NP-MRD: Showing NP-Card for 9-[(7-hydroperoxy-3,7-dimethylocta-2,5-dien-1-yl)oxy]-4-methoxyfuro[3,2-g]chromen-7-one (NP0239362)

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Record Information

Version

2.0

Created at

2022-09-06 22:56:31 UTC

Updated at

2022-09-06 22:56:32 UTC

NP-MRD ID

NP0239362

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-[(7-hydroperoxy-3,7-dimethylocta-2,5-dien-1-yl)oxy]-4-methoxyfuro[3,2-g]chromen-7-one

Description

9-[(7-Hydroperoxy-3,7-dimethylocta-2,5-dien-1-yl)oxy]-4-methoxy-7H-furo[3,2-g]chromen-7-one belongs to the class of organic compounds known as 5-methoxypsoralens. These are psoralens containing a methoxy group attached at the C5 position of the psoralen group. 9-[(7-hydroperoxy-3,7-dimethylocta-2,5-dien-1-yl)oxy]-4-methoxyfuro[3,2-g]chromen-7-one is found in Melicope triphylla. Based on a literature review very few articles have been published on 9-[(7-hydroperoxy-3,7-dimethylocta-2,5-dien-1-yl)oxy]-4-methoxy-7H-furo[3,2-g]chromen-7-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072200562D          

 29 31  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  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
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
  3 29  1  0  0  0  0
 23 29  2  0  0  0  0
M  END

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
   -7.3697    0.0919    1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4727    0.5997    0.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1648    0.2260    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1537    0.8702    0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1869    1.9136    1.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8790    2.1420    1.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1168    1.2852    1.3248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204    0.4993    0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4953   -0.5374   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912   -0.9281   -0.4607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110   -0.3097   -1.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702   -0.8724   -1.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283   -0.1043   -1.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728    1.3485   -1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924   -0.6875   -1.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027   -0.4771   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2425    0.2013    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9353    0.4017    1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6689   -0.8828    1.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9206    1.5599    1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0371    0.6842    2.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3845    1.7780    2.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188   -1.1913   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2171   -2.1804   -1.7976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1671   -2.8130   -2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7671   -3.7503   -3.2186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4968   -2.4819   -2.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8537   -1.4559   -1.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8381   -0.8097   -0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9183    0.9593    1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8628   -0.4875    1.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1387   -0.5029    0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0904    2.4129    1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5774    2.9189    2.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3912    0.7840   -1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8726   -0.5553   -2.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430   -1.9426   -1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8170    1.8172   -0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5900    1.8668   -2.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6777   -0.8852    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600    0.6065   -0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4687   -0.9899    0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9551   -1.7168    1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0620   -0.9133    2.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9001    1.2130    0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5087    2.3017    0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9820    2.0278    2.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4129    1.5986    2.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2405   -3.0245   -2.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8763   -1.1326   -1.3648 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  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
  9 23  1  0
 23 29  2  0
 29 28  1  0
 28 27  2  0
 27 25  1  0
 25 26  2  0
 25 24  1  0
 29  3  1  0
  8  4  1  0
 24 23  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  6 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
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 16 43  1  0
 17 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 22 51  1  0
 28 53  1  0
 27 52  1  0
M  END


  Mrv1652309072200562D          

 29 31  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  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
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
  3 29  1  0  0  0  0
 23 29  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0239362

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2C=COC2=C(OCC=C(C)CC=CC(C)(C)OO)C2=C1C=CC(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O7/c1-14(6-5-11-22(2,3)29-24)9-12-27-21-19-16(10-13-26-19)18(25-4)15-7-8-17(23)28-20(15)21/h5,7-11,13,24H,6,12H2,1-4H3

> <INCHI_KEY>
XOQZMJZCEMCSME-UHFFFAOYSA-N

> <FORMULA>
C22H24O7

> <MOLECULAR_WEIGHT>
400.427

> <EXACT_MASS>
400.152203113

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
41.99687078632846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-[(7-hydroperoxy-3,7-dimethylocta-2,5-dien-1-yl)oxy]-4-methoxy-7H-furo[3,2-g]chromen-7-one

