NP-MRD: Showing NP-Card for Lansiumarin C (NP0137031)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-05-30 16:39:31 UTC

Updated at

2022-05-30 16:39:32 UTC

NP-MRD ID

NP0137031

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lansiumarin C

Description

Lansiumarin C 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. Lansiumarin C is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Lansiumarin C has been detected, but not quantified in, fruits. Lansiumarin C is found in Clausena lansium. This could make lansiumarin C a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061308052D          

 26 28  0  0  0  0            999 V2000
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    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
   -1.3588    7.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    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
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588    5.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 13  1  2  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14  8  2  0  0  0  0
 15  5  1  0  0  0  0
 15 12  2  0  0  0  0
 16  9  1  0  0  0  0
 16 12  1  0  0  0  0
 17  6  1  0  0  0  0
 17 13  1  0  0  0  0
 18  7  1  0  0  0  0
 19 16  2  0  0  0  0
 20 15  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 17  1  0  0  0  0
 23 18  2  0  0  0  0
 24 11  1  0  0  0  0
 24 19  1  0  0  0  0
 25 10  1  0  0  0  0
 25 21  1  0  0  0  0
 26 18  1  0  0  0  0
 26 20  1  0  0  0  0
M  END

     RDKit          3D

 48 50  0  0  0  0  0  0  0  0999 V2000
    6.2751   -1.3363    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7289   -0.2061    0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3657    0.7580    1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3901    0.1764   -0.1612 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6178    1.3440   -0.8847 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8216   -0.8785   -1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5163   -0.5544   -1.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3681   -0.2992   -0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2772    0.8619    0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2848   -1.1125   -0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8855   -0.8918    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9954   -0.6925   -0.8603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2750   -0.4538   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1148   -1.5186   -0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9767   -2.8157   -0.2670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0791   -3.4376    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.4745    0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3774   -1.2536    0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7879    0.0494    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9351    1.1326    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3229    2.4360    0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4052    3.4308    0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1624    3.1078   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3562    4.0376   -0.4379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8403    1.8716   -0.3941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6529    0.8573   -0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8073   -2.0175   -0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2502   -1.5990    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0796    0.2612    2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9348    1.5224    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5902    1.3377    1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7203    0.3145    0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7160    2.1250   -0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5866   -1.0076   -1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8256   -1.8876   -0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6297    0.3510   -2.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2427   -1.3897   -2.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492    1.6467   -0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4053    0.5298    1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2694    1.3553    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212   -1.9445   -1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435   -0.0695    0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619   -1.8370    0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1748   -4.5074    0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9883   -2.6495    0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7718    0.2354    0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3080    2.6251    0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6588    4.4667    0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  3
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 26  2  0
 26 25  1  0
 25 23  1  0
 23 24  2  0
 23 22  1  0
 22 21  2  0
 21 20  1  0
 20 19  2  0
 19 18  1  0
 18 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 14 13  1  0
 20 26  1  0
 17 18  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  1 27  1  0
  1 28  1  0
  4 32  1  1
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  9 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 22 48  1  0
 21 47  1  0
 19 46  1  0
 16 44  1  0
 17 45  1  0
M  END


  Mrv0541 05061308052D          

 26 28  0  0  0  0            999 V2000
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    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
   -1.3588    7.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    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
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588    5.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 13  1  2  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14  8  2  0  0  0  0
 15  5  1  0  0  0  0
 15 12  2  0  0  0  0
 16  9  1  0  0  0  0
 16 12  1  0  0  0  0
 17  6  1  0  0  0  0
 17 13  1  0  0  0  0
 18  7  1  0  0  0  0
 19 16  2  0  0  0  0
 20 15  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 17  1  0  0  0  0
 23 18  2  0  0  0  0
 24 11  1  0  0  0  0
 24 19  1  0  0  0  0
 25 10  1  0  0  0  0
 25 21  1  0  0  0  0
 26 18  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137031

