NP-MRD: Showing NP-Card for (+/-)-rutamarin (NP0203624)

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Record Information

Version

2.0

Created at

2022-09-04 23:07:40 UTC

Updated at

2022-09-04 23:07:40 UTC

NP-MRD ID

NP0203624

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+/-)-rutamarin

Description

Chalepin acetate, also known as rutamarin, belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. Chalepin acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Chalepin acetate has been detected, but not quantified in, herbs and spices. (+/-)-rutamarin is found in Boenninghausenia albiflora, Ruta chalepensis, Ruta graveolens and Ruta montana. This could make chalepin acetate a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061305252D          

 26 28  0  0  0  0            999 V2000
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0149   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -0.2549    0.0000 C   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
    6.1899   -0.3020    0.0000 C   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
    2.8579    0.0000    0.0000 C   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
    2.8579    0.8250    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
    4.1274    0.4125    0.0000 C   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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7774   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7774    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
 12  2  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  2  0  0  0  0
 14 10  1  0  0  0  0
 15  9  2  0  0  0  0
 16 11  2  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
 17 13  2  0  0  0  0
 18 10  1  0  0  0  0
 19 15  1  0  0  0  0
 20  3  1  0  0  0  0
 20  4  1  0  0  0  0
 20  7  1  0  0  0  0
 20 15  1  0  0  0  0
 21  5  1  0  0  0  0
 21  6  1  0  0  0  0
 21 18  1  0  0  0  0
 22 12  2  0  0  0  0
 23 19  2  0  0  0  0
 24 16  1  0  0  0  0
 24 18  1  0  0  0  0
 25 17  1  0  0  0  0
 25 19  1  0  0  0  0
 26 12  1  0  0  0  0
 26 21  1  0  0  0  0
M  END

     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
   -6.4249    1.7369   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5836    0.7409   -0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1046   -0.1086    0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8642    0.1409    1.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3138   -1.5465    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6567    0.1950    0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6754   -0.7645    0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561   -0.4025    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3313   -1.3194    0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9942   -0.9639    0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563    0.3587    1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364    1.3074    1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778    0.9173    0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313    1.8179    1.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3109    1.4922    0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1303    2.4316    1.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6210    0.5659    1.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182   -0.6470    0.9670 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2063   -0.4138   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9988   -1.6940   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3792   -0.0619   -1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0768    0.6503    0.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450    0.9864   -0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.0985   -0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1639    0.3747   -1.9498 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   -1.6939    0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7285    2.3052   -1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8103    1.9870    0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1823    0.4752   -1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5471    1.0360    2.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6952   -0.7280    2.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9443    0.2467    1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3583   -1.6375   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1298   -2.2722    0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6733   -1.6922   -0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9513   -1.7756    0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5480   -2.3577    0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628    2.3408    1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9530   -0.8485    1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4266   -2.5458   -0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527   -1.8343   -1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9556   -1.5661    0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1945   -0.9424   -2.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8547    0.7650   -2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667    0.3094   -1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5525    3.0302   -1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0895    2.2268    0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9764    1.9465   -1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242   -2.2067   -0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475   -2.4606    1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 23  1  0
 23 25  2  0
 23 22  1  0
 22 19  1  0
 19 20  1  0
 19 21  1  0
 19 18  1  0
 18 26  1  0
 26 10  1  0
 10  9  2  0
  9  8  1  0
  8 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15  6  1  0
  6  7  2  0
  6  3  1  0
  3  4  1  0
  3  5  1  0
  3  2  1  0
  2  1  2  3
 13 12  1  0
 12 11  2  0
 11 17  1  0
 17 18  1  0
 11 10  1  0
  7  8  1  0
 24 46  1  0
 24 47  1  0
 24 48  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
 18 39  1  1
 26 49  1  0
 26 50  1  0
  9 37  1  0
  7 36  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  5 35  1  0
  2 29  1  0
  1 27  1  0
  1 28  1  0
 12 38  1  0
M  END


  Mrv0541 05061305252D          

 26 28  0  0  0  0            999 V2000
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0149   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -0.2549    0.0000 C   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
    6.1899   -0.3020    0.0000 C   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
    2.8579    0.0000    0.0000 C   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
    2.8579    0.8250    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
    4.1274    0.4125    0.0000 C   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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7774   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7774    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
 12  2  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  2  0  0  0  0
 14 10  1  0  0  0  0
 15  9  2  0  0  0  0
 16 11  2  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
 17 13  2  0  0  0  0
 18 10  1  0  0  0  0
 19 15  1  0  0  0  0
 20  3  1  0  0  0  0
 20  4  1  0  0  0  0
 20  7  1  0  0  0  0
 20 15  1  0  0  0  0
 21  5  1  0  0  0  0
 21  6  1  0  0  0  0
 21 18  1  0  0  0  0
 22 12  2  0  0  0  0
 23 19  2  0  0  0  0
 24 16  1  0  0  0  0
 24 18  1  0  0  0  0
 25 17  1  0  0  0  0
 25 19  1  0  0  0  0
 26 12  1  0  0  0  0
 26 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0203624

