NP-MRD: Showing NP-Card for magnovatin B (NP0034703)

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Record Information

Version

2.0

Created at

2021-06-20 18:21:26 UTC

Updated at

2021-06-30 00:05:16 UTC

NP-MRD ID

NP0034703

Secondary Accession Numbers

None

Natural Product Identification

Common Name

magnovatin B

Provided By

JEOL Database JEOL Logo

Description

(1S,2R,3R)-1-(2H-1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-ol belongs to the class of organic compounds known as dibenzylbutane lignans. These are lignan compounds containing a 2,3-dibenzylbutane moiety. magnovatin B is found in Magnolia ovata. magnovatin B was first documented in 2009 (Barros, L. F. L., et al.). Based on a literature review very few articles have been published on (1S,2R,3R)-1-(2H-1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-ol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120213D          

 52 54  0  0  0  0            999 V2000
   -6.1912   -2.6498    3.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212   -1.7355    3.0851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4863   -1.7399    1.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8264   -2.5790    0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1224   -2.5161   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0686   -1.6130   -0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3037   -1.5408   -1.8679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8376   -2.0155   -1.7454 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7776   -3.5349   -1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0569   -1.5894   -2.9535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4085   -2.2136   -4.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1932   -0.0487   -3.1246 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1808    0.2197   -4.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5715    0.7177   -1.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466    1.7834   -1.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685    2.5004   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    2.1376    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166    1.1170   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347    0.3952   -1.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0860    0.9244    0.8079 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524    1.9400    1.8056 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6559    2.7119    1.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7313   -0.7670    0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4250   -0.8262    1.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1464   -0.0369    2.8080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0249    0.8312    2.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5743   -2.5125    4.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0125   -2.4452    2.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8464   -3.6854    3.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6359   -3.2970    0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4047   -3.1827   -1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3531   -0.4997   -2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8244   -2.1261   -2.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2123   -3.8002   -0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0642   -1.9915   -2.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4438   -3.3052   -4.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2811   -1.9653   -5.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4016   -1.8533   -4.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467    0.3518   -3.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1439    2.0547   -1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598    3.3130    0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971   -0.4032   -1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9150   -0.0664    0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010    0.2720    2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200    1.3386    3.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820    1.6000    1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 10  1  0  0  0  0
 10 12  1  0  0  0  0
 18 20  1  0  0  0  0
  7  6  1  0  0  0  0
 20 21  1  0  0  0  0
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  4  3  2  0  0  0  0
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 23  6  1  0  0  0  0
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  2  1  1  0  0  0  0
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  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  1  0  0  0
 10 38  1  1  0  0  0
 12 42  1  6  0  0  0
  5 31  1  0  0  0  0
  4 30  1  0  0  0  0
 23 49  1  0  0  0  0
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  9 35  1  0  0  0  0
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  9 37  1  0  0  0  0
  1 27  1  0  0  0  0
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  1 29  1  0  0  0  0
 26 50  1  0  0  0  0
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M  END

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
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   -3.0686   -1.6130   -0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8376   -2.0155   -1.7454 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0569   -1.5894   -2.9535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4085   -2.2136   -4.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1808    0.2197   -4.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5715    0.7177   -1.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466    1.7834   -1.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685    2.5004   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0166    1.1170   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347    0.3952   -1.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0860    0.9244    0.8079 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524    1.9400    1.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6559    2.7119    1.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7313   -0.7670    0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4250   -0.8262    1.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1464   -0.0369    2.8080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0249    0.8312    2.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0125   -2.4452    2.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202120213D          

 52 54  0  0  0  0            999 V2000
   -6.1912   -2.6498    3.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212   -1.7355    3.0851 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3037   -1.5408   -1.8679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8376   -2.0155   -1.7454 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.5769    1.0860   -3.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1439    2.0547   -1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598    3.3130    0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971   -0.4032   -1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7113    2.6207    1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7686    1.4561    2.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9150   -0.0664    0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010    0.2720    2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200    1.3386    3.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820    1.6000    1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 10  1  0  0  0  0
 10 12  1  0  0  0  0
 18 20  1  0  0  0  0
  7  6  1  0  0  0  0
 20 21  1  0  0  0  0
  6  5  2  0  0  0  0
 21 22  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  2  0  0  0  0
 22 17  1  0  0  0  0
 24 23  2  0  0  0  0
 23  6  1  0  0  0  0
 14 15  2  0  0  0  0
 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
 10 11  1  0  0  0  0
 17 16  2  0  0  0  0
  8  9  1  0  0  0  0
 24  3  1  0  0  0  0
 16 15  1  0  0  0  0
 14 19  1  0  0  0  0
  3  2  1  0  0  0  0
 19 18  2  0  0  0  0
 24 25  1  0  0  0  0
 14 12  1  0  0  0  0
  2  1  1  0  0  0  0
  7  8  1  0  0  0  0
 25 26  1  0  0  0  0
 16 45  1  0  0  0  0
 19 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 15 44  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  1  0  0  0
 10 38  1  1  0  0  0
 12 42  1  6  0  0  0
  5 31  1  0  0  0  0
  4 30  1  0  0  0  0
 23 49  1  0  0  0  0
 13 43  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034703

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C1=C([H])C([H])=C2OC([H])([H])OC2=C1[H])[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O5/c1-13(9-15-5-7-17(23-3)19(10-15)24-4)14(2)21(22)16-6-8-18-20(11-16)26-12-25-18/h5-8,10-11,13-14,21-22H,9,12H2,1-4H3/t13-,14-,21+/m1/s1

> <INCHI_KEY>
NJZFDQRQCKAWQT-LKBUQDJMSA-N

> <FORMULA>
C21H26O5

> <MOLECULAR_WEIGHT>
358.434

> <EXACT_MASS>
358.178023937

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.12849940036553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,3R)-1-(2H-1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-ol