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)C(O)CC\C(C)=C\COC1=C2OC(=O)C=CC2=CC2=C1OC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O5/c1-13(2)17(22)6-4-14(3)8-10-25-21-19-16(9-11-24-19)12-15-5-7-18(23)26-20(15)21/h5,7-9,11-12,17,22H,1,4,6,10H2,2-3H3/b14-8+

> <INCHI_KEY>
DBHLROWQWPSCQG-RIYZIHGNSA-N

> <FORMULA>
C21H22O5

> <MOLECULAR_WEIGHT>
354.3964

> <EXACT_MASS>
354.146723814

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.30899244391706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-{[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.6328947183333327

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.098934320166187

> <JCHEM_PKA_STRONGEST_BASIC>
-1.439166808174536

> <JCHEM_POLAR_SURFACE_AREA>
68.9

> <JCHEM_REFRACTIVITY>
100.21669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-{[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]oxy}furo[3,2-g]chromen-7-one

> <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       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336  13.090   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.536  13.566   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.631  12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001  13.090   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      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0     -10.669  10.780   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.536  11.074   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -8.002  10.780   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4    6   14                                                       
CONECT    5    7   15                                                       
CONECT    6    4   17                                                       
CONECT    7    5   18                                                       
CONECT    8   10   14                                                       
CONECT    9   11   16                                                       
CONECT   10    8   25                                                       
CONECT   11    9   24                                                       
CONECT   12   15   16                                                       
CONECT   13    1    2   17                                                  
CONECT   14    3    4    8                                                  
CONECT   15    5   12   20                                                  
CONECT   16    9   12   19                                                  
CONECT   17    6   13   22                                                  
CONECT   18    7   23   26                                                  
CONECT   19   16   21   24                                                  
CONECT   20   15   21   26                                                  
CONECT   21   19   20   25                                                  
CONECT   22   17                                                            
CONECT   23   18                                                            
CONECT   24   11   19                                                       
CONECT   25   10   21                                                       
CONECT   26   18   20                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂O₅

Average Mass

354.3964 Da

Monoisotopic Mass

354.14672 Da

IUPAC Name

9-{[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one

Traditional Name

9-{[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]oxy}furo[3,2-g]chromen-7-one

CAS Registry Number

Not Available

SMILES

CC(=C)C(O)CC\C(C)=C\COC1=C2OC(=O)C=CC2=CC2=C1OC=C2

InChI Identifier

InChI=1S/C21H22O5/c1-13(2)17(22)6-4-14(3)8-10-25-21-19-16(9-11-24-19)12-15-5-7-18(23)26-20(15)21/h5,7-9,11-12,17,22H,1,4,6,10H2,2-3H3/b14-8+

InChI Key

DBHLROWQWPSCQG-RIYZIHGNSA-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
Clausena lansium	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
Benzofuran
Fatty alcohol
Alkyl aryl ether
Pyranone
Fatty acyl
Benzenoid
Pyran
Heteroaromatic compound
Furan
Secondary alcohol
Lactone
Ether
Oxacycle
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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
logP	3.79	ALOGPS
logP	3.63	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	18.1	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	68.9 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	100.22 m³·mol⁻¹	ChemAxon
Polarizability	38.31 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	Yes	ChemAxon

External Links

HMDB ID

HMDB0034838

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB013404

KNApSAcK ID

Not Available

Chemspider ID

8673721

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10498320

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Lansiumarin C (NP0137031)

MOL for NP0137031 (Lansiumarin C)

3D MOL for NP0137031 (Lansiumarin C)

3D SDF for NP0137031 (Lansiumarin C)

3D-SDF for NP0137031 (Lansiumarin C)

PDB for NP0137031 (Lansiumarin C)

3D PDB for NP0137031 (Lansiumarin C)

SMILES for NP0137031 (Lansiumarin C)

INCHI for NP0137031 (Lansiumarin C)

Structure for NP0137031 (Lansiumarin C)

3D Structure for NP0137031 (Lansiumarin C)