NP-MRD: Showing NP-Card for Picropodopyllotoxone (NP0138525)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-06-29 17:33:34 UTC

Updated at

2022-06-29 17:33:34 UTC

NP-MRD ID

NP0138525

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Picropodopyllotoxone

Description

Picropodopyllotoxone 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. Picropodopyllotoxone is found in Dysosma pleiantha and Juniperus sabina. Based on a literature review very few articles have been published on Picropodopyllotoxone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292219332D          

 30 34  0  0  1  0            999 V2000
    1.9233   -6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -5.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -5.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8532   -1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   -1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -3.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2803   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7652   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2803   -1.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  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
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13  5  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  6  0  0  0
 18 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 13 27  1  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 30  1  0  0  0  0
M  END

     RDKit          3D

 50 54  0  0  0  0  0  0  0  0999 V2000
   -2.4696   -2.6762   -2.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1304   -1.4672   -1.8696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302   -0.5298   -1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2661   -0.8192   -0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6193    0.0569    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433   -0.2531    0.9095 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8044    0.1996    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7332    1.4490   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7352    1.9058   -1.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377    1.1346   -1.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9080   -0.1209   -1.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927   -0.5834   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9729   -1.9062    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1081   -2.3872    0.5980 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6860   -2.5859    0.6315 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9475   -3.6757    1.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9525   -3.0156    2.8838 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439   -1.7326    2.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844   -0.8099    3.6125 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090   -1.6466    1.4083 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6630    1.8399   -2.5314 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417    3.2067   -2.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9391    3.1010   -2.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2768    1.2293    0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248    1.5574    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1855    2.7336    0.4643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6712    3.7274    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1530    0.6506   -0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4044    0.9075   -1.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6134    0.5485   -0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1414   -3.3485   -2.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931   -2.4943   -2.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1016   -3.1999   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7730   -1.7467   -0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975    0.4090    1.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898    2.0969   -0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7496   -0.7718   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153   -2.9861   -0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0824   -4.3903    1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8719   -4.2428    1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2103   -2.0967    1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8970    3.5959   -1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5216    3.7807   -3.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135    1.9695    1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899    4.4279    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4801    4.3419    1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1627    3.2317    2.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2638    1.4584   -0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1222   -0.1893   -1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5313    0.1160    0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28 29  1  0
 29 30  1  0
  5  6  1  0
  6 20  1  0
 20 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 15 13  1  0
 13 14  2  0
 13 12  1  0
 12 11  2  0
 11 10  1  0
 10  9  2  0
  9 23  1  0
 23 22  1  0
 22 21  1  0
  9  8  1  0
  8  7  2  0
 28  3  1  0
  7  6  1  0
 18 20  1  0
  7 12  1  0
 21 10  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
 24 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
 30 48  1  0
 30 49  1  0
 30 50  1  0
  6 35  1  1
 20 41  1  1
 15 38  1  6
 16 39  1  0
 16 40  1  0
 11 37  1  0
 22 42  1  0
 22 43  1  0
  8 36  1  0
M  END


  Mrv1652306292219332D          

 30 34  0  0  1  0            999 V2000
    1.9233   -6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -5.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -5.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8532   -1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   -1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -3.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2803   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7652   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2803   -1.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  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
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13  5  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  6  0  0  0
 18 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 13 27  1  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138525

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(OC)=C1OC)[C@H]1[C@H]2[C@H](COC2=O)C(=O)C2=CC3=C(OCO3)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-19H,8-9H2,1-3H3/t13-,18+,19+/m0/s1

> <INCHI_KEY>
ISCQYPPCSYRZOT-MJXNMMHHSA-N

> <FORMULA>
C22H20O8

> <MOLECULAR_WEIGHT>
412.394

> <EXACT_MASS>
412.115817604

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.91262074905851

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(11R,15S,16R)-16-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1,3(7),8-triene-10,14-dione

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.0015981676666663

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.507290041152183

> <JCHEM_PKA_STRONGEST_BASIC>
-4.271039017840125

> <JCHEM_POLAR_SURFACE_AREA>
89.52000000000001

> <JCHEM_REFRACTIVITY>
103.22369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11R,15S,16R)-16-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1,3(7),8-triene-10,14-dione

> <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       3.590 -11.313   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.590  -9.773   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.924  -9.003   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924  -7.463   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.258  -6.693   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.591  -7.463   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.591  -9.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.258  -9.773   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.258 -11.313   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.591 -12.083   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.925  -9.773   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.925 -11.313   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.258  -5.153   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.924  -4.383   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.459  -2.367   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.554  -3.613   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.459  -4.859   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.983  -6.323   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.258  -0.533   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.591  -2.843   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.925  -2.073   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.259  -2.843   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.259  -4.383   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.925  -5.153   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.591  -4.383   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      11.723  -4.859   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      12.628  -3.613   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.723  -2.367   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    7   12                                                       
CONECT   12   11                                                            
CONECT   13    5   14   27                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   14   19                                                  
CONECT   19   18                                                            
CONECT   20   15   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   13   22                                                  
CONECT   28   25   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   24                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₀O₈

Average Mass

412.3940 Da

Monoisotopic Mass

412.11582 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

477-48-5

SMILES

COC1=CC(=CC(OC)=C1OC)[C@H]1[C@H]2[C@H](COC2=O)C(=O)C2=CC3=C(OCO3)C=C12

InChI Identifier

InChI=1S/C22H20O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-19H,8-9H2,1-3H3/t13-,18+,19+/m0/s1

InChI Key

ISCQYPPCSYRZOT-MJXNMMHHSA-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
Dysosma pleiantha	LOTUS Database	35616633
Juniperus sabina	LOTUS Database	35616633

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
Linear furanonaphthodioxole
Naphthofuran
Tetralin
Benzodioxole
Anisole
Phenoxy compound
Phenol ether
Aryl ketone
Aryl alkyl ketone
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Gamma butyrolactone
Oxolane
Carboxylic acid ester
Ketone
Lactone
Organoheterocyclic compound
Acetal
Oxacycle
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Aldehyde
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
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

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

2340758

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3083574

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Picropodopyllotoxone (NP0138525)

MOL for NP0138525 (Picropodopyllotoxone)

3D MOL for NP0138525 (Picropodopyllotoxone)

3D SDF for NP0138525 (Picropodopyllotoxone)

3D-SDF for NP0138525 (Picropodopyllotoxone)

PDB for NP0138525 (Picropodopyllotoxone)

3D PDB for NP0138525 (Picropodopyllotoxone)

SMILES for NP0138525 (Picropodopyllotoxone)

INCHI for NP0138525 (Picropodopyllotoxone)

Structure for NP0138525 (Picropodopyllotoxone)

3D Structure for NP0138525 (Picropodopyllotoxone)