> <JCHEM_LOGP>
3.825886826333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.700084651541106

> <JCHEM_PKA_STRONGEST_BASIC>
-2.863009524297885

> <JCHEM_POLAR_SURFACE_AREA>
87.36000000000001

> <JCHEM_REFRACTIVITY>
109.53579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
9-[(7-hydroperoxy-3,7-dimethylocta-2,5-dien-1-yl)oxy]-4-methoxyfuro[3,2-g]chromen-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.799   2.016   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.705   0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.799  -0.476   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.231 -11.344   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.771  -8.676   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.335 -10.780   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   29                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    4    9                                                  
CONECT    9    8   10   23                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21                                                            
CONECT   23    9   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28    3   23                                                  
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₄O₇

Average Mass

400.4270 Da

Monoisotopic Mass

400.15220 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=C2C=COC2=C(OCC=C(C)CC=CC(C)(C)OO)C2=C1C=CC(=O)O2

InChI Identifier

InChI=1S/C22H24O7/c1-14(6-5-11-22(2,3)29-24)9-12-27-21-19-16(10-13-26-19)18(25-4)15-7-8-17(23)28-20(15)21/h5,7-11,13,24H,6,12H2,1-4H3

InChI Key

XOQZMJZCEMCSME-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
Melicope triphylla	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 5-methoxypsoralens. These are psoralens containing a methoxy group attached at the C5 position of the psoralen group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

5-methoxypsoralens

Alternative Parents

Substituents

5-methoxypsoralen
Benzopyran
1-benzopyran
Benzofuran
Anisole
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Furan
Lactone
Hydroperoxide
Alkyl hydroperoxide
Oxacycle
Ether
Organoheterocyclic compound
Peroxol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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

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

162868961

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9-[(7-hydroperoxy-3,7-dimethylocta-2,5-dien-1-yl)oxy]-4-methoxyfuro[3,2-g]chromen-7-one (NP0239362)

MOL for NP0239362 (9-[(7-hydroperoxy-3,7-dimethylocta-2,5-dien-1-yl)oxy]-4-methoxyfuro[3,2-g]chromen-7-one)

3D MOL for NP0239362 (9-[(7-hydroperoxy-3,7-dimethylocta-2,5-dien-1-yl)oxy]-4-methoxyfuro[3,2-g]chromen-7-one)

3D SDF for NP0239362 (9-[(7-hydroperoxy-3,7-dimethylocta-2,5-dien-1-yl)oxy]-4-methoxyfuro[3,2-g]chromen-7-one)

3D-SDF for NP0239362 (9-[(7-hydroperoxy-3,7-dimethylocta-2,5-dien-1-yl)oxy]-4-methoxyfuro[3,2-g]chromen-7-one)

PDB for NP0239362 (9-[(7-hydroperoxy-3,7-dimethylocta-2,5-dien-1-yl)oxy]-4-methoxyfuro[3,2-g]chromen-7-one)

3D PDB for NP0239362 (9-[(7-hydroperoxy-3,7-dimethylocta-2,5-dien-1-yl)oxy]-4-methoxyfuro[3,2-g]chromen-7-one)

SMILES for NP0239362 (9-[(7-hydroperoxy-3,7-dimethylocta-2,5-dien-1-yl)oxy]-4-methoxyfuro[3,2-g]chromen-7-one)

INCHI for NP0239362 (9-[(7-hydroperoxy-3,7-dimethylocta-2,5-dien-1-yl)oxy]-4-methoxyfuro[3,2-g]chromen-7-one)

Structure for NP0239362 (9-[(7-hydroperoxy-3,7-dimethylocta-2,5-dien-1-yl)oxy]-4-methoxyfuro[3,2-g]chromen-7-one)

3D Structure for NP0239362 (9-[(7-hydroperoxy-3,7-dimethylocta-2,5-dien-1-yl)oxy]-4-methoxyfuro[3,2-g]chromen-7-one)