NP-MRD: Showing NP-Card for Galgravin (NP0054887)

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Record Information

Version

2.0

Created at

2022-04-28 01:05:44 UTC

Updated at

2022-04-28 01:05:44 UTC

NP-MRD ID

NP0054887

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Galgravin

Description

(2R,3S,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane belongs to the class of organic compounds known as 7,7'-epoxylignans. These are lignans with a structure based on a 2,5-diaryl-3, 4-dimethyltetrahydrofuran skeleton. Galgravin is found in Acorus calamus, Acorus gramineus, Himantandra belgraveana, Illicium floridanum, Magnolia acuminata, Magnolia denudata , Magnolia soulangeana, Nectandra megapotamica, Nectandra puberula, Nectandra rigida, Ocotea foetens, Piper futokadsura, Piper kadsura , Piper mullesua, Piper puberulum , Piper schmidtii , Piper wallichii , Saururus cernuus, Schisandra propinqua, Schisandra propinqua var.sinensis and Virola surinamensis . Based on a literature review very few articles have been published on (2R,3S,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282203052D          

 27 29  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088   -3.6695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444   -2.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582   -5.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1773   -2.3166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0058   -3.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204   -0.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6919    0.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  1  0  0  0
  5  8  1  1  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  3 18  1  1  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

     RDKit          3D

 55 57  0  0  0  0  0  0  0  0999 V2000
    6.8682   -2.0519   -2.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1410   -1.7847   -0.9940 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8314   -1.3309   -1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2478   -1.1434   -2.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494   -0.6935   -2.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959   -0.4179   -1.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8358    0.0525   -1.4865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -0.5640   -0.6650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795    0.1642   -0.9018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2615    0.0284    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8828    0.1172    1.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8202   -0.0131    2.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1546   -0.2341    2.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1150   -0.3682    3.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7700   -0.2827    4.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5054   -0.3188    0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8600   -0.5442    0.6179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2477   -0.6364   -0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5877   -0.1920   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926    1.5616   -1.2261 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5435    2.6152   -0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281    1.5056   -1.0307 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2429    2.4847   -1.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7925   -0.6100   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841   -1.0572    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6558   -1.2406    1.2902 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0257   -1.0069    2.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1510   -1.1166   -2.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3122   -2.7249   -2.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7987   -2.6026   -1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8324   -1.3582   -3.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5483   -0.5662   -3.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145    0.0304   -2.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7303   -0.3109   -1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177    0.2935    1.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976    0.0619    3.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7139    0.7819    4.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5240   -0.7681    5.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8085   -0.7583    4.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3140   -0.9339   -0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0791    0.3312   -1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6243   -1.4105   -1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9333   -0.2695   -1.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289    1.7598   -2.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978    3.0243    0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7201    3.5055   -1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5566    2.3430   -0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065    1.6325    0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0029    2.1793   -3.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643    3.4717   -1.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3274    2.6376   -1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786   -0.3850    0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9545   -1.2740    2.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0688    0.0610    2.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4157   -1.6738    3.3267 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  6  2  0
  6 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 25  3  1  0
 22  7  1  0
 19 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
 24 52  1  0
 27 53  1  0
 27 54  1  0
 27 55  1  0
  7 33  1  6
  9 34  1  6
 20 44  1  6
 21 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  1
 23 49  1  0
 23 50  1  0
 23 51  1  0
 11 35  1  0
 12 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
M  END


  Mrv1652304282203052D          

 27 29  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088   -3.6695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444   -2.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582   -5.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1773   -2.3166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0058   -3.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204   -0.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6919    0.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  1  0  0  0
  5  8  1  1  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  3 18  1  1  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0054887

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14-,21-,22+/m0/s1

> <INCHI_KEY>
JLJAVUZBHSLLJL-GKHNXXNSSA-N

> <FORMULA>
C22H28O5

> <MOLECULAR_WEIGHT>
372.461

> <EXACT_MASS>
372.193674002

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
41.072998129685374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
4.198087866333333

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.960844812019674

> <JCHEM_POLAR_SURFACE_AREA>
46.150000000000006

> <JCHEM_REFRACTIVITY>
103.9151

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-veraguensin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.104  -4.680   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.088  -3.215   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.377  -2.739   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.342  -5.926   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.285  -7.333   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.620  -8.578   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.152  -8.417   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.778  -7.011   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.873  -5.765   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.310  -6.850   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.936  -5.443   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.057  -9.663   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.589  -9.502   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.044  -2.739   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.364  -1.233   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.829  -0.757   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.973  -1.788   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.653  -3.294   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.189  -3.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.798  -4.324   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.478  -5.831   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.438  -1.312   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.758   0.195   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12   15                                                       
CONECT   15   14                                                            
CONECT   16   11   17                                                       
CONECT   17   16                                                            
CONECT   18    3   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   18                                                       
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26   21   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₈O₅

Average Mass

372.4610 Da

Monoisotopic Mass

372.19367 Da

IUPAC Name

(2R,3S,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane

Traditional Name

(+)-veraguensin

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14-,21-,22+/m0/s1

InChI Key

JLJAVUZBHSLLJL-GKHNXXNSSA-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
Acorus calamus	LOTUS Database	35616633
Acorus gramineus	LOTUS Database	35616633
Himantandra belgraveana	Plant	KNApSAcK
Illicium floridanum	LOTUS Database	35616633
Magnolia accuminata	Plant	KNApSAcK
Magnolia denudata	Plant	KNApSAcK
Magnolia soulangeana	LOTUS Database	35616633
Nectandra megapotamica	Plant	KNApSAcK
Nectandra puberula	LOTUS Database	35616633
Nectandra rigida	Plant	KNApSAcK
Ocotea foetens	Plant	KNApSAcK
Piper futokadsura	Plant	KNApSAcK
Piper kadsura	Plant	KNApSAcK
Piper mullesua	Plant	KNApSAcK
Piper puberulum	Plant	KNApSAcK
Piper schmidtii	Plant	KNApSAcK
Piper wallichii	Plant	KNApSAcK
Saururus cernuus	LOTUS Database	35616633
Schisandra propinqua	LOTUS Database	35616633
Schisandra propinqua var.sinensis	Plant	KNApSAcK
Virola surinamensis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7,7'-epoxylignans. These are lignans with a structure based on a 2,5-diaryl-3, 4-dimethyltetrahydrofuran skeleton.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Tetrahydrofuran lignans

Direct Parent

7,7'-epoxylignans

Alternative Parents

Substituents

7,7p-epoxylignan
Dibenzylbutane lignan skeleton
O-dimethoxybenzene
Dimethoxybenzene
Anisole
Methoxybenzene
Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Tetrahydrofuran
Ether
Organoheterocyclic compound
Dialkyl ether
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

lignan (CHEBI:69669 )
Lignans (C10892 )

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	4.29	ALOGPS
logP	4.2	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	46.15 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	103.92 m³·mol⁻¹	ChemAxon
Polarizability	41.07 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

C00002633

Chemspider ID

391327

KEGG Compound ID

C10892

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

443026

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Galgravin (NP0054887)

MOL for NP0054887 (Galgravin)

3D MOL for NP0054887 (Galgravin)

3D SDF for NP0054887 (Galgravin)

3D-SDF for NP0054887 (Galgravin)

PDB for NP0054887 (Galgravin)

3D PDB for NP0054887 (Galgravin)

SMILES for NP0054887 (Galgravin)

INCHI for NP0054887 (Galgravin)

Structure for NP0054887 (Galgravin)

3D Structure for NP0054887 (Galgravin)