NP-MRD: Showing NP-Card for Gliovirin (NP0014777)

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Record Information

Version

1.0

Created at

2021-01-05 23:51:13 UTC

Updated at

2021-07-15 17:18:11 UTC

NP-MRD ID

NP0014777

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Gliovirin

Provided By

NPAtlas

Description

Gliovirin is found in Trichoderma and Gliocladium virens. It was first documented in 2012 (PMID: 34383397). Based on a literature review very few articles have been published on (1R,3S,5S,8R,9S,13S)-8,17-dihydroxy-14-(2-hydroxy-3,4-dimethoxyphenyl)-4,10-dioxa-15,16-dithia-11,18-diazapentacyclo[11.3.2.0¹,¹¹.0³,⁵.0³,⁹]Octadeca-6,17-dien-12-one (PMID: 26439145) (PMID: 34383398) (PMID: 34383396) (PMID: 34384147).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120063D          

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M  END

     RDKit          3D

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   -4.1724    3.2080    0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5537    3.0845    1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4177    1.2246    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7796   -1.5292   -1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1225   -3.4110   -0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7954    2.5772   -0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321    3.8069   -0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6519    3.0859   -0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5820    2.9043    1.0282 H   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
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
  6 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30  3  1  0  0  0  0
 24  7  1  0  0  0  0
 21 10  1  0  0  0  0
 26 10  1  0  0  0  0
 14 12  1  0  0  0  0
 19 12  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5 37  1  0  0  0  0
  7 38  1  1  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 14 41  1  6  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  6  0  0  0
 18 45  1  0  0  0  0
 19 46  1  1  0  0  0
 24 47  1  6  0  0  0
 25 48  1  0  0  0  0
 29 49  1  0  0  0  0
 32 50  1  0  0  0  0
 32 51  1  0  0  0  0
 32 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014777

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C(OC([H])([H])[H])=C([H])C([H])=C1[C@@]1([H])SS[C@]23N(O[C@@]4([H])[C@]([H])(O[H])C([H])=C([H])[C@]5([H])O[C@]45C2([H])[H])C(=O)[C@]1([H])N([H])C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N2O8S2/c1-27-10-5-3-8(13(24)14(10)28-2)15-12-17(25)22-20(32-31-15,18(26)21-12)7-19-11(29-19)6-4-9(23)16(19)30-22/h3-6,9,11-12,15-16,23-24H,7H2,1-2H3,(H,21,26)/t9-,11+,12-,15-,16+,19+,20-/m1/s1

> <INCHI_KEY>
VZUFPCHAVLFFAY-QEZWNWIZSA-N

> <FORMULA>
C20H20N2O8S2

> <MOLECULAR_WEIGHT>
480.51

> <EXACT_MASS>
480.06610796

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
46.46662019358801

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,5S,8R,9S,13S)-8-hydroxy-14-(2-hydroxy-3,4-dimethoxyphenyl)-4,10-dioxa-15,16-dithia-11,18-diazapentacyclo[11.3.2.0^{1,11}.0^{3,5}.0^{3,9}]octadec-6-ene-12,17-dione

