NP-MRD: Showing NP-Card for 4-{7-[hydroxy({5-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl]-4-(hydroxymethyl)oxolan-3-yl})methyl]-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl}-2-methoxyphenol (NP0240772)

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Record Information

Version

2.0

Created at

2022-09-07 00:40:40 UTC

Updated at

2022-09-07 00:40:40 UTC

NP-MRD ID

NP0240772

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-{7-[hydroxy({5-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl]-4-(hydroxymethyl)oxolan-3-yl})methyl]-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl}-2-methoxyphenol

Description

4-{7-[Hydroxy({5-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl]-4-(hydroxymethyl)oxolan-3-yl})methyl]-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl}-2-methoxyphenol belongs to the class of organic compounds known as 7,9'-epoxylignans. These are lignans that contain the 7,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries a phenyl group, a methyl group, and a benzyl group at the 2-, 3-, 4-position, respectively. 4-{7-[hydroxy({5-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl]-4-(hydroxymethyl)oxolan-3-yl})methyl]-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl}-2-methoxyphenol is found in Cynara cardunculus. 4-{7-[Hydroxy({5-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl]-4-(hydroxymethyl)oxolan-3-yl})methyl]-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl}-2-methoxyphenol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191515362D          

 55 61  0  0  0  0            999 V2000
   -5.4437    1.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9588    0.5227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2943   -0.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8094   -0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1450   -1.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9655   -1.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4504   -1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1148   -0.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5997    0.3502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6601   -2.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8396   -2.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3546   -2.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5342   -2.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0492   -3.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848   -4.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053   -4.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5408   -5.0755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3613   -5.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6902   -3.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5107   -3.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9956   -3.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8161   -3.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3010   -2.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288   -3.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438   -4.0631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -1.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862   -2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5269   -3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553   -3.8295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 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  2  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
 16 19  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 24  1  0  0  0  0
 24 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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 38 45  1  0  0  0  0
 45 46  2  0  0  0  0
 33 46  1  0  0  0  0
 43 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
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 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 52 55  2  0  0  0  0
 47 55  1  0  0  0  0
M  END

     RDKit          3D

 99105  0  0  0  0  0  0  0  0999 V2000
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  -11.7467    0.4303   -0.9996 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2400    0.1143    0.8905 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.8753    0.0226    1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352    0.6279    1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301   -0.0246    1.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048    0.6517    1.7979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4042    1.9064    2.3294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5958    0.6671    0.4382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3764   -0.7070   -0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8841   -0.7453   -0.7373 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2872    0.5814   -0.8679 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6443    0.8054   -1.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959    1.8711   -2.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1677    2.1454   -2.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4290    3.1968   -3.4729 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3951    4.0515   -3.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096    1.3415   -2.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9813    0.2890   -1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921    0.0292   -0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0545   -0.4890   -0.9155 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3828   -1.0780   -0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3570   -1.6267   -1.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3975   -2.3655   -1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -2.5625    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5552    1.1450   -1.7586 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.5079    1.6120   -2.6302 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7909   -0.5232    1.7392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -1.3349    2.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180   -1.9832    1.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992   -3.2928    2.3324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0357   -4.0488    2.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9909   -1.2775    1.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2199   -1.9333    1.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8595    4.4896   -3.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    3.3890   -4.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7856    4.7819   -4.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1815   -2.8117   -1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004191515362D          

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 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 52 55  2  0  0  0  0
 47 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0240772

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)C1OC2=CC(=CC(OC)=C2OC1CO)C(O)C1COC(C1CO)C1=CC(OC)=C2OC(CO)C(OC2=C1)C1=CC=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H44O15/c1-47-27-9-19(5-7-25(27)44)37-33(16-42)54-39-29(49-3)11-21(12-31(39)52-37)35(46)24-18-51-36(23(24)15-41)22-13-30(50-4)40-32(14-22)53-38(34(17-43)55-40)20-6-8-26(45)28(10-20)48-2/h5-14,23-24,33-38,41-46H,15-18H2,1-4H3

> <INCHI_KEY>
YLNCNNXPZVAHAL-UHFFFAOYSA-N

> <FORMULA>
C40H44O15

> <MOLECULAR_WEIGHT>
764.777

> <EXACT_MASS>
764.268020717

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
79.93461973330217

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{7-[hydroxy({5-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl]-4-(hydroxymethyl)oxolan-3-yl})methyl]-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl}-2-methoxyphenol

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
2.1347889849999993

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.209090332094188

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.60708355494817

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6413706528923573

> <JCHEM_POLAR_SURFACE_AREA>
204.44999999999996

> <JCHEM_REFRACTIVITY>
193.94209999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{7-[hydroxy({5-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl]-4-(hydroxymethyl)oxolan-3-yl})methyl]-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl}-2-methoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0     -10.162   2.222   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -9.256   0.976   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -9.883  -0.431   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.978  -1.677   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.604  -3.084   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.136  -3.245   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.041  -1.999   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -11.414  -0.592   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -12.320   0.654   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -8.699  -4.330   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -7.167  -4.169   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -6.262  -5.415   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.730  -5.254   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.825  -6.500   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.452  -7.906   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.983  -8.067   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.610  -9.474   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -8.141  -9.635   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.888  -6.822   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -8.420  -6.983   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -9.325  -5.737   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.857  -5.898   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -11.762  -4.652   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.294  -6.339   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.389  -7.584   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.667  -4.932   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.437  -3.598   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.407  -2.454   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.161  -4.612   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.983  -5.642   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.663  -7.148   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    5   11   21                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   12   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   10   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   14   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   26   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   29   34   46                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39   45                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   44   47                                                  
CONECT   44   43   45                                                       
CONECT   45   44   38   46                                                  
CONECT   46   45   33                                                       
CONECT   47   43   48   55                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   55                                                  
CONECT   53   52   54                                                       
CONECT   54   53                                                            
CONECT   55   52   47                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₄O₁₅

Average Mass

764.7770 Da

Monoisotopic Mass

764.26802 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)C1OC2=CC(=CC(OC)=C2OC1CO)C(O)C1COC(C1CO)C1=CC(OC)=C2OC(CO)C(OC2=C1)C1=CC=C(O)C(OC)=C1

InChI Identifier

InChI=1S/C40H44O15/c1-47-27-9-19(5-7-25(27)44)37-33(16-42)54-39-29(49-3)11-21(12-31(39)52-37)35(46)24-18-51-36(23(24)15-41)22-13-30(50-4)40-32(14-22)53-38(34(17-43)55-40)20-6-8-26(45)28(10-20)48-2/h5-14,23-24,33-38,41-46H,15-18H2,1-4H3

InChI Key

YLNCNNXPZVAHAL-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
Cynara cardunculus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7,9'-epoxylignans. These are lignans that contain the 7,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries a phenyl group, a methyl group, and a benzyl group at the 2-, 3-, 4-position, respectively.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Tetrahydrofuran lignans

Direct Parent

7,9'-epoxylignans

Alternative Parents

Substituents

7,9p-epoxylignan
2-phenylbenzo-1,4-dioxane
Phenylbenzodioxane
Benzo-1,4-dioxane
Benzodioxane
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Para-dioxin
Tetrahydrofuran
Secondary alcohol
Ether
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Aromatic alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Alcohol
Primary alcohol
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	3.16	ALOGPS
logP	2.13	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	9.61	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	204.45 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	193.94 m³·mol⁻¹	ChemAxon
Polarizability	79.93 Å³	ChemAxon
Number of Rings	7	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

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 4-{7-[hydroxy({5-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl]-4-(hydroxymethyl)oxolan-3-yl})methyl]-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl}-2-methoxyphenol (NP0240772)

MOL for NP0240772 (4-{7-[hydroxy({5-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl]-4-(hydroxymethyl)oxolan-3-yl})methyl]-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl}-2-methoxyphenol)

3D MOL for NP0240772 (4-{7-[hydroxy({5-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl]-4-(hydroxymethyl)oxolan-3-yl})methyl]-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl}-2-methoxyphenol)

3D SDF for NP0240772 (4-{7-[hydroxy({5-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl]-4-(hydroxymethyl)oxolan-3-yl})methyl]-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl}-2-methoxyphenol)

3D-SDF for NP0240772 (4-{7-[hydroxy({5-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl]-4-(hydroxymethyl)oxolan-3-yl})methyl]-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl}-2-methoxyphenol)

PDB for NP0240772 (4-{7-[hydroxy({5-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl]-4-(hydroxymethyl)oxolan-3-yl})methyl]-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl}-2-methoxyphenol)

3D PDB for NP0240772 (4-{7-[hydroxy({5-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl]-4-(hydroxymethyl)oxolan-3-yl})methyl]-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl}-2-methoxyphenol)

SMILES for NP0240772 (4-{7-[hydroxy({5-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl]-4-(hydroxymethyl)oxolan-3-yl})methyl]-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl}-2-methoxyphenol)

INCHI for NP0240772 (4-{7-[hydroxy({5-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl]-4-(hydroxymethyl)oxolan-3-yl})methyl]-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl}-2-methoxyphenol)

Structure for NP0240772 (4-{7-[hydroxy({5-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl]-4-(hydroxymethyl)oxolan-3-yl})methyl]-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl}-2-methoxyphenol)

3D Structure for NP0240772 (4-{7-[hydroxy({5-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl]-4-(hydroxymethyl)oxolan-3-yl})methyl]-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl}-2-methoxyphenol)