NP-MRD: Showing NP-Card for (1r,3ar,4s,6as)-1,4-bis(2h-1,3-benzodioxol-5-yl)-tetrahydrofuro[3,4-c]furan-1,6a-diol (NP0326169)

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Record Information

Version

2.0

Created at

2022-09-12 07:29:53 UTC

Updated at

2022-09-12 07:29:54 UTC

NP-MRD ID

NP0326169

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3ar,4s,6as)-1,4-bis(2h-1,3-benzodioxol-5-yl)-tetrahydrofuro[3,4-c]furan-1,6a-diol

Description

(1R,3aR,4S,6aS)-1,4-bis(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1,6a-diol 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. (1r,3ar,4s,6as)-1,4-bis(2h-1,3-benzodioxol-5-yl)-tetrahydrofuro[3,4-c]furan-1,6a-diol is found in Gmelina arborea. Based on a literature review very few articles have been published on (1R,3aR,4S,6aS)-1,4-bis(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1,6a-diol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122209292D          

 28 33  0  0  1  0            999 V2000
    3.1203    2.5595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7391    3.1051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0290    3.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2090    4.3302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303    4.4078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4503    5.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0453    5.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4652    6.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2902    6.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6952    5.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2752    5.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5039    5.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5987    6.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8486    7.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3580    3.6507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0681    3.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8881    2.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0495    1.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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  1  6  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
  5 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  6  0  0  0
 20 21  2  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
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
M  END

     RDKit          3D

 46 51  0  0  0  0  0  0  0  0999 V2000
   -0.9807   -1.6208    0.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4884   -0.7029   -0.5160 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2473   -1.3549   -1.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980   -0.5395   -2.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5803    0.3134   -0.9691 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9583    0.0794   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4567   -1.1992   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7461   -1.3870    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5845   -0.3421    0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995    0.9405    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969    1.1371   -0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1261    1.7899    0.6144 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3760    1.0851    0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9119   -0.2235    0.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665    0.1745    0.1021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1822    1.4642    0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1464    1.5486   -0.6519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5411    0.2552   -0.9603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6187    0.1882   -2.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8873   -0.0421   -0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5287   -1.2434   -0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7755   -1.4870   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4261   -0.5434    0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7865    0.6630    0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5424    0.9090    0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6515    1.4204    1.7435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9827    0.8939    1.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6551   -0.4897    1.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110   -2.5319    0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4209   -1.4334   -2.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5845   -2.3721   -1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4916    1.3592   -1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8056   -2.0568   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1167   -2.3842    0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4431    2.1602   -0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099    1.4604    1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6946    1.0924   -0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083   -0.1927    1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    2.2929    0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894    1.5623    1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2881   -0.4571   -2.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0108   -1.9900   -1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2513   -2.4341   -0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0598    1.8468    0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5915    1.0677    2.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4243    1.3234    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 28  1  0
 28 27  1  0
 27 26  1  0
 26 24  1  0
 24 25  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 14  1  0
 14 13  1  0
 13 12  1  0
 12 10  1  0
 10 11  2  0
 15  2  1  0
 25 20  1  0
 11  6  1  0
 18  2  1  0
 24 23  1  0
 10  9  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  6
 15 38  1  1
 16 39  1  0
 16 40  1  0
 19 41  1  0
 21 42  1  0
 22 43  1  0
 27 45  1  0
 27 46  1  0
 25 44  1  0
  7 33  1  0
  8 34  1  0
 13 36  1  0
 13 37  1  0
 11 35  1  0
M  END


  Mrv1652309122209292D          

 28 33  0  0  1  0            999 V2000
    3.1203    2.5595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7391    3.1051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0290    3.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2090    4.3302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303    4.4078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4503    5.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0453    5.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4652    6.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2902    6.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6952    5.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2752    5.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5039    5.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5987    6.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8486    7.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3580    3.6507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0681    3.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8881    2.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0495    1.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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  1  6  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
  5 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  6  0  0  0
 20 21  2  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
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0326169

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@]12CO[C@@H]([C@H]1CO[C@]2(O)C1=CC=C2OCOC2=C1)C1=CC=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O8/c21-19-8-23-18(11-1-3-14-16(5-11)26-9-24-14)13(19)7-28-20(19,22)12-2-4-15-17(6-12)27-10-25-15/h1-6,13,18,21-22H,7-10H2/t13-,18-,19-,20-/m1/s1

> <INCHI_KEY>
WQZHIPWFEKLEJM-WNISUXOKSA-N

> <FORMULA>
C20H18O8

> <MOLECULAR_WEIGHT>
386.356

> <EXACT_MASS>
386.10016754

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.10810784406514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aR,4S,6aS)-1,4-bis(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1,6a-diol

> <JCHEM_LOGP>
1.7070069246666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.5674301676951

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.17016204165417

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8518174584546467

> <JCHEM_POLAR_SURFACE_AREA>
95.84000000000002

> <JCHEM_REFRACTIVITY>
92.09420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3aR,4S,6aS)-1,4-bis(2H-1,3-benzodioxol-5-yl)-tetrahydrofuro[3,4-c]furan-1,6a-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  O   UNK     0       5.824   4.778   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.980   5.796   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.654   6.580   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.990   8.083   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.523   8.228   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.307   9.553   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.551  10.895   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.335  12.221   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.875  12.205   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.631  10.863   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.847   9.537   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.141  11.167   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.318  12.697   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.917  13.338   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.135   6.815   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.460   6.031   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.124   4.528   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.559   2.843   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   15   18                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    6                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15    5    2   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17    2   19   20                                             
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   20                                                       
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₈O₈

Average Mass

386.3560 Da

Monoisotopic Mass

386.10017 Da

IUPAC Name

(1R,3aR,4S,6aS)-1,4-bis(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1,6a-diol

Traditional Name

(1R,3aR,4S,6aS)-1,4-bis(2H-1,3-benzodioxol-5-yl)-tetrahydrofuro[3,4-c]furan-1,6a-diol

CAS Registry Number

Not Available

SMILES

O[C@]12CO[C@@H]([C@H]1CO[C@]2(O)C1=CC=C2OCOC2=C1)C1=CC=C2OCOC2=C1

InChI Identifier

InChI=1S/C20H18O8/c21-19-8-23-18(11-1-3-14-16(5-11)26-9-24-14)13(19)7-28-20(19,22)12-2-4-15-17(6-12)27-10-25-15/h1-6,13,18,21-22H,7-10H2/t13-,18-,19-,20-/m1/s1

InChI Key

WQZHIPWFEKLEJM-WNISUXOKSA-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
Gmelina arborea	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
Benzodioxole
Furofuran
Benzenoid
Tetrahydrofuran
Tertiary alcohol
Hemiacetal
Acetal
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
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	1.71	ChemAxon
pKa (Strongest Acidic)	10.17	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	95.84 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	92.09 m³·mol⁻¹	ChemAxon
Polarizability	38.11 Å³	ChemAxon
Number of Rings	6	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

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

162910976

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3ar,4s,6as)-1,4-bis(2h-1,3-benzodioxol-5-yl)-tetrahydrofuro[3,4-c]furan-1,6a-diol (NP0326169)

MOL for NP0326169 ((1r,3ar,4s,6as)-1,4-bis(2h-1,3-benzodioxol-5-yl)-tetrahydrofuro[3,4-c]furan-1,6a-diol)

3D MOL for NP0326169 ((1r,3ar,4s,6as)-1,4-bis(2h-1,3-benzodioxol-5-yl)-tetrahydrofuro[3,4-c]furan-1,6a-diol)

3D SDF for NP0326169 ((1r,3ar,4s,6as)-1,4-bis(2h-1,3-benzodioxol-5-yl)-tetrahydrofuro[3,4-c]furan-1,6a-diol)

3D-SDF for NP0326169 ((1r,3ar,4s,6as)-1,4-bis(2h-1,3-benzodioxol-5-yl)-tetrahydrofuro[3,4-c]furan-1,6a-diol)

PDB for NP0326169 ((1r,3ar,4s,6as)-1,4-bis(2h-1,3-benzodioxol-5-yl)-tetrahydrofuro[3,4-c]furan-1,6a-diol)

3D PDB for NP0326169 ((1r,3ar,4s,6as)-1,4-bis(2h-1,3-benzodioxol-5-yl)-tetrahydrofuro[3,4-c]furan-1,6a-diol)

SMILES for NP0326169 ((1r,3ar,4s,6as)-1,4-bis(2h-1,3-benzodioxol-5-yl)-tetrahydrofuro[3,4-c]furan-1,6a-diol)

INCHI for NP0326169 ((1r,3ar,4s,6as)-1,4-bis(2h-1,3-benzodioxol-5-yl)-tetrahydrofuro[3,4-c]furan-1,6a-diol)

Structure for NP0326169 ((1r,3ar,4s,6as)-1,4-bis(2h-1,3-benzodioxol-5-yl)-tetrahydrofuro[3,4-c]furan-1,6a-diol)

3D Structure for NP0326169 ((1r,3ar,4s,6as)-1,4-bis(2h-1,3-benzodioxol-5-yl)-tetrahydrofuro[3,4-c]furan-1,6a-diol)