NP-MRD: Showing NP-Card for 2-{4-[(1r,3as,4r,6as)-4-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol (NP0242934)

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Record Information

Version

2.0

Created at

2022-09-07 03:22:47 UTC

Updated at

2022-09-07 03:22:47 UTC

NP-MRD ID

NP0242934

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{4-[(1r,3as,4r,6as)-4-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol

Description

Hedyotisol A 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. Based on a literature review very few articles have been published on Hedyotisol A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072205222D          

 58 63  0  0  1  0            999 V2000
   -5.0125    6.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2055    6.0069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9505    5.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1436    5.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8886    4.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817    4.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296    4.7077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3788    2.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1857    2.8684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0198    3.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648    2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422    2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942    2.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4012    2.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4849   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -1.0799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5692    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -1.3349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8242   -2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312   -2.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861   -3.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931   -3.2472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2451   -2.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   -3.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890   -4.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3960   -4.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9480   -4.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550   -4.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6509   -5.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4579   -5.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989   -6.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3538   -6.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8018   -7.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9948   -7.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4428   -7.8819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399   -6.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9329   -6.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780   -5.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919   -5.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -3.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751   -4.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -3.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -2.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619    0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    1.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238    1.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6759    1.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4407    3.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2476    3.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5026    4.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3096    4.7807    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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 46  2  0  0  0  0
 38 46  1  0  0  0  0
 31 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 47 50  2  0  0  0  0
 26 50  1  0  0  0  0
 17 51  1  0  0  0  0
 51 52  2  0  0  0  0
 12 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
  5 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
  3 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

     RDKit          3D

108113  0  0  0  0  0  0  0  0999 V2000
   10.3618    2.2573   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1834    1.3351   -1.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0040   -0.0214   -1.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9286   -0.6138   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7654   -1.9637   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6615   -2.7038    0.1296 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0126   -3.4408   -0.8898 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7366   -1.8313    0.9050 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3233   -1.4418    2.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3369   -0.9663    3.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1519   -0.8521    0.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8252   -0.5127    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4873    0.6429    0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4905    1.3944    1.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1122    2.5676    2.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1526    0.9945    0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1515    0.2670    0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7513    0.6606    0.5326 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3847    1.0085    1.8269 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162    1.0568    1.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5014    0.1399    0.7909 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7663   -0.4121    0.1840 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4410   -0.4701   -1.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7565    0.1650   -1.5110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862    0.8890   -0.3838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5899    0.9362   -0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3486   -0.1926   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7359   -0.1436   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8427   -2.5155   -0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3627    1.0371   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7190    1.1254    0.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7004    1.4063   -0.8032 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1906    2.8380   -0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2099    3.0051   -1.6889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7883    0.4272   -1.0062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3016   -0.7735   -1.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7183    0.2148    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5328    0.7554    1.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5051    0.4910    2.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6187   -0.2806    2.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5857   -0.5379    3.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8017   -0.8264    0.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9323   -1.5971    0.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1079   -2.1481   -0.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8414   -0.5645   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5847    2.1844    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2351    3.3815    0.5158 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5038   -0.8694   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8248   -1.2866   -0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1514   -2.4369   -1.0831 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6986   -2.7598   -1.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9958   -0.2147   -2.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9458    3.1536    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5919    2.6337   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2381    0.0133    0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1059   -3.4826    0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9804   -2.8223   -1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8387   -2.5055    1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1639   -0.7557    2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7569   -2.4122    2.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130   -1.6916    3.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9837    3.1229    2.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3860    2.2929    2.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5538    3.2573    1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9251    1.8975    1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088    1.5377   -0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3988    0.6766    2.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5307    3.9289   -1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.2824   -1.3138   -1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0048   -2.7845   -0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2304   -2.7049   -1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9902   -0.9964   -1.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0242934

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)C(O)C(CO)OC1=C(OC)C=C(C=C1OC)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2C1=CC(OC)=C(OC(CO)C(O)C2=CC=C(O)C(OC)=C2)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H50O16/c1-49-29-11-21(7-9-27(29)45)37(47)35(17-43)57-41-31(51-3)13-23(14-32(41)52-4)39-25-19-56-40(26(25)20-55-39)24-15-33(53-5)42(34(16-24)54-6)58-36(18-44)38(48)22-8-10-28(46)30(12-22)50-2/h7-16,25-26,35-40,43-48H,17-20H2,1-6H3/t25-,26-,35?,36?,37?,38?,39+,40+/m1/s1

