NP-MRD: Showing NP-Card for 16-(7-hydroxy-2h-1,3-benzodioxol-5-yl)-3,5,13-trioxatetracyclo[7.7.0.0²,⁶.0¹¹,¹⁵]hexadeca-1,6,8,10,15-pentaen-12-one (NP0295325)

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Record Information

Version

2.0

Created at

2022-09-10 04:14:36 UTC

Updated at

2022-09-10 04:14:36 UTC

NP-MRD ID

NP0295325

Secondary Accession Numbers

None

Natural Product Identification

Common Name

16-(7-hydroxy-2h-1,3-benzodioxol-5-yl)-3,5,13-trioxatetracyclo[7.7.0.0²,⁶.0¹¹,¹⁵]hexadeca-1,6,8,10,15-pentaen-12-one

Description

Justicinol belongs to the class of organic compounds known as arylnaphthalene lignans. These are lignans containing the arylnaphthalene skeleton, especially 9-(2H-1,3-benzodioxol-5-yl)-1H,3H-naphtho[2,3-c]furan-1-one or a derivative thereof. Arylnaphthalene lignans occur in nature and exhibit diverse biological activities. 16-(7-hydroxy-2h-1,3-benzodioxol-5-yl)-3,5,13-trioxatetracyclo[7.7.0.0²,⁶.0¹¹,¹⁵]hexadeca-1,6,8,10,15-pentaen-12-one is found in Justicia flava and Justicia patentiflora. Based on a literature review very few articles have been published on Justicinol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102206142D          

 27 32  0  0  0  0            999 V2000
    8.6607    3.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1087    3.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2882    3.3682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9527    2.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6377    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1528    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6377   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6671   -0.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0027   -1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8232   -1.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
  5 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  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 11 27  1  0  0  0  0
M  END

     RDKit          3D

 39 44  0  0  0  0  0  0  0  0999 V2000
   -2.9749    4.9184   -0.3076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9948    4.1311   -0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672    4.4140   -0.5494 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1107    3.2542   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537    2.1515   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129    2.6924   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1808    1.8530    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9682    0.5035    0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0129   -0.3727    0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8443   -1.7296    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5702   -2.2540    0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038   -1.4263    0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969   -0.0693    0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6363    0.7744   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165    0.2525   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421    0.0825   -1.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232   -0.4108   -1.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2387   -0.5771   -2.7471 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3354   -0.7564   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7276   -0.5938    0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4377   -0.0961    0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6061   -0.9967    1.8453 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9043   -1.0402    1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6092   -1.2695   -0.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3477   -2.2297    0.2769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816   -3.5769    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0566   -3.5533    0.6804 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    3.3192    0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7504    3.0699   -1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1684    2.2626    0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0000    0.0814    0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6848   -2.3803    0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845    0.3523   -2.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -0.9322   -2.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0041    0.0126    1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5102   -1.8197    1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3908   -0.0723    1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647   -4.2575    0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061   -3.7107   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0
 17 19  2  0
 19 24  1  0
 24 23  1  0
 23 22  1  0
 22 20  1  0
 20 21  2  0
 21 15  1  0
 15 16  2  0
 15 14  1  0
 14 13  2  0
 13 12  1  0
 12 11  2  0
 11 27  1  0
 27 26  1  0
 26 25  1  0
 11 10  1  0
 10  9  2  0
  9  8  1  0
  8  7  2  0
  7  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
 16 17  1  0
  5 14  1  0
 20 19  1  0
  8 13  1  0
  2  6  1  0
 25 12  1  0
 18 34  1  0
 23 36  1  0
 23 37  1  0
 21 35  1  0
 16 33  1  0
 26 38  1  0
 26 39  1  0
 10 32  1  0
  9 31  1  0
  7 30  1  0
  4 28  1  0
  4 29  1  0
M  END


  Mrv1652309102206142D          

 27 32  0  0  0  0            999 V2000
    8.6607    3.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1087    3.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2882    3.3682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9527    2.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6377    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1528    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6377   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6671   -0.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0027   -1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8232   -1.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
  5 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  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0295325

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=C2OCOC2=CC(=C1)C1=C2C3=C(OCO3)C=CC2=CC2=C1COC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H12O7/c21-13-4-10(5-15-18(13)26-8-25-15)16-12-6-23-20(22)11(12)3-9-1-2-14-19(17(9)16)27-7-24-14/h1-5,21H,6-8H2

> <INCHI_KEY>
XBSPLPGHPGZJCI-UHFFFAOYSA-N

> <FORMULA>
C20H12O7

> <MOLECULAR_WEIGHT>
364.309

> <EXACT_MASS>
364.058302726

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
35.351173285787716

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
16-(7-hydroxy-2H-1,3-benzodioxol-5-yl)-3,5,13-trioxatetracyclo[7.7.0.0^{2,6}.0^{11,15}]hexadeca-1(16),2(6),7,9,11(15)-pentaen-12-one

> <JCHEM_LOGP>
3.1075538136666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.320377959474168

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.591491405028771

> <JCHEM_PKA_STRONGEST_BASIC>
-4.466660655208594

> <JCHEM_POLAR_SURFACE_AREA>
83.45000000000002

> <JCHEM_REFRACTIVITY>
91.73900000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
16-(7-hydroxy-2H-1,3-benzodioxol-5-yl)-3,5,13-trioxatetracyclo[7.7.0.0^{2,6}.0^{11,15}]hexadeca-1(16),2(6),7,9,11(15)-pentaen-12-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  O   UNK     0      16.167   7.271   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      15.136   6.126   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      13.605   6.287   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      12.978   4.880   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.123   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.456   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.790   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.790   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.124   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.124   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.790  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.456   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.456   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.123   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.789   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.789   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.455  -0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      11.455  -2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.122   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.122   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.455   2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.657   2.016   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.752   0.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.657  -0.476   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      14.312  -1.030   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      14.938  -2.437   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      16.470  -2.276   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   27                                                  
CONECT   12   11   13   25                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13    5   15                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   24                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   15                                                       
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   12   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   11                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₂O₇

Average Mass

364.3090 Da

Monoisotopic Mass

364.05830 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC1=C2OCOC2=CC(=C1)C1=C2C3=C(OCO3)C=CC2=CC2=C1COC2=O

InChI Identifier

InChI=1S/C20H12O7/c21-13-4-10(5-15-18(13)26-8-25-15)16-12-6-23-20(22)11(12)3-9-1-2-14-19(17(9)16)27-7-24-14/h1-5,21H,6-8H2

InChI Key

XBSPLPGHPGZJCI-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
Justicia flava	LOTUS Database	35616633
Justicia patentiflora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as arylnaphthalene lignans. These are lignans containing the arylnaphthalene skeleton, especially 9-(2H-1,3-benzodioxol-5-yl)-1H,3H-naphtho[2,3-c]furan-1-one or a derivative thereof. Arylnaphthalene lignans occur in nature and exhibit diverse biological activities.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Arylnaphthalene lignans

Sub Class

Not Available

Direct Parent

Arylnaphthalene lignans

Alternative Parents

Substituents

Lignan lactone
Arylnaphthalene lignan skeleton
Naphthofuran
Naphthalene
Phthalide
Isobenzofuranone
Isocoumaran
Benzodioxole
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Monocarboxylic acid or derivatives
Oxacycle
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
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	3.11	ChemAxon
pKa (Strongest Acidic)	9.59	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Hydrogen Acceptor Count	6	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

137874

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156592

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 16-(7-hydroxy-2h-1,3-benzodioxol-5-yl)-3,5,13-trioxatetracyclo[7.7.0.0²,⁶.0¹¹,¹⁵]hexadeca-1,6,8,10,15-pentaen-12-one (NP0295325)

MOL for NP0295325 (16-(7-hydroxy-2h-1,3-benzodioxol-5-yl)-3,5,13-trioxatetracyclo[7.7.0.0²,⁶.0¹¹,¹⁵]hexadeca-1,6,8,10,15-pentaen-12-one)

3D MOL for NP0295325 (16-(7-hydroxy-2h-1,3-benzodioxol-5-yl)-3,5,13-trioxatetracyclo[7.7.0.0²,⁶.0¹¹,¹⁵]hexadeca-1,6,8,10,15-pentaen-12-one)

3D SDF for NP0295325 (16-(7-hydroxy-2h-1,3-benzodioxol-5-yl)-3,5,13-trioxatetracyclo[7.7.0.0²,⁶.0¹¹,¹⁵]hexadeca-1,6,8,10,15-pentaen-12-one)

3D-SDF for NP0295325 (16-(7-hydroxy-2h-1,3-benzodioxol-5-yl)-3,5,13-trioxatetracyclo[7.7.0.0²,⁶.0¹¹,¹⁵]hexadeca-1,6,8,10,15-pentaen-12-one)

PDB for NP0295325 (16-(7-hydroxy-2h-1,3-benzodioxol-5-yl)-3,5,13-trioxatetracyclo[7.7.0.0²,⁶.0¹¹,¹⁵]hexadeca-1,6,8,10,15-pentaen-12-one)

3D PDB for NP0295325 (16-(7-hydroxy-2h-1,3-benzodioxol-5-yl)-3,5,13-trioxatetracyclo[7.7.0.0²,⁶.0¹¹,¹⁵]hexadeca-1,6,8,10,15-pentaen-12-one)

SMILES for NP0295325 (16-(7-hydroxy-2h-1,3-benzodioxol-5-yl)-3,5,13-trioxatetracyclo[7.7.0.0²,⁶.0¹¹,¹⁵]hexadeca-1,6,8,10,15-pentaen-12-one)

INCHI for NP0295325 (16-(7-hydroxy-2h-1,3-benzodioxol-5-yl)-3,5,13-trioxatetracyclo[7.7.0.0²,⁶.0¹¹,¹⁵]hexadeca-1,6,8,10,15-pentaen-12-one)

Structure for NP0295325 (16-(7-hydroxy-2h-1,3-benzodioxol-5-yl)-3,5,13-trioxatetracyclo[7.7.0.0²,⁶.0¹¹,¹⁵]hexadeca-1,6,8,10,15-pentaen-12-one)

3D Structure for NP0295325 (16-(7-hydroxy-2h-1,3-benzodioxol-5-yl)-3,5,13-trioxatetracyclo[7.7.0.0²,⁶.0¹¹,¹⁵]hexadeca-1,6,8,10,15-pentaen-12-one)