NP-MRD: Showing NP-Card for Fargesin (NP0137248)

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Record Information

Version

2.0

Created at

2022-05-30 16:46:32 UTC

Updated at

2022-05-30 16:46:33 UTC

NP-MRD ID

NP0137248

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fargesin

Description

(+)-Fargesin, also known as planinin, belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units (+)-Fargesin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, (+)-Fargesin has been detected, but not quantified in, alcoholic beverages and herbs and spices. Fargesin is found in Achillea holosericea, Aiouea trinervis, Aristolochia albida, Aristolochia elegans, Aristolochia labiata, Artemisia absinthium, Artemisia arborescens, Leucophyllum ambiguum, Magnolia biondii, Magnolia coco, Magnolia denudata, Magnolia kobus, Magnolia praecocissima, Magnolia pterocarpa, Magnolia stellata, Melicope hayesii, Pandanus boninensis, Pandanus odorifer, Phyllodium pulchellum, Piper mullesua, Raulinoa echinata, Samadera bidwillii, Virola flexuosa, Virola michelii, Zanthoxylum armatum, Zanthoxylum culantrillo and Zanthoxylum myriacanthum. This could make (+)-fargesin a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241216002D          

 27 31  0  0  0  0            999 V2000
    1.2731   -2.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731   -1.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123   -0.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514   -1.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514   -2.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123   -2.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4905   -2.4227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836   -1.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4905   -1.1087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6157   -0.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5340   -0.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8626    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696    1.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687    0.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2871    0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975   -0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1227   -1.2731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836    2.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2444    2.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870    2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087    2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087    1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479    0.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5053    1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2444    0.8617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2444    0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

     RDKit          3D

 49 53  0  0  0  0  0  0  0  0999 V2000
   -6.9783    1.4963    1.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3351    0.5947    0.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9829    0.6468    0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1624    1.6209    0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    1.6699    0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2322    0.7488   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226    0.7572   -0.5763 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4508    2.0636   -0.8655 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8134    2.2894   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3886    1.0086    0.1272 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0146    0.1474   -0.8973 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3503   -0.3680   -0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8120   -1.4122   -1.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0460   -1.9726   -1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8876   -1.4969   -0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747   -0.4637    0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2106    0.0786    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5199   -0.2034    1.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7029   -0.8257    0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1648   -1.8649    0.1168 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823   -0.9786   -1.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6089   -1.1778    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058    0.2275    0.4555 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0503   -0.2250   -0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3979   -0.2817   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182   -1.2510   -0.9848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7613   -2.2624   -1.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0704    1.6011    1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9444    1.1268    2.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5826    2.5415    1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5560    2.3826    1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1479    2.4243    1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750    0.1858   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364    3.0237    0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5020    2.6926   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9163    1.1598    1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0776    0.7412   -1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1747   -1.8063   -2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4253   -2.7877   -1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9093    0.8729    0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2511   -0.0807    0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3234   -1.2487    1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4239   -1.3858    0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828   -1.9196    0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1588    0.3969    1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520   -0.9914   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5096   -3.0430   -2.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8044   -2.6732   -1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5398   -1.7789   -2.8406 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 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 23  1  0
 23 22  1  0
 22 21  1  0
 21 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 20  1  0
 20 19  1  0
 19 18  1  0
 18 16  1  0
 16 17  2  0
 25  3  1  0
 23  7  1  0
 17 12  1  0
 11 10  1  0
 16 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
 24 46  1  0
 27 47  1  0
 27 48  1  0
 27 49  1  0
  7 33  1  6
  9 34  1  0
  9 35  1  0
 10 36  1  1
 23 45  1  1
 22 43  1  0
 22 44  1  0
 11 37  1  6
 13 38  1  0
 14 39  1  0
 19 41  1  0
 19 42  1  0
 17 40  1  0
M  END


  Mrv0541 02241216002D          

 27 31  0  0  0  0            999 V2000
    1.2731   -2.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731   -1.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123   -0.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514   -1.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514   -2.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123   -2.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4905   -2.4227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836   -1.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4905   -1.1087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6157   -0.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5340   -0.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8626    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696    1.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687    0.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2871    0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975   -0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1227   -1.2731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836    2.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2444    2.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870    2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087    2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087    1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479    0.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5053    1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2444    0.8617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2444    0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137248

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1OC)C1OCC2C1COC2C1=CC=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3

> <INCHI_KEY>
AWOGQCSIVCQXBT-UHFFFAOYSA-N

> <FORMULA>
C21H22O6

> <MOLECULAR_WEIGHT>
370.3958

> <EXACT_MASS>
370.141638436

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.701521807592556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.508123658333333

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.75628675975052

> <JCHEM_POLAR_SURFACE_AREA>
55.38000000000001

> <JCHEM_REFRACTIVITY>
96.90530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.376  -4.063   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.376  -2.529   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.756  -1.763   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.136  -2.529   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.136  -4.063   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.756  -4.829   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.516  -4.522   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.436  -3.295   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.516  -2.070   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.149  -1.763   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.997  -0.229   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.610   1.149   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.690   2.222   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.688   1.609   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.536   0.076   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.302  -1.149   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.229  -2.376   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -7.436   4.063   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.056   4.829   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.829   3.909   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.449   4.677   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.070   3.909   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.070   2.376   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.449   1.609   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.677   2.376   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.056   1.609   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.056   0.076   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    1    5                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    4    8                                                       
CONECT   10    2   11   17                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   23                                                  
CONECT   15   11   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   10   16                                                       
CONECT   18   19                                                            
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   14   22   24                                                  
CONECT   24   23   25                                                       
CONECT   25   20   24   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

View in JSmol

Synonyms

Value	Source
Planinin	HMDB
2-(3',4'-Dimethoxyphenyl)-6-(3'',4''-methylenedioxyphenyl)-3,7-dioxabicyclo(3,3,0)octane	HMDB
Methylpluviatilol	MeSH

Chemical Formula

C₂₁H₂₂O₆

Average Mass

370.3958 Da

Monoisotopic Mass

370.14164 Da

IUPAC Name

5-[4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole

Traditional Name

5-[4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1OC)C1OCC2C1COC2C1=CC=C2OCOC2=C1

InChI Identifier

InChI=1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3

InChI Key

AWOGQCSIVCQXBT-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
Achillea holosericea	LOTUS Database	35616633
Aiouea trinervis	LOTUS Database	35616633
Aristolochia albida	LOTUS Database	35616633
Aristolochia elegans	LOTUS Database	35616633
Aristolochia labiata	LOTUS Database	35616633
Artemisia absinthium	LOTUS Database	35616633
Artemisia arborescens	LOTUS Database	35616633
Leucophyllum ambiguum	LOTUS Database	35616633
Magnolia biondii	LOTUS Database	35616633
Magnolia coco	LOTUS Database	35616633
Magnolia denudata	LOTUS Database	35616633
Magnolia kobus	LOTUS Database	35616633
Magnolia praecocissima	LOTUS Database	35616633
Magnolia pterocarpa	LOTUS Database	35616633
Magnolia stellata	LOTUS Database	35616633
Melicope hayesii	LOTUS Database	35616633
Pandanus boninensis	LOTUS Database	35616633
Pandanus odorifer	LOTUS Database	35616633
Phyllodium pulchellum	LOTUS Database	35616633
Piper mullesua	LOTUS Database	35616633
Raulinoa echinata	LOTUS Database	35616633
Samadera bidwillii	LOTUS Database	35616633
Virola flexuosa	LOTUS Database	35616633
Virola michelii	LOTUS Database	35616633
Zanthoxylum armatum	LOTUS Database	35616633
Zanthoxylum culantrillo	LOTUS Database	35616633
Zanthoxylum myriacanthum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Not Available

Direct Parent

Furanoid lignans

Alternative Parents

Substituents

Furanoid lignan
Furofuran lignan skeleton
Dimethoxybenzene
O-dimethoxybenzene
Benzodioxole
Methoxybenzene
Anisole
Phenoxy compound
Furofuran
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Tetrahydrofuran
Ether
Dialkyl ether
Acetal
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
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	2.82	ALOGPS
logP	2.51	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.38 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	96.91 m³·mol⁻¹	ChemAxon
Polarizability	39.7 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

HMDB0038236

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB017481

KNApSAcK ID

C00000643

Chemspider ID

4478661

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5320622

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Fargesin (NP0137248)

MOL for NP0137248 (Fargesin)

3D MOL for NP0137248 (Fargesin)

3D SDF for NP0137248 (Fargesin)

3D-SDF for NP0137248 (Fargesin)

PDB for NP0137248 (Fargesin)

3D PDB for NP0137248 (Fargesin)

SMILES for NP0137248 (Fargesin)

INCHI for NP0137248 (Fargesin)

Structure for NP0137248 (Fargesin)

3D Structure for NP0137248 (Fargesin)