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
0.8785019253333335

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.415393002390628

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.554538598779013

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3881809378850756

> <JCHEM_POLAR_SURFACE_AREA>
130.09

> <JCHEM_REFRACTIVITY>
113.67969999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5S,8R,9S,13S)-8-hydroxy-14-(2-hydroxy-3,4-dimethoxyphenyl)-4,10-dioxa-15,16-dithia-11,18-diazapentacyclo[11.3.2.0^{1,11}.0^{3,5}.0^{3,9}]octadec-6-ene-12,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 57  0  0  0  0  0  0  0  0999 V2000
    7.4018   -1.5331    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5624   -0.4078   -0.1517 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646   -0.5007   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5185   -1.6643    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565   -1.6891    0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3454   -0.5613    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -0.6105    0.2667 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0858    0.6453    1.2165 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6665   -0.3764    2.0572 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4937   -1.1004    0.6150 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9573   -1.3121    0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7843   -0.1769    0.2271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1339   -0.1156    0.5659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6863   -0.2681   -0.8275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0456    1.0095   -1.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6303    2.1948   -1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7666    2.2967    0.0521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6999    2.3261    1.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9445    1.0854    0.2882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9932    0.9298   -0.7255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1723   -0.1472   -0.4840 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0045   -0.3245   -1.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363    0.2979   -2.2954 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829   -1.2895   -0.8144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5898   -2.4742   -0.4029 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8663   -2.4013    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5491   -3.4571    0.4070 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0719    0.5911   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2872    1.7175   -0.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4290    0.6441   -0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0493    1.7968   -0.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5925    2.8745   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4374   -1.0945    0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3721   -2.3193   -0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743   -1.9103    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0904   -2.5697    0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6974   -2.6626    0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8816   -1.5200    1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2206   -1.4734    1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2916   -2.2582    0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9765   -1.1878   -1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6839    0.9539   -2.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8903    3.0915   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1724    3.2080    0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5537    3.0845    1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4177    1.2246    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7796   -1.5292   -1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1225   -3.4110   -0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7954    2.5772   -0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321    3.8069   -0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6519    3.0859   -0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5820    2.9043    1.0282 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  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  1
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
  6 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 30  3  1  0
 24  7  1  0
 21 10  1  0
 26 10  1  0
 14 12  1  0
 19 12  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  5 37  1  0
  7 38  1  1
 11 39  1  0
 11 40  1  0
 14 41  1  6
 15 42  1  0
 16 43  1  0
 17 44  1  6
 18 45  1  0
 19 46  1  1
 24 47  1  6
 25 48  1  0
 29 49  1  0
 32 50  1  0
 32 51  1  0
 32 52  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       7.402  -1.533   0.147  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.562  -0.408  -0.152  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.165  -0.501  -0.092  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.519  -1.664   0.217  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.156  -1.689   0.274  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.345  -0.561   0.032  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.907  -0.611   0.267  0.00  0.00           C+0
HETATM    8  S   UNK     0       0.086   0.645   1.216  0.00  0.00           S+0
HETATM    9  S   UNK     0      -1.667  -0.376   2.057  0.00  0.00           S+0
HETATM   10  C   UNK     0      -2.494  -1.100   0.615  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.957  -1.312   0.739  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.784  -0.177   0.227  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.134  -0.116   0.566  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.686  -0.268  -0.828  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.046   1.010  -1.548  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.630   2.195  -1.154  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.767   2.297   0.052  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.700   2.326   1.138  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.945   1.085   0.288  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.993   0.930  -0.726  0.00  0.00           O+0
HETATM   21  N   UNK     0      -2.172  -0.147  -0.484  0.00  0.00           N+0
HETATM   22  C   UNK     0      -1.004  -0.325  -1.255  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.836   0.298  -2.295  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.083  -1.290  -0.814  0.00  0.00           C+0
HETATM   25  N   UNK     0      -0.590  -2.474  -0.403  0.00  0.00           N+0
HETATM   26  C   UNK     0      -1.866  -2.401   0.197  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.549  -3.457   0.407  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.072   0.591  -0.276  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.287   1.718  -0.518  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.429   0.644  -0.347  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.049   1.797  -0.684  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.593   2.874  -0.065  0.00  0.00           C+0
HETATM   33  H   UNK     0       8.437  -1.095   0.188  0.00  0.00           H+0
HETATM   34  H   UNK     0       7.372  -2.319  -0.631  0.00  0.00           H+0
HETATM   35  H   UNK     0       7.174  -1.910   1.143  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.090  -2.570   0.423  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.697  -2.663   0.540  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.882  -1.520   1.081  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.221  -1.473   1.824  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.292  -2.258   0.202  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.976  -1.188  -1.317  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.684   0.954  -2.436  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.890   3.091  -1.669  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.172   3.208   0.121  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.554   3.084   1.730  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.418   1.225   1.247  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.780  -1.529  -1.642  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.123  -3.411  -0.567  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.795   2.577  -0.779  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.032   3.807  -0.428  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.652   3.086  -0.422  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.582   2.904   1.028  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   30                                                  
CONECT    4    3    5   36                                                  
CONECT    5    4    6   37                                                  
CONECT    6    5    7   28                                                  
CONECT    7    6    8   24   38                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   21   26                                             
CONECT   11   10   12   39   40                                             
CONECT   12   11   13   14   19                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   12   41                                             
CONECT   15   14   16   42                                                  
CONECT   16   15   17   43                                                  
CONECT   17   16   18   19   44                                             
CONECT   18   17   45                                                       
CONECT   19   17   20   12   46                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   10                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25    7   47                                             
CONECT   25   24   26   48                                                  
CONECT   26   25   27   10                                                  
CONECT   27   26                                                            
CONECT   28    6   29   30                                                  
CONECT   29   28   49                                                       
CONECT   30   28   31    3                                                  
CONECT   31   30   32                                                       
CONECT   32   31   50   51   52                                             
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    4                                                            
CONECT   37    5                                                            
CONECT   38    7                                                            
CONECT   39   11                                                            
CONECT   40   11                                                            
CONECT   41   14                                                            
CONECT   42   15                                                            
CONECT   43   16                                                            
CONECT   44   17                                                            
CONECT   45   18                                                            
CONECT   46   19                                                            
CONECT   47   24                                                            
CONECT   48   25                                                            
CONECT   49   29                                                            
CONECT   50   32                                                            
CONECT   51   32                                                            
CONECT   52   32                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