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
4.12781763

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.165096527105817

> <JCHEM_PKA_STRONGEST_BASIC>
-3.163986779043915

> <JCHEM_POLAR_SURFACE_AREA>
57.150000000000006

> <JCHEM_REFRACTIVITY>
98.8272

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
magnovatin B

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
   -6.1912   -2.6498    3.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212   -1.7355    3.0851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4863   -1.7399    1.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8264   -2.5790    0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1224   -2.5161   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0686   -1.6130   -0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3037   -1.5408   -1.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8376   -2.0155   -1.7454 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7776   -3.5349   -1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0569   -1.5894   -2.9535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4085   -2.2136   -4.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1932   -0.0487   -3.1246 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1808    0.2197   -4.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5715    0.7177   -1.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466    1.7834   -1.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685    2.5004   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    2.1376    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166    1.1170   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347    0.3952   -1.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0860    0.9244    0.8079 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524    1.9400    1.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6559    2.7119    1.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7313   -0.7670    0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4250   -0.8262    1.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1464   -0.0369    2.8080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0249    0.8312    2.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5743   -2.5125    4.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0125   -2.4452    2.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8464   -3.6854    3.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6359   -3.2970    0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4047   -3.1827   -1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3531   -0.4997   -2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8244   -2.1261   -2.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3955   -1.5694   -0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588   -3.8885   -1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274   -4.0863   -2.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123   -3.8002   -0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0642   -1.9915   -2.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4438   -3.3052   -4.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2811   -1.9653   -5.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4016   -1.8533   -4.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467    0.3518   -3.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5769    1.0860   -3.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1439    2.0547   -1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598    3.3130    0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971   -0.4032   -1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7113    2.6207    1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7686    1.4561    2.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9150   -0.0664    0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010    0.2720    2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200    1.3386    3.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820    1.6000    1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 10  1  0
 10 12  1  0
 18 20  1  0
  7  6  1  0
 20 21  1  0
  6  5  2  0
 21 22  1  0
  5  4  1  0
  4  3  2  0
 22 17  1  0
 24 23  2  0
 23  6  1  0
 14 15  2  0
 12 13  1  0
 17 18  1  0
 10 11  1  0
 17 16  2  0
  8  9  1  0
 24  3  1  0
 16 15  1  0
 14 19  1  0
  3  2  1  0
 19 18  2  0
 24 25  1  0
 14 12  1  0
  2  1  1  0
  7  8  1  0
 25 26  1  0
 16 45  1  0
 19 46  1  0
 21 47  1  0
 21 48  1  0
 15 44  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  1
 10 38  1  1
 12 42  1  6
  5 31  1  0
  4 30  1  0
 23 49  1  0
 13 43  1  0
 11 39  1  0
 11 40  1  0
 11 41  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 26 50  1  0
 26 51  1  0
 26 52  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.191  -2.650   3.273  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.121  -1.736   3.085  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.486  -1.740   1.867  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.826  -2.579   0.801  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.122  -2.516  -0.405  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.069  -1.613  -0.564  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.304  -1.541  -1.868  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.838  -2.015  -1.745  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.778  -3.535  -1.516  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.057  -1.589  -2.954  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.409  -2.214  -4.281  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.193  -0.049  -3.125  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.181   0.220  -4.125  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.572   0.718  -1.871  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.247   1.783  -1.425  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.069   2.500  -0.266  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.204   2.138   0.423  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.017   1.117  -0.009  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.735   0.395  -1.150  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.086   0.924   0.808  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.852   1.940   1.806  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.656   2.712   1.569  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.731  -0.767   0.504  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.425  -0.826   1.719  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.146  -0.037   2.808  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.025   0.831   2.722  0.00  0.00           C+0
HETATM   27  H   UNK     0      -6.574  -2.513   4.289  0.00  0.00           H+0
HETATM   28  H   UNK     0      -7.013  -2.445   2.578  0.00  0.00           H+0
HETATM   29  H   UNK     0      -5.846  -3.685   3.186  0.00  0.00           H+0
HETATM   30  H   UNK     0      -5.636  -3.297   0.875  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.405  -3.183  -1.217  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.353  -0.500  -2.205  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.824  -2.126  -2.636  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.396  -1.569  -0.846  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.259  -3.889  -1.514  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.327  -4.086  -2.285  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.212  -3.800  -0.547  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.064  -1.992  -2.772  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.444  -3.305  -4.223  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.281  -1.965  -5.095  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.402  -1.853  -4.568  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.747   0.352  -3.522  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.577   1.086  -3.928  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.144   2.055  -1.979  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.560   3.313   0.082  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.397  -0.403  -1.470  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.711   2.621   1.821  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.769   1.456   2.785  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.915  -0.066   0.365  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.101   0.272   2.539  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.920   1.339   3.686  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.182   1.600   1.958  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    3    1                                                       
CONECT    3    4   24    2                                                  
CONECT    4    5    3   30                                                  
CONECT    5    6    4   31                                                  
CONECT    6    7    5   23                                                  
CONECT    7    6    8   32   33                                             
CONECT    8   10    9    7   34                                             
CONECT    9    8   35   36   37                                             
CONECT   10    8   12   11   38                                             
CONECT   11   10   39   40   41                                             
CONECT   12   10   13   14   42                                             
CONECT   13   12   43                                                       
CONECT   14   15   19   12                                                  
CONECT   15   14   16   44                                                  
CONECT   16   17   15   45                                                  
CONECT   17   22   18   16                                                  
CONECT   18   20   17   19                                                  
CONECT   19   14   18   46                                                  
CONECT   20   18   21                                                       
CONECT   21   20   22   47   48                                             
CONECT   22   21   17                                                       
CONECT   23   24    6   49                                                  
CONECT   24   23    3   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   50   51   52                                             
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32    7                                                            
CONECT   33    7                                                            
CONECT   34    8                                                            
CONECT   35    9                                                            
CONECT   36    9                                                            
CONECT   37    9                                                            
CONECT   38   10                                                            
CONECT   39   11                                                            
CONECT   40   11                                                            
CONECT   41   11                                                            
CONECT   42   12                                                            
CONECT   43   13                                                            
CONECT   44   15                                                            
CONECT   45   16                                                            
CONECT   46   19                                                            
CONECT   47   21                                                            
CONECT   48   21                                                            
CONECT   49   23                                                            
CONECT   50   26                                                            
CONECT   51   26                                                            
CONECT   52   26                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

