NP-MRD: Showing NP-Card for (+)-Magnone A (NP0083145)

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Record Information

Version

2.0

Created at

2022-04-29 04:11:01 UTC

Updated at

2022-04-29 04:11:02 UTC

NP-MRD ID

NP0083145

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Magnone A

Description

MAGNONE A 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. (+)-Magnone A is found in Magnolia biondii, Magnolia fargesii and Zanthoxylum simulans. (+)-Magnone A was first documented in 2007 (PMID: 17450503). Based on a literature review a small amount of articles have been published on MAGNONE A (PMID: 26857182) (PMID: 32478640) (PMID: 24956821) (PMID: 21087864).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292206112D          

 29 31  0  0  1  0            999 V2000
    2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546   -3.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479   -5.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275   -5.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425   -4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -4.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5919   -6.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7714   -6.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329   -6.0783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8973   -6.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1019   -2.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  4  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  1  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 10 26  1  1  0  0  0
 26 27  1  0  0  0  0
  1 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

     RDKit          3D

 55 57  0  0  0  0  0  0  0  0999 V2000
    8.0811    0.8045   -0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0773    0.5282    0.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7668    0.4220   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4133    0.5815   -1.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1148    0.4782   -1.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    0.1982   -1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283    0.0623   -1.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4867    0.1777   -2.6146 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -0.1888   -0.4187 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4904    0.9611    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5956    1.6452    0.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304    0.7680   -0.5250 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6707    0.4258    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7670    0.2845    1.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9753   -0.0580    2.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1279   -0.2737    1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3373   -0.6089    1.9693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7686   -0.8183    3.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0455   -0.1329    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1983   -0.3496   -0.6837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1483   -0.2265   -2.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8409    0.2058   -0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6478   -0.4715   -0.9285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8438   -0.7099   -2.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1535   -1.8084   -2.8609 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4664    0.0355    0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786    0.1440    0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1347   -0.0096    2.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1637   -0.2881    3.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0532    0.6280   -0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9076    0.1509   -1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0668    1.8848   -1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1490    0.8046   -2.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405    0.6027   -3.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0437   -1.0444    0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4159    1.6189    0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3952    0.6493    1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210    1.2547   -1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920    0.4407    2.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0511   -0.1693    3.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2182   -0.1656    3.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6291   -1.8615    3.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8533   -0.5295    3.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1384    0.8314   -2.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1122   -0.6455   -2.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2746   -0.7157   -2.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8169    0.3074   -1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229   -1.3339   -0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6662    0.1885   -3.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769   -0.8909   -2.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351   -2.5873   -3.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126   -0.1983    1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4421    0.5728    3.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6305   -0.3344    4.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6665   -1.2367    2.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0
 17 16  1  0
 16 15  2  0
 15 14  1  0
 14 13  2  0
 13 22  1  0
 22 19  2  0
 19 20  1  0
 20 21  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9 23  1  0
 23 24  1  0
 24 25  1  0
  9  7  1  0
  7  8  2  0
  7  6  1  0
  6 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27  3  2  0
  3  2  1  0
  2  1  1  0
  3  4  1  0
  4  5  2  0
 19 16  1  0
 23 12  1  0
  5  6  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 15 40  1  0
 14 39  1  0
 22 47  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 12 38  1  6
 10 36  1  0
 10 37  1  0
  9 35  1  1
 23 48  1  1
 24 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 29 53  1  0
 29 54  1  0
 29 55  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
M  END


  Mrv1652304292206112D          

 29 31  0  0  1  0            999 V2000
    2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546   -3.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479   -5.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275   -5.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425   -4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -4.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5919   -6.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7714   -6.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329   -6.0783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8973   -6.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1019   -2.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  4  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  1  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 10 26  1  1  0  0  0
 26 27  1  0  0  0  0
  1 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0083145

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O7/c1-25-17-7-5-13(9-19(17)27-3)21(24)16-12-29-22(15(16)11-23)14-6-8-18(26-2)20(10-14)28-4/h5-10,15-16,22-23H,11-12H2,1-4H3/t15-,16-,22+/m0/s1

> <INCHI_KEY>
PYUASVNLYYZKLA-PONJGIIJSA-N

> <FORMULA>
C22H26O7

> <MOLECULAR_WEIGHT>
402.443

> <EXACT_MASS>
402.167853177

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
41.851344147556674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2S,3R,4R)-4-(3,4-dimethoxybenzoyl)-2-(3,4-dimethoxyphenyl)oxolan-3-yl]methanol

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
1.7866439853333336

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.70047471146546

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.718798978115188

> <JCHEM_PKA_STRONGEST_BASIC>
-2.646599671360315

> <JCHEM_POLAR_SURFACE_AREA>
83.45000000000002

> <JCHEM_REFRACTIVITY>
106.89359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R)-4-(3,4-dimethoxybenzoyl)-2-(3,4-dimethoxyphenyl)oxolan-3-yl]methanol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       3.802   2.195   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.136   1.425   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.136  -0.115   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.802  -0.885   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.468  -0.115   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.468   1.425   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.134   2.195   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.134   3.735   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.802  -2.425   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.048  -3.330   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.572  -4.795   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.032  -4.795   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.556  -3.330   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.477  -6.041   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.009  -5.880   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.851  -7.448   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.756  -8.693   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.129 -10.100   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.598 -10.261   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.693  -9.015   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.319  -7.609   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.972 -11.668   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.440 -11.829   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.035 -11.346   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.408 -12.753   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.512  -2.854   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.657  -3.885   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       3.802   3.735   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.468   4.505   0.000  0.00  0.00           C+0
CONECT    1    2    6   28                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    4   10   13                                                  
CONECT   10    9   11   26                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    9                                                       
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19   23                                                       
CONECT   23   22                                                            
CONECT   24   18   25                                                       
CONECT   25   24                                                            
CONECT   26   10   27                                                       
CONECT   27   26                                                            
CONECT   28    1   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

View in JSmol

Synonyms

Value	Source
Tetrahydro-2-(3,4-dimethoxyphenyl)-4-(3,4-dimethoxybenzoyl)-3-(hydroxymethyl)furan	MeSH

Chemical Formula

C₂₂H₂₆O₇

Average Mass

402.4430 Da

Monoisotopic Mass

402.16785 Da

IUPAC Name

[(2S,3R,4R)-4-(3,4-dimethoxybenzoyl)-2-(3,4-dimethoxyphenyl)oxolan-3-yl]methanol

Traditional Name

[(2S,3R,4R)-4-(3,4-dimethoxybenzoyl)-2-(3,4-dimethoxyphenyl)oxolan-3-yl]methanol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C22H26O7/c1-25-17-7-5-13(9-19(17)27-3)21(24)16-12-29-22(15(16)11-23)14-6-8-18(26-2)20(10-14)28-4/h5-10,15-16,22-23H,11-12H2,1-4H3/t15-,16-,22+/m0/s1

InChI Key

PYUASVNLYYZKLA-PONJGIIJSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Magnolia biondii	LOTUS Database	35616633
Magnolia fargesii	Plant	KNApSAcK
Zanthoxylum simulans	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
Alkyl-phenylketone
Dimethoxybenzene
O-dimethoxybenzene
Phenylketone
Benzoyl
Methoxybenzene
Anisole
Aryl alkyl ketone
Aryl ketone
Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Oxolane
Ketone
Oxacycle
Dialkyl ether
Ether
Organoheterocyclic compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	2.34	ALOGPS
logP	1.79	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.72	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.45 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	106.89 m³·mol⁻¹	ChemAxon
Polarizability	41.85 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

C00050153

Chemspider ID

7998137

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9822388

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rayanil KO, Sutassanawichanna W, Suntornwat O, Tuntiwachwuttikul P: A new dihydrobenzofuran lignan and potential alpha-glucosidase inhibitory activity of isolated compounds from Mitrephora teysmannii. Nat Prod Res. 2016 Dec;30(23):2675-2681. doi: 10.1080/14786419.2016.1143830. Epub 2016 Feb 9. [PubMed:26857182 ]
Anantachoke N, Lovacharaporn D, Reutrakul V, Michel S, Gaslonde T, Piyachaturawat P, Suksen K, Prabpai S, Nuntasaen N: Cytotoxic compounds from the leaves and stems of the endemic Thai plant Mitrephora sirikitiae. Pharm Biol. 2020 Dec;58(1):490-497. doi: 10.1080/13880209.2020.1765813. [PubMed:32478640 ]
Liu YQ, Yang SH, Liu Q, Pei G, Pan WW, Liu M, Peng CY: [Study on chemical constituents of Zanthoxyli cortex's ethyl acetate extract]. Zhong Yao Cai. 2013 Nov;36(11):1792-5. [PubMed:24956821 ]
Zhou XJ, Chen XL, Li XS, Su J, He JB, Wang YH, Li Y, Cheng YX: Two dimeric lignans with an unusual alpha,beta-unsaturated ketone motif from Zanthoxylum podocarpum and their inhibitory effects on nitric oxide production. Bioorg Med Chem Lett. 2011 Jan 1;21(1):373-6. doi: 10.1016/j.bmcl.2010.10.135. Epub 2010 Oct 31. [PubMed:21087864 ]
Vuckovic I, Trajkovic V, Macura S, Tesevic V, Janackovic P, Milosavljevic S: A novel cytotoxic lignan from Seseli annuum L. Phytother Res. 2007 Aug;21(8):790-2. doi: 10.1002/ptr.2152. [PubMed:17450503 ]

Showing NP-Card for (+)-Magnone A (NP0083145)

MOL for NP0083145 ((+)-Magnone A)

3D MOL for NP0083145 ((+)-Magnone A)

3D SDF for NP0083145 ((+)-Magnone A)

3D-SDF for NP0083145 ((+)-Magnone A)

PDB for NP0083145 ((+)-Magnone A)

3D PDB for NP0083145 ((+)-Magnone A)

SMILES for NP0083145 ((+)-Magnone A)

INCHI for NP0083145 ((+)-Magnone A)

Structure for NP0083145 ((+)-Magnone A)

3D Structure for NP0083145 ((+)-Magnone A)