NP-MRD: Showing NP-Card for 4-[(3ar,6as)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol (NP0272432)

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Record Information

Version

2.0

Created at

2022-09-08 19:03:31 UTC

Updated at

2022-09-08 19:03:31 UTC

NP-MRD ID

NP0272432

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[(3ar,6as)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol

Description

4-[(3AS,6aR)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol 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. 4-[(3ar,6as)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol is found in Abies pinsapo, Actinidia arguta, Ageratina ligustrina, Allamanda schottii, Artemisia arborescens, Avicennia germinans, Balanophora fungosa, Boltonia asteroides, Bupleurum salicifolium, Carduus tenuiflorus, Cassinia subtropica, Cheirolophus uliginosus, Codonopsis pilosula, Daphne acutiloba, Disynaphia multicrenulata, Eucalyptus globulus, Forsythia intermedia, Forsythia suspensa, Gliricidia sepium, Hibiscus cannabinus, Isatis tinctoria, Jungia polita, Larix kaempferi, Leptadenia arborea, Linum album, Linum flavum, Linum usitatissimum, Magnolia coco, Magnolia denudata, Mantisalca salmantica, Morina chinensis, Olea europaea, Onopordum acaulon, Pandanus odorifer, Phlomoides hamosa, Picea jezoensis, Pluchea sagittalis, Pseudotsuga menziesii, Rhodanthe manglesii, Sesamum indicum, Stellera chamaejasme, Strophanthus gratus, Stuckenia pectinata, Tessaria integrifolia, Thuja occidentalis, Urolepis hecatantha, Valeriana microphylla, Viburnum foetidum and Zantedeschia aethiopica. Based on a literature review very few articles have been published on 4-[(3aS,6aR)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082221032D          

 26 29  0  0  1  0            999 V2000
   -1.1092   -3.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543   -2.8347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473   -2.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417    1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036    2.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585    3.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626    2.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5146    1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    1.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5666   -2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117   -3.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047   -3.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498   -4.0609    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  2  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
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
 11 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
  6 22  1  0  0  0  0
  9 22  1  0  0  0  0
  5 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
    7.1459    1.1810    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1351    0.4450    0.1257 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1168   -0.2769   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8169    0.2685   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7485   -0.5216   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911    0.0751   -0.6458 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8130   -0.4585   -1.8222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4983   -0.8759   -1.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8113   -0.0674   -0.3313 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7193   -0.4241    0.7200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9468    0.4175    0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8450    1.7612    0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9452    2.5996    0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1753    2.1334    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2970    2.9667    0.5752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2819    0.7878    0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5479    0.3473   -0.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6899   -1.0209   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1784   -0.0448    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0775   -0.0958    1.9296 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272    0.3234    1.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5255   -0.3693    0.4089 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8616   -1.8642   -0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1105   -2.4334   -0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1984   -1.6646   -0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4660   -2.2181   -0.3344 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0262    2.2712    0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1460    0.8224    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2812    1.3307    1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7237    1.3408   -0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852    1.1622   -0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682   -0.7603   -2.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092   -1.9520   -1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7793    1.0091   -0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0240   -1.4846    0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9055    2.2054    1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8269    3.6480    1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1700    3.9376    0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7488   -1.2859   -0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3632   -1.6304    0.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0145   -1.2375   -1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2779   -1.0814    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    1.4101    1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8577   -0.0528    2.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307   -1.4630    0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9965   -2.4428   -1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914   -3.5133   -0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5711   -3.2045   -0.5074 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 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 22  1  0
 22 21  1  0
 21 20  1  0
 20 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 25  3  1  0
 22  6  1  0
 19 11  1  0
 10  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
 23 46  1  0
 24 47  1  0
 26 48  1  0
  6 31  1  6
  8 32  1  0
  8 33  1  0
  9 34  1  6
 22 45  1  1
 21 43  1  0
 21 44  1  0
 10 35  1  1
 12 36  1  0
 13 37  1  0
 15 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
M  END


  Mrv1652309082221032D          

 26 29  0  0  1  0            999 V2000
   -1.1092   -3.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543   -2.8347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473   -2.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417    1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036    2.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585    3.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626    2.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5146    1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    1.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5666   -2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117   -3.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047   -3.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498   -4.0609    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  2  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
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
 11 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
  6 22  1  0  0  0  0
  9 22  1  0  0  0  0
  5 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0272432

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)C1OC[C@@H]2[C@@H]1COC2C1=CC=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14+,19?,20?

> <INCHI_KEY>
HGXBRUKMWQGOIE-LWYUSKRHSA-N

> <FORMULA>
C20H22O6

> <MOLECULAR_WEIGHT>
358.39

> <EXACT_MASS>
358.141638428

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.325574572650524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(3aR,6aS)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol

> <JCHEM_LOGP>
2.277759547333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.211776789346292

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.60971679801834

> <JCHEM_PKA_STRONGEST_BASIC>
-3.803528853893933

> <JCHEM_POLAR_SURFACE_AREA>
77.38000000000001

> <JCHEM_REFRACTIVITY>
95.10020000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-[(3aR,6aS)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.071  -6.756   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.595  -5.291   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.088  -4.971   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.388  -3.507   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.894  -3.186   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.370  -1.722   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.465  -0.476   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.834   0.294   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.299   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.775   2.235   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.744   3.379   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.220   4.844   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.727   5.164   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.203   6.629   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.757   4.019   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.264   4.340   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.294   3.195   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.281   2.555   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.204  -0.476   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.299  -1.722   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.834  -1.246   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.924  -4.331   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.449  -5.795   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.942  -6.116   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.466  -7.580   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   23                                                  
CONECT    6    5    7   22                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   22                                                  
CONECT   10    9   11   20                                                  
CONECT   11   10   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   11                                                       
CONECT   20   10   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    6    9                                                  
CONECT   23    5   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24    3   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₂O₆

Average Mass

358.3900 Da

Monoisotopic Mass

358.14164 Da

IUPAC Name

4-[(3aR,6aS)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol

Traditional Name

4-[(3aR,6aS)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)C1OC[C@@H]2[C@@H]1COC2C1=CC=C(O)C(OC)=C1

InChI Identifier

InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14+,19?,20?

InChI Key

HGXBRUKMWQGOIE-LWYUSKRHSA-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
Abies pinsapo	LOTUS Database	35616633
Actinidia arguta	LOTUS Database	35616633
Ageratina ligustrina	LOTUS Database	35616633
Allamanda neriifolia	LOTUS Database	35616633
Artemisia arborescens	LOTUS Database	35616633
Avicennia germinans	LOTUS Database	35616633
Balanophora fungosa	LOTUS Database	35616633
Boltonia asteroides	LOTUS Database	35616633
Bupleurum salicifolium	LOTUS Database	35616633
Carduus tenuiflorus	LOTUS Database	35616633
Cassinia subtropica	LOTUS Database	35616633
Cheirolophus uliginosus	LOTUS Database	35616633
Codonopsis pilosula	LOTUS Database	35616633
Daphne acutiloba	LOTUS Database	35616633
Disynaphia multicrenulata	LOTUS Database	35616633
Eucalyptus globulus	LOTUS Database	35616633
Forsythia intermedia	LOTUS Database	35616633
Forsythia suspensa	LOTUS Database	35616633
Gliricidia sepium	LOTUS Database	35616633
Hibiscus cannabinus	LOTUS Database	35616633
Isatis tinctoria	LOTUS Database	35616633
Jungia polita	LOTUS Database	35616633
Larix kaempferi	LOTUS Database	35616633
Leptadenia arborea	LOTUS Database	35616633
Linum album	LOTUS Database	35616633
Linum flavum	LOTUS Database	35616633
Linum usitatissimum	LOTUS Database	35616633
Magnolia coco	LOTUS Database	35616633
Magnolia denudata	LOTUS Database	35616633
Mantisalca salmantica	LOTUS Database	35616633
Morina chinensis	LOTUS Database	35616633
Olea europaea	LOTUS Database	35616633
Onopordum acaulon	LOTUS Database	35616633
Pandanus odorifer	LOTUS Database	35616633
Phlomoides hamosa	LOTUS Database	35616633
Picea jezoensis	LOTUS Database	35616633
Pluchea sagittalis	LOTUS Database	35616633
Pseudotsuga menziesii	LOTUS Database	35616633
Rhodanthe manglesii	LOTUS Database	35616633
Sesamum indicum	LOTUS Database	35616633
Stellera chamaejasme	LOTUS Database	35616633
Strophanthus gratus	LOTUS Database	35616633
Stuckenia pectinata	LOTUS Database	35616633
Tessaria integrifolia	LOTUS Database	35616633
Thuja occidentalis	LOTUS Database	35616633
Urolepis hecatantha	LOTUS Database	35616633
Valeriana microphylla	LOTUS Database	35616633
Viburnum foetidum	LOTUS Database	35616633
Zantedeschia aethiopica	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
Methoxyphenol
Phenoxy compound
Methoxybenzene
Phenol ether
Furofuran
Anisole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Tetrahydrofuran
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
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	2.28	ChemAxon
pKa (Strongest Acidic)	9.61	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	77.38 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	95.1 m³·mol⁻¹	ChemAxon
Polarizability	37.33 Å³	ChemAxon
Number of Rings	4	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

137705081

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-[(3ar,6as)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol (NP0272432)

MOL for NP0272432 (4-[(3ar,6as)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol)

3D MOL for NP0272432 (4-[(3ar,6as)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol)

3D SDF for NP0272432 (4-[(3ar,6as)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol)

3D-SDF for NP0272432 (4-[(3ar,6as)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol)

PDB for NP0272432 (4-[(3ar,6as)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol)

3D PDB for NP0272432 (4-[(3ar,6as)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol)

SMILES for NP0272432 (4-[(3ar,6as)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol)

INCHI for NP0272432 (4-[(3ar,6as)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol)

Structure for NP0272432 (4-[(3ar,6as)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol)

3D Structure for NP0272432 (4-[(3ar,6as)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol)