NP-MRD: Showing NP-Card for Marginatoxin (NP0138745)

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Record Information

Version

2.0

Created at

2022-06-29 18:34:14 UTC

Updated at

2022-06-29 18:34:14 UTC

NP-MRD ID

NP0138745

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Marginatoxin

Description

Marginatoxin belongs to the class of organic compounds known as lignan lactones. These are lignans that contain a lactone moiety. They include 1-aryltetralin lactones, dibenzylbutyrolactone lignans, and podophyllotoxins, among others. Based on a literature review very few articles have been published on Marginatoxin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292220342D          

 29 33  0  0  0  0            999 V2000
    1.3556   -6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832   -2.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3476   -1.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -1.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751   -0.9279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869   -1.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7718   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -5.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -4.8229    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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
  3 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
  7 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
  4 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

     RDKit          3D

 51 55  0  0  0  0  0  0  0  0999 V2000
   -5.2591   -1.0089   -1.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3634   -1.5557   -0.9023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794   -1.0381   -0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6675   -0.0237   -1.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990    0.5315   -1.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949    0.0038   -0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512   -1.0131    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187   -1.5821    1.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0213   -1.1185    2.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413   -1.5328    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5600   -2.5500    0.8957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2315   -2.4601    2.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8647    0.5757   -0.7389 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8152    0.2432    0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1351    1.0904    1.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875    0.7585    2.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7737   -0.4517    2.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4672   -1.3026    1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089   -0.9587    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2745   -2.4343    1.3020 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1708   -2.2659    2.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7643   -1.0579    2.9727 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041    2.0577   -0.9454 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9728    2.8067   -1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425    2.5675   -0.7452 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5711    3.9702   -1.7895 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683    3.7004   -2.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339    2.2174   -2.4037 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0895    1.6258   -2.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8860   -1.0834   -2.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2192   -1.5568   -1.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3943    0.0748   -1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3770    0.3708   -2.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0214   -1.1147    2.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4128   -0.0984    2.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6671   -1.7879    3.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549   -1.4374    2.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3000   -2.7801    1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8191   -3.1147    2.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768    0.2019   -1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771    2.0296    1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3081    1.4440    3.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3146   -1.6734   -0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0337   -3.1391    3.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2008   -2.2277    1.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022    2.5554   -0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4859    4.1558   -1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4260    4.0740   -3.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0134    1.7705   -3.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1287    1.1663   -3.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9025    2.3759   -2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 10  2  0
 10 11  1  0
 11 12  1  0
 10  7  1  0
  7  8  1  0
  8  9  1  0
  7  6  2  0
  6 13  1  0
 13 23  1  0
 23 28  1  0
 28 27  1  0
 27 26  1  0
 26 24  1  0
 24 25  2  0
 28 29  1  0
 29  5  1  0
  5  4  2  0
 13 14  1  0
 14 19  2  0
 19 18  1  0
 18 17  2  0
 17 22  1  0
 22 21  1  0
 21 20  1  0
 17 16  1  0
 16 15  2  0
  4  3  1  0
 15 14  1  0
  5  6  1  0
 20 18  1  0
 24 23  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
 13 40  1  6
 23 46  1  1
 28 49  1  6
 27 47  1  0
 27 48  1  0
 29 50  1  0
 29 51  1  0
  4 33  1  0
 19 43  1  0
 21 44  1  0
 21 45  1  0
 16 42  1  0
 15 41  1  0
M  END


  Mrv1652306292220342D          

 29 33  0  0  0  0            999 V2000
    1.3556   -6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832   -2.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3476   -1.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -1.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751   -0.9279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869   -1.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7718   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -5.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -4.8229    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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
  3 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
  7 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
  4 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138745

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C(OC)=C2C(C3C(COC3=O)CC2=C1)C1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O7/c1-24-16-8-12-6-13-9-27-22(23)19(13)17(18(12)21(26-3)20(16)25-2)11-4-5-14-15(7-11)29-10-28-14/h4-5,7-8,13,17,19H,6,9-10H2,1-3H3

> <INCHI_KEY>
UYNLREYGLZRAKW-UHFFFAOYSA-N

> <FORMULA>
C22H22O7

> <MOLECULAR_WEIGHT>
398.411

> <EXACT_MASS>
398.136553048

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
40.6817588838433

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-(2H-1,3-benzodioxol-5-yl)-6,7,8-trimethoxy-1H,3H,3aH,4H,9H,9aH-naphtho[2,3-c]furan-1-one

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
2.812052609333333

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.270626008879789

> <JCHEM_POLAR_SURFACE_AREA>
72.45000000000002

> <JCHEM_REFRACTIVITY>
102.48830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-(2H-1,3-benzodioxol-5-yl)-6,7,8-trimethoxy-3H,3aH,4H,9H,9aH-naphtho[2,3-c]furan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       2.530 -12.083   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.197 -11.313   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.197  -9.773   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.137  -9.003   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.137  -7.463   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.197  -6.693   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.197  -5.153   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.530  -4.383   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.864  -5.153   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.864  -6.693   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.530  -7.463   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.530  -9.003   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.009  -4.122   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.382  -2.716   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.851  -2.876   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.820  -1.732   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.137  -4.383   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.471  -5.153   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.804  -4.383   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.804  -2.843   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.471  -2.073   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.137  -2.843   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.269  -2.367   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.174  -3.613   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.269  -4.859   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.471  -6.693   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.804  -7.463   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.471  -9.773   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.804  -9.003   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5   28                                                  
CONECT    5    4    6   26                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8   17                                                  
CONECT    8    7    9   15                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11    3                                                       
CONECT   13    9   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    8   16                                                  
CONECT   16   15                                                            
CONECT   17    7   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   19                                                       
CONECT   26    5   27                                                       
CONECT   27   26                                                            
CONECT   28    4   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₂O₇

Average Mass

398.4110 Da

Monoisotopic Mass

398.13655 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

1422536-56-8

SMILES

COC1=C(OC)C(OC)=C2C(C3C(COC3=O)CC2=C1)C1=CC2=C(OCO2)C=C1

InChI Identifier

InChI=1S/C22H22O7/c1-24-16-8-12-6-13-9-27-22(23)19(13)17(18(12)21(26-3)20(16)25-2)11-4-5-14-15(7-11)29-10-28-14/h4-5,7-8,13,17,19H,6,9-10H2,1-3H3

InChI Key

UYNLREYGLZRAKW-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan lactones. These are lignans that contain a lactone moiety. They include 1-aryltetralin lactones, dibenzylbutyrolactone lignans, and podophyllotoxins, among others.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan lactones

Sub Class

Not Available

Direct Parent

Lignan lactones

Alternative Parents

Substituents

Lignan lactone
1-aryltetralin lignan
Naphthofuran
Tetralin
Benzodioxole
Anisole
Alkyl aryl ether
Gamma butyrolactone
Benzenoid
Tetrahydrofuran
Carboxylic acid ester
Lactone
Acetal
Carboxylic acid derivative
Oxacycle
Ether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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

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

145874201

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Marginatoxin (NP0138745)

MOL for NP0138745 (Marginatoxin)

3D MOL for NP0138745 (Marginatoxin)

3D SDF for NP0138745 (Marginatoxin)

3D-SDF for NP0138745 (Marginatoxin)

PDB for NP0138745 (Marginatoxin)

3D PDB for NP0138745 (Marginatoxin)

SMILES for NP0138745 (Marginatoxin)

INCHI for NP0138745 (Marginatoxin)

Structure for NP0138745 (Marginatoxin)

3D Structure for NP0138745 (Marginatoxin)