> <INCHI_KEY>
LSWNERGQFCAXLI-UGQBQGGASA-N

> <FORMULA>
C42H50O16

> <MOLECULAR_WEIGHT>
810.846

> <EXACT_MASS>
810.30988553

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
82.03966107376148

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[(1R,3aS,4R,6aS)-4-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol

> <JCHEM_LOGP>
2.2593384199999997

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.209481426496689

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.607675690788732

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9898435205743867

> <JCHEM_POLAR_SURFACE_AREA>
213.67999999999998

> <JCHEM_REFRACTIVITY>
206.9545999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[(1R,3aS,4R,6aS)-4-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.357  11.533   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -7.850  11.213   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -7.374   9.748   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.868   9.428   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.392   7.964   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.886   7.643   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.855   8.788   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.410   6.179   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.440   5.034   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.947   5.354   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.904   5.859   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.428   4.394   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.079   4.074   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.109   5.218   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.615   4.898   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.555   2.609   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.476   1.465   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.905  -1.246   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.000  -2.492   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.465  -2.016   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.929   0.000   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.834  -1.246   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.929  -2.492   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.405  -3.956   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.911  -4.277   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.387  -5.741   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.894  -6.061   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.924  -4.917   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.357  -6.886   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.833  -8.350   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.339  -8.670   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.370  -7.526   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.876  -7.846   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.815 -10.135   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.321 -10.455   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.785 -11.280   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.260 -12.744   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.230 -13.889   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.724 -13.568   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.693 -14.713   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.248 -12.104   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.741 -11.784   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.266 -10.319   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.278 -10.959   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.851  -6.565   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       1.820  -7.710   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       0.314  -7.390   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.375  -5.101   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.982   1.785   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.458   3.249   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -3.964   3.570   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -4.995   2.425   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.423   6.819   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -7.929   7.139   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -8.405   8.604   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -9.911   8.924   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   57                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   55                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   52                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18   51                                                  
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   18   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   21   26                                                  
CONECT   26   25   27   50                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32   47                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   46                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   43   38                                                       
CONECT   47   31   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   47   26                                                       
CONECT   51   17   52                                                       
CONECT   52   51   12   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53                                                            
CONECT   55    5   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56    3   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₅₀O₁₆

Average Mass

810.8460 Da

Monoisotopic Mass

810.30989 Da

IUPAC Name

2-{4-[(1R,3aS,4R,6aS)-4-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)C(O)C(CO)OC1=C(OC)C=C(C=C1OC)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2C1=CC(OC)=C(OC(CO)C(O)C2=CC=C(O)C(OC)=C2)C(OC)=C1

InChI Identifier

InChI=1S/C42H50O16/c1-49-29-11-21(7-9-27(29)45)37(47)35(17-43)57-41-31(51-3)13-23(14-32(41)52-4)39-25-19-56-40(26(25)20-55-39)24-15-33(53-5)42(34(16-24)54-6)58-36(18-44)38(48)22-8-10-28(46)30(12-22)50-2/h7-16,25-26,35-40,43-48H,17-20H2,1-6H3/t25-,26-,35?,36?,37?,38?,39+,40+/m1/s1

InChI Key

LSWNERGQFCAXLI-UGQBQGGASA-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

Not Available

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
Dimethoxybenzene
M-dimethoxybenzene
Methoxybenzene
Anisole
Phenoxy compound
Furofuran
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Oxolane
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Organic oxygen compound
Hydrocarbon derivative
Aromatic alcohol
Primary alcohol
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	2.26	ChemAxon
pKa (Strongest Acidic)	9.61	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	213.68 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	206.95 m³·mol⁻¹	ChemAxon
Polarizability	82.04 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00030463

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

102080268

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{4-[(1r,3as,4r,6as)-4-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol (NP0242934)

MOL for NP0242934 (2-{4-[(1r,3as,4r,6as)-4-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol)

3D MOL for NP0242934 (2-{4-[(1r,3as,4r,6as)-4-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol)

3D SDF for NP0242934 (2-{4-[(1r,3as,4r,6as)-4-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol)

3D-SDF for NP0242934 (2-{4-[(1r,3as,4r,6as)-4-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol)

PDB for NP0242934 (2-{4-[(1r,3as,4r,6as)-4-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol)

3D PDB for NP0242934 (2-{4-[(1r,3as,4r,6as)-4-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol)

SMILES for NP0242934 (2-{4-[(1r,3as,4r,6as)-4-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol)

INCHI for NP0242934 (2-{4-[(1r,3as,4r,6as)-4-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol)

Structure for NP0242934 (2-{4-[(1r,3as,4r,6as)-4-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol)

3D Structure for NP0242934 (2-{4-[(1r,3as,4r,6as)-4-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol)