                       
CONECT   22    3   17                                                       
CONECT   23   10   17                                                       
CONECT   24   15   16                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₁₂O₇

Average Mass

328.2730 Da

Monoisotopic Mass

328.05830 Da

IUPAC Name

14-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),4,10,13(17)-pentaene-16,18-dione

Traditional Name

14-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),4,10,13(17)-pentaene-16,18-dione

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C3C=COC3O2)C2=C1C1=C(C(=O)CC1O)C(=O)O2

InChI Identifier

InChI=1S/C17H12O7/c1-21-9-5-10-11(6-2-3-22-17(6)23-10)15-14(9)12-7(18)4-8(19)13(12)16(20)24-15/h2-3,5-7,17-18H,4H2,1H3

InChI Key

GYNOTJLCULOEIM-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as difurocoumarocyclopentenones. These are polycyclic aromatic compounds containing a cyclopenten-2-one ring fused to the coumarin moiety of the difurocoumarin skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

Difurocoumarocyclopentenones

Alternative Parents

Substituents

Difurocoumarocyclopentenone
Benzopyran
1-benzopyran
Coumaran
Anisole
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Dihydrofuran
Heteroaromatic compound
Secondary alcohol
Lactone
Ketone
Acetal
Oxacycle
Ether
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
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	1.09	ALOGPS
logP	0.51	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	13.97	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	91.29 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	79.95 m³·mol⁻¹	ChemAxon
Polarizability	31.05 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0030753

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB002685

KNApSAcK ID

Not Available

Chemspider ID

547126

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

630029

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 14-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione (NP0330124)

MOL for NP0330124 (14-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione)

3D MOL for NP0330124 (14-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione)

3D SDF for NP0330124 (14-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione)

3D-SDF for NP0330124 (14-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione)

PDB for NP0330124 (14-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione)

3D PDB for NP0330124 (14-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione)

SMILES for NP0330124 (14-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione)

INCHI for NP0330124 (14-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione)

Structure for NP0330124 (14-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione)

3D Structure for NP0330124 (14-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione)