NP-MRD: Showing NP-Card for 5-[4-(4-hydroxy-2h-1,3-benzodioxol-5-yl)-3-methoxy-hexahydrofuro[3,4-c]furan-1-yl]-2h-1,3-benzodioxol-4-ol (NP0314453)

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Record Information

Version

2.0

Created at

2022-09-11 12:33:43 UTC

Updated at

2022-09-11 12:33:43 UTC

NP-MRD ID

NP0314453

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-[4-(4-hydroxy-2h-1,3-benzodioxol-5-yl)-3-methoxy-hexahydrofuro[3,4-c]furan-1-yl]-2h-1,3-benzodioxol-4-ol

Description

5-[4-(4-Hydroxy-2H-1,3-benzodioxol-5-yl)-3-methoxy-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-4-ol 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. 5-[4-(4-hydroxy-2h-1,3-benzodioxol-5-yl)-3-methoxy-hexahydrofuro[3,4-c]furan-1-yl]-2h-1,3-benzodioxol-4-ol is found in Callicarpa furfuracea. 5-[4-(4-Hydroxy-2H-1,3-benzodioxol-5-yl)-3-methoxy-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-4-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241505472D          

 30 35  0  0  0  0            999 V2000
    6.5285    1.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1929    2.5392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    2.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    2.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530    3.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7405    3.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2925    4.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0462    4.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600    3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7607    4.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7607    5.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4751    5.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1896    5.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9742    5.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592    4.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9742    4.3180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1896    4.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4751    4.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4751    3.3354    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
    1.1387    0.8555    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    2.1904    0.0000 O   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
    2.6378    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  2  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

     RDKit          3D

 50 55  0  0  0  0  0  0  0  0999 V2000
    0.1831   -2.8621    2.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2370   -2.8814    0.8826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0536   -1.6336    0.3178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4588   -1.9092   -0.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363   -0.9394   -1.0339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6986    0.0508   -0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701    1.2727   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4884    2.1059    0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7990    1.6852    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0433    0.4492   -0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0401   -0.3704   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3972   -1.5643   -1.0455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4325    0.2728    0.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0481    1.5567    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0184    2.2531    0.8621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163   -0.4860   -1.6084 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1794    0.7938   -1.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4243    0.4880   -2.0339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7720   -0.6414   -1.2468 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8195   -0.2729   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7741   -0.3978    1.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8084    0.0457    1.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9123    0.6332    1.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9935    0.7716   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622    0.3255   -0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293    0.4996   -2.1940 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2242    1.4002   -0.2690 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6125    2.0896    0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    1.1684    1.8995 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6025   -1.4111   -0.9892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7927   -2.4839    2.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9873   -2.3792    2.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1799   -3.9382    2.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2110   -0.8106    0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3111   -1.5598   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985    1.6740    0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617    3.0714    0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1385   -2.3803   -1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2012    1.9993   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9919    1.5440    0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4212   -0.7379   -2.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5537    0.9318   -0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465   -1.2554   -2.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458   -0.8309    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7624   -0.0584    2.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4598    0.2013   -2.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6857    2.1826    1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0384    3.0307    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5403   -2.3892   -1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 30  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 29  1  0
 29 28  1  0
 28 27  1  0
 27 24  1  0
 24 25  2  0
 25 26  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 15  1  0
 15 14  1  0
 14 13  1  0
 13 10  1  0
 10 11  2  0
 11 12  1  0
 30  3  1  0
 25 20  1  0
 11  6  1  0
 30 16  1  0
 24 23  1  0
 10  9  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  1
  5 35  1  6
 16 41  1  6
 17 42  1  0
 17 43  1  0
 19 44  1  6
 30 50  1  6
 21 45  1  0
 22 46  1  0
 28 48  1  0
 28 49  1  0
 26 47  1  0
  7 36  1  0
  8 37  1  0
 14 39  1  0
 14 40  1  0
 12 38  1  0
M  END


  Mrv1533004241505472D          

 30 35  0  0  0  0            999 V2000
    6.5285    1.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1929    2.5392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    2.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    2.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530    3.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7405    3.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2925    4.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0462    4.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600    3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7607    4.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7607    5.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4751    5.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1896    5.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9742    5.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592    4.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9742    4.3180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1896    4.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4751    4.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4751    3.3354    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
    1.1387    0.8555    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    2.1904    0.0000 O   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
    2.6378    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  2  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0314453

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1OC(C2COC(C12)C1=CC=C2OCOC2=C1O)C1=CC=C2OCOC2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O9/c1-24-21-14-11(17(30-21)9-2-4-12-19(15(9)22)28-7-26-12)6-25-18(14)10-3-5-13-20(16(10)23)29-8-27-13/h2-5,11,14,17-18,21-23H,6-8H2,1H3

> <INCHI_KEY>
IWGPJLVPCLTIJF-UHFFFAOYSA-N

> <FORMULA>
C21H20O9

> <MOLECULAR_WEIGHT>
416.382

> <EXACT_MASS>
416.110732224

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.60359575216914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[4-(4-hydroxy-2H-1,3-benzodioxol-5-yl)-6-methoxy-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-4-ol

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
2.223643267

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.713144609734396

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.111084604652005

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7365904147358022

> <JCHEM_POLAR_SURFACE_AREA>
105.07000000000002

> <JCHEM_REFRACTIVITY>
99.28190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[4-(4-hydroxy-2H-1,3-benzodioxol-5-yl)-6-methoxy-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-4-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      12.187   3.333   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      11.560   4.740   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.029   4.901   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.998   3.756   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.752   5.914   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.982   7.248   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.013   8.393   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.420   7.766   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.259   6.235   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.753   8.536   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.753  10.076   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.087  10.846   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.421  10.076   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.885  10.552   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      15.790   9.306   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      14.885   8.060   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      13.421   8.536   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.087   7.766   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.087   6.226   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.924   5.923   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    3    6                                                  
CONECT   11    9   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   14   19                                                  
CONECT   19   18   11   20                                                  
CONECT   20   19                                                            
CONECT   21    5   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   24   29                                                  
CONECT   29   28   21   30                                                  
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₀O₉

Average Mass

416.3820 Da

Monoisotopic Mass

416.11073 Da

IUPAC Name

5-[4-(4-hydroxy-2H-1,3-benzodioxol-5-yl)-6-methoxy-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-4-ol

Traditional Name

5-[4-(4-hydroxy-2H-1,3-benzodioxol-5-yl)-6-methoxy-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-4-ol

CAS Registry Number

Not Available

SMILES

COC1OC(C2COC(C12)C1=CC=C2OCOC2=C1O)C1=CC=C2OCOC2=C1O

InChI Identifier

InChI=1S/C21H20O9/c1-24-21-14-11(17(30-21)9-2-4-12-19(15(9)22)28-7-26-12)6-25-18(14)10-3-5-13-20(16(10)23)29-8-27-13/h2-5,11,14,17-18,21-23H,6-8H2,1H3

InChI Key

IWGPJLVPCLTIJF-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
Callicarpa furfuracea	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
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Tetrahydrofuran
Acetal
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxygen 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	1.73	ALOGPS
logP	2.22	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	9.11	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	105.07 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	99.28 m³·mol⁻¹	ChemAxon
Polarizability	40.6 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-[4-(4-hydroxy-2h-1,3-benzodioxol-5-yl)-3-methoxy-hexahydrofuro[3,4-c]furan-1-yl]-2h-1,3-benzodioxol-4-ol (NP0314453)

MOL for NP0314453 (5-[4-(4-hydroxy-2h-1,3-benzodioxol-5-yl)-3-methoxy-hexahydrofuro[3,4-c]furan-1-yl]-2h-1,3-benzodioxol-4-ol)

3D MOL for NP0314453 (5-[4-(4-hydroxy-2h-1,3-benzodioxol-5-yl)-3-methoxy-hexahydrofuro[3,4-c]furan-1-yl]-2h-1,3-benzodioxol-4-ol)

3D SDF for NP0314453 (5-[4-(4-hydroxy-2h-1,3-benzodioxol-5-yl)-3-methoxy-hexahydrofuro[3,4-c]furan-1-yl]-2h-1,3-benzodioxol-4-ol)

3D-SDF for NP0314453 (5-[4-(4-hydroxy-2h-1,3-benzodioxol-5-yl)-3-methoxy-hexahydrofuro[3,4-c]furan-1-yl]-2h-1,3-benzodioxol-4-ol)

PDB for NP0314453 (5-[4-(4-hydroxy-2h-1,3-benzodioxol-5-yl)-3-methoxy-hexahydrofuro[3,4-c]furan-1-yl]-2h-1,3-benzodioxol-4-ol)

3D PDB for NP0314453 (5-[4-(4-hydroxy-2h-1,3-benzodioxol-5-yl)-3-methoxy-hexahydrofuro[3,4-c]furan-1-yl]-2h-1,3-benzodioxol-4-ol)

SMILES for NP0314453 (5-[4-(4-hydroxy-2h-1,3-benzodioxol-5-yl)-3-methoxy-hexahydrofuro[3,4-c]furan-1-yl]-2h-1,3-benzodioxol-4-ol)

INCHI for NP0314453 (5-[4-(4-hydroxy-2h-1,3-benzodioxol-5-yl)-3-methoxy-hexahydrofuro[3,4-c]furan-1-yl]-2h-1,3-benzodioxol-4-ol)

Structure for NP0314453 (5-[4-(4-hydroxy-2h-1,3-benzodioxol-5-yl)-3-methoxy-hexahydrofuro[3,4-c]furan-1-yl]-2h-1,3-benzodioxol-4-ol)

3D Structure for NP0314453 (5-[4-(4-hydroxy-2h-1,3-benzodioxol-5-yl)-3-methoxy-hexahydrofuro[3,4-c]furan-1-yl]-2h-1,3-benzodioxol-4-ol)