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC(C)(C)C1CC2=CC3=C(OC(=O)C(=C3)C(C)(C)C=C)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O5/c1-7-20(3,4)15-9-13-8-14-10-18(21(5,6)26-12(2)22)24-16(14)11-17(13)25-19(15)23/h7-9,11,18H,1,10H2,2-6H3

> <INCHI_KEY>
AWMHMGFGCLBSAY-UHFFFAOYSA-N

> <FORMULA>
C21H24O5

> <MOLECULAR_WEIGHT>
356.4123

> <EXACT_MASS>
356.162373878

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.12281466237698

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[6-(2-methylbut-3-en-2-yl)-7-oxo-2H,3H,7H-furo[3,2-g]chromen-2-yl]propan-2-yl acetate

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
3.741285066666667

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.884831526176158

> <JCHEM_POLAR_SURFACE_AREA>
61.83000000000001

> <JCHEM_REFRACTIVITY>
98.11929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[6-(2-methylbut-3-en-2-yl)-7-oxo-2H,3H-furo[3,2-g]chromen-2-yl]propan-2-yl acetate

> <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      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.094  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.564  -2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.104   0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.244  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.244   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.799  -0.476   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.554  -0.564   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       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.704   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.244   0.770   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.784  -1.897   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.799   2.016   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      10.784   0.770   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   12                                                            
CONECT    3   20                                                            
CONECT    4   20                                                            
CONECT    5   21                                                            
CONECT    6   21                                                            
CONECT    7    1   20                                                       
CONECT    8   13   14                                                       
CONECT    9   13   15                                                       
CONECT   10   14   18                                                       
CONECT   11   16   17                                                       
CONECT   12    2   22   26                                                  
CONECT   13    8    9   17                                                  
CONECT   14    8   10   16                                                  
CONECT   15    9   19   20                                                  
CONECT   16   11   14   24                                                  
CONECT   17   11   13   25                                                  
CONECT   18   10   21   24                                                  
CONECT   19   15   23   25                                                  
CONECT   20    3    4    7   15                                             
CONECT   21    5    6   18   26                                             
CONECT   22   12                                                            
CONECT   23   19                                                            
CONECT   24   16   18                                                       
CONECT   25   17   19                                                       
CONECT   26   12   21                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Value	Source
Chalepin acetic acid	Generator
Rutamarin	HMDB
2-[6-(2-Methylbut-3-en-2-yl)-7-oxo-2H,3H,7H-furo[3,2-g]chromen-2-yl]propan-2-yl acetic acid	Generator

Chemical Formula

C₂₁H₂₄O₅

Average Mass

356.4123 Da

Monoisotopic Mass

356.16237 Da

IUPAC Name

2-[6-(2-methylbut-3-en-2-yl)-7-oxo-2H,3H,7H-furo[3,2-g]chromen-2-yl]propan-2-yl acetate

Traditional Name

2-[6-(2-methylbut-3-en-2-yl)-7-oxo-2H,3H-furo[3,2-g]chromen-2-yl]propan-2-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC(C)(C)C1CC2=CC3=C(OC(=O)C(=C3)C(C)(C)C=C)C=C2O1

InChI Identifier

InChI=1S/C21H24O5/c1-7-20(3,4)15-9-13-8-14-10-18(21(5,6)26-12(2)22)24-16(14)11-17(13)25-19(15)23/h7-9,11,18H,1,10H2,2-6H3

InChI Key

AWMHMGFGCLBSAY-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
Boenninghausenia albiflora	LOTUS Database	35616633
Ruta chalepensis	LOTUS Database	35616633
Ruta graveolens	LOTUS Database	35616633
Ruta montana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

Psoralens

Alternative Parents

Substituents

Psoralen
Benzopyran
1-benzopyran
Coumaran
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Carboxylic acid ester
Lactone
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Carbonyl group
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	4.73	ALOGPS
logP	3.74	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.83 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	98.12 m³·mol⁻¹	ChemAxon
Polarizability	39.12 Å³	ChemAxon
Number of Rings	3	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

HMDB0030666

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

26948

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (+/-)-rutamarin (NP0203624)

MOL for NP0203624 ((+/-)-rutamarin)

3D MOL for NP0203624 ((+/-)-rutamarin)

3D SDF for NP0203624 ((+/-)-rutamarin)

3D-SDF for NP0203624 ((+/-)-rutamarin)

PDB for NP0203624 ((+/-)-rutamarin)

3D PDB for NP0203624 ((+/-)-rutamarin)

SMILES for NP0203624 ((+/-)-rutamarin)

INCHI for NP0203624 ((+/-)-rutamarin)

Structure for NP0203624 ((+/-)-rutamarin)

3D Structure for NP0203624 ((+/-)-rutamarin)