RDKit          3D

52 57  0  0  0  0  0  0  0  0999 V2000
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    5.5820    2.9043    1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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  6 28  1  0
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 14 12  1  0
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  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  5 37  1  0
  7 38  1  1
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 32 50  1  0
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 32 52  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₀H₂₀N₂O₈S₂

Average Mass

480.5100 Da

Monoisotopic Mass

480.06611 Da

IUPAC Name

(1R,3S,5S,8R,9S,13S)-8-hydroxy-14-(2-hydroxy-3,4-dimethoxyphenyl)-4,10-dioxa-15,16-dithia-11,18-diazapentacyclo[11.3.2.0^{1,11}.0^{3,5}.0^{3,9}]octadec-6-ene-12,17-dione

Traditional Name

(1R,3S,5S,8R,9S,13S)-8-hydroxy-14-(2-hydroxy-3,4-dimethoxyphenyl)-4,10-dioxa-15,16-dithia-11,18-diazapentacyclo[11.3.2.0^{1,11}.0^{3,5}.0^{3,9}]octadec-6-ene-12,17-dione

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C(O)=C(C=C1)C1SS[C@@]23C[C@]45O[C@H]4C=C[C@@H](O)[C@@H]5ON2C(=O)[C@@H]1NC3=O

InChI Identifier

InChI=1S/C20H20N2O8S2/c1-27-10-5-3-8(13(24)14(10)28-2)15-12-17(25)22-20(32-31-15,18(26)21-12)7-19-11(29-19)6-4-9(23)16(19)30-22/h3-6,9,11-12,15-16,23-24H,7H2,1-2H3,(H,21,26)/t9-,11+,12-,15?,16+,19+,20-/m1/s1

InChI Key

VZUFPCHAVLFFAY-QEZWNWIZSA-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
Trichoderma	NPAtlas	26439145
Trichoderma virens	Fungi	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	1.02	ALOGPS
logP	0.88	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	9.55	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.09 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	113.68 m³·mol⁻¹	ChemAxon
Polarizability	46.47 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA016022

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78438200

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587547

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yamazaki H, Rotinsulu H, Narita R, Takahashi R, Namikoshi M: Induced Production of Halogenated Epidithiodiketopiperazines by a Marine-Derived Trichoderma cf. brevicompactum with Sodium Halides. J Nat Prod. 2015 Oct 23;78(10):2319-21. doi: 10.1021/acs.jnatprod.5b00669. Epub 2015 Oct 6. [PubMed:26439145 ]
Mitchell PM: The cost-effectiveness of what in health and care?. 2021 Feb. [PubMed:34383398 ]
Authors unspecified: Ozanimod. 2012. [PubMed:34383397 ]
Authors unspecified: Ponesimod. 2012. [PubMed:34383396 ]
Lee J, Cho Y, Choi KH, Hwang I, Oh YL: Metastatic leiomyosarcoma of the thyroid gland: cytologic findings and differential diagnosis. J Pathol Transl Med. 2021 Aug 13. pii: jptm.2021.06.23. doi: 10.4132/jptm.2021.06.23. [PubMed:34384147 ]

Showing NP-Card for Gliovirin (NP0014777)

MOL for NP0014777 (Gliovirin)

3D MOL for NP0014777 (Gliovirin)

3D SDF for NP0014777 (Gliovirin)

3D-SDF for NP0014777 (Gliovirin)

PDB for NP0014777 (Gliovirin)

3D PDB for NP0014777 (Gliovirin)

SMILES for NP0014777 (Gliovirin)

INCHI for NP0014777 (Gliovirin)

Structure for NP0014777 (Gliovirin)

3D Structure for NP0014777 (Gliovirin)