RDKit          3D

52 54  0  0  0  0  0  0  0  0999 V2000
   -6.1912   -2.6498    3.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212   -1.7355    3.0851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4863   -1.7399    1.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8264   -2.5790    0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1224   -2.5161   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0686   -1.6130   -0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3037   -1.5408   -1.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4085   -2.2136   -4.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1932   -0.0487   -3.1246 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1808    0.2197   -4.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0685    2.5004   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    2.1376    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166    1.1170   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347    0.3952   -1.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0860    0.9244    0.8079 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524    1.9400    1.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6559    2.7119    1.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7313   -0.7670    0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4250   -0.8262    1.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1464   -0.0369    2.8080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0249    0.8312    2.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5743   -2.5125    4.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0125   -2.4452    2.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8464   -3.6854    3.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6359   -3.2970    0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4047   -3.1827   -1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3531   -0.4997   -2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8244   -2.1261   -2.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3955   -1.5694   -0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588   -3.8885   -1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274   -4.0863   -2.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123   -3.8002   -0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0642   -1.9915   -2.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4438   -3.3052   -4.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2811   -1.9653   -5.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4016   -1.8533   -4.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467    0.3518   -3.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5769    1.0860   -3.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1439    2.0547   -1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598    3.3130    0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971   -0.4032   -1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7113    2.6207    1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7686    1.4561    2.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9150   -0.0664    0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010    0.2720    2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200    1.3386    3.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820    1.6000    1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 10  1  0
 10 12  1  0
 18 20  1  0
  7  6  1  0
 20 21  1  0
  6  5  2  0
 21 22  1  0
  5  4  1  0
  4  3  2  0
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 24 23  2  0
 23  6  1  0
 14 15  2  0
 12 13  1  0
 17 18  1  0
 10 11  1  0
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  8  9  1  0
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  3  2  1  0
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 24 25  1  0
 14 12  1  0
  2  1  1  0
  7  8  1  0
 25 26  1  0
 16 45  1  0
 19 46  1  0
 21 47  1  0
 21 48  1  0
 15 44  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  1
 10 38  1  1
 12 42  1  6
  5 31  1  0
  4 30  1  0
 23 49  1  0
 13 43  1  0
 11 39  1  0
 11 40  1  0
 11 41  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 26 50  1  0
 26 51  1  0
 26 52  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₆O₅

Average Mass

358.4340 Da

Monoisotopic Mass

358.17802 Da

IUPAC Name

(1S,2R,3R)-1-(2H-1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-ol

Traditional Name

magnovatin B

CAS Registry Number

Not Available

SMILES

[H]O[C@]([H])(C1=C([H])C([H])=C2OC([H])([H])OC2=C1[H])[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C1[H]

InChI Identifier

InChI=1S/C21H26O5/c1-13(9-15-5-7-17(23-3)19(10-15)24-4)14(2)21(22)16-6-8-18-20(11-16)26-12-25-18/h5-8,10-11,13-14,21-22H,9,12H2,1-4H3/t13-,14-,21+/m1/s1

InChI Key

NJZFDQRQCKAWQT-LKBUQDJMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Magnolia ovata	JEOL database	Barros, L. F. L., et al, J. Nat. Prod. 72, 1529 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzylbutane lignans. These are lignan compounds containing a 2,3-dibenzylbutane moiety.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Dibenzylbutane lignans

Sub Class

Not Available

Direct Parent

Dibenzylbutane lignans

Alternative Parents

Substituents

Dibenzylbutane lignan skeleton
Dimethoxybenzene
O-dimethoxybenzene
Benzodioxole
Phenylpropane
Methoxybenzene
Anisole
Phenol ether
Phenoxy compound
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Acetal
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic alcohol
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	3.81	ALOGPS
logP	4.13	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	14.17	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	57.15 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	98.83 m³·mol⁻¹	ChemAxon
Polarizability	39.13 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

58838678

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44254702

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Barros, L. F. L., et al. (2009). Barros, L. F. L., et al, J. Nat. Prod. 72, 1529 (2009). J. Nat. Prod..

Showing NP-Card for magnovatin B (NP0034703)

MOL for NP0034703 (magnovatin B)

3D MOL for NP0034703 (magnovatin B)

3D SDF for NP0034703 (magnovatin B)

3D-SDF for NP0034703 (magnovatin B)

PDB for NP0034703 (magnovatin B)

3D PDB for NP0034703 (magnovatin B)

SMILES for NP0034703 (magnovatin B)

INCHI for NP0034703 (magnovatin B)

Structure for NP0034703 (magnovatin B)

3D Structure for NP0034703 (magnovatin B)