NP-MRD: Showing NP-Card for Outovirin A (NP0015340)

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Record Information

Version

2.0

Created at

2021-01-06 00:30:44 UTC

Updated at

2021-07-15 17:19:41 UTC

NP-MRD ID

NP0015340

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Outovirin A

Provided By

NPAtlas

Description

Outovirin A is found in Penicillium raciborskii. Outovirin A was first documented in 2016 (PMID: 27057690).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117183D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242117183D          

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    6.1450   -0.1702   -2.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845   -1.1677   -1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5722   -1.8452   -0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650   -0.9067    2.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1343    0.5289    2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3709    1.8123    1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2467    1.7157    0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646    1.5077   -1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952   -2.6985    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8189   -4.2949    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -3.8587    2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9138   -3.6008    2.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9246    0.2392   -3.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8249    2.6392   -1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3572    0.4199   -2.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7968   -0.6586   -0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0355   -0.6256    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1988   -2.3763    0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    2.3064    2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8699    4.1934    0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5827    3.5920   -0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    4.0294    1.0183 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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  6 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31  3  1  0  0  0  0
 18  7  1  0  0  0  0
 15  9  1  0  0  0  0
  9 21  1  1  0  0  0
 27 11  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5 38  1  0  0  0  0
  7 39  1  1  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  1  0  0  0
 18 44  1  6  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 23 48  1  6  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  1  0  0  0
 28 53  1  0  0  0  0
 30 54  1  0  0  0  0
 33 55  1  0  0  0  0
 33 56  1  0  0  0  0
 33 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0015340

> <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])S[C@]23N(O[C@@]4([H])[C@]([H])(O[H])C([H])=C([H])[C@@]([H])(O[H])[C@@]4(O[H])C2([H])[H])C(=O)[C@]1([H])N(C3=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N2O9S/c1-22-13-16(9-4-6-11(30-2)15(31-3)14(9)26)33-21(19(22)28)8-20(29)12(25)7-5-10(24)17(20)32-23(21)18(13)27/h4-7,10,12-13,16-17,24-26,29H,8H2,1-3H3/t10-,12-,13-,16-,17+,20+,21-/m1/s1

> <INCHI_KEY>
LGGBWKYVFUKVSL-JDAYODNMSA-N

> <FORMULA>
C21H24N2O9S

> <MOLECULAR_WEIGHT>
480.49

> <EXACT_MASS>
480.120251535

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
46.310871061539004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,4R,7R,8S,12S,16R)-3,4,7-trihydroxy-16-(2-hydroxy-3,4-dimethoxyphenyl)-13-methyl-9-oxa-15-thia-10,13-diazatetracyclo[10.2.2.0^{1,10}.0^{3,8}]hexadec-5-ene-11,14-dione

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-0.5395733919999998

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.478821189361327

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.715368069636654

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3878779151605443

> <JCHEM_POLAR_SURFACE_AREA>
149.23

> <JCHEM_REFRACTIVITY>
114.23779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,4R,7R,8S,12S,16R)-3,4,7-trihydroxy-16-(2-hydroxy-3,4-dimethoxyphenyl)-13-methyl-9-oxa-15-thia-10,13-diazatetracyclo[10.2.2.0^{1,10}.0^{3,8}]hexadec-5-ene-11,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 57 61  0  0  0  0  0  0  0  0999 V2000
    6.8334    0.2548   -2.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0488   -0.9831   -0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -0.2886    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2420   -0.6772    1.0786 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0353    0.7075    1.0648 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5960   -0.1222    0.8661 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7282    0.7454    1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7945    0.7076    0.1059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5987    1.8276    0.2280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1621    0.6289   -1.2661 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4907   -0.5621   -1.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5163   -0.6965   -0.4707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3042   -1.4231   -0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -1.6728   -1.9166 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5587   -1.8615    0.4394 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4590   -2.2562    1.4411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3501   -3.5541    2.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885   -1.3273    1.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2472   -1.4992    2.7424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2151    0.7684   -2.3081 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3877    2.1178   -2.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5418    0.2683   -1.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8015   -0.3251   -0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6974   -0.5204    0.2275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0003   -1.6740   -0.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096    0.7932    0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781    1.4959    2.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4298    1.1816    0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1385    2.2724    0.9127 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9525    3.5786    0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4292    1.0371   -2.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6010   -0.4881   -1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1450   -0.1702   -2.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845   -1.1677   -1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5722   -1.8452   -0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650   -0.9067    2.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1343    0.5289    2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3709    1.8123    1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2467    1.7157    0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646    1.5077   -1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952   -2.6985    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8189   -4.2949    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -3.8587    2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9138   -3.6008    2.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9246    0.2392   -3.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8249    2.6392   -1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3572    0.4199   -2.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7968   -0.6586   -0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0355   -0.6256    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1988   -2.3763    0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    2.3064    2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8699    4.1934    0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5827    3.5920   -0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    4.0294    1.0183 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
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 13 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
  6 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  1  0
 31  3  1  0
 18  7  1  0
 15  9  1  0
  9 21  1  1
 27 11  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
  7 39  1  1
 10 40  1  0
 10 41  1  0
 12 42  1  0
 13 43  1  1
 18 44  1  6
 20 45  1  0
 20 46  1  0
 20 47  1  0
 23 48  1  6
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  1
 28 53  1  0
 30 54  1  0
 33 55  1  0
 33 56  1  0
 33 57  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       6.833   0.255  -2.227  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.199   0.891  -1.162  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.963   0.478  -0.625  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.278  -0.603  -1.118  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.049  -0.983  -0.554  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.512  -0.289   0.492  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.242  -0.677   1.079  0.00  0.00           C+0
HETATM    8  S   UNK     0       0.035   0.708   1.065  0.00  0.00           S+0
HETATM    9  C   UNK     0      -1.596  -0.122   0.866  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.728   0.745   1.147  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.795   0.708   0.106  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.599   1.828   0.228  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.162   0.629  -1.266  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.491  -0.562  -1.396  0.00  0.00           O+0
HETATM   15  N   UNK     0      -1.516  -0.697  -0.471  0.00  0.00           N+0
HETATM   16  C   UNK     0      -0.304  -1.423  -0.723  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.001  -1.673  -1.917  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.559  -1.861   0.439  0.00  0.00           C+0
HETATM   19  N   UNK     0      -0.459  -2.256   1.441  0.00  0.00           N+0
HETATM   20  C   UNK     0      -0.350  -3.554   2.023  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.488  -1.327   1.772  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.247  -1.499   2.742  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.215   0.768  -2.308  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.388   2.118  -2.690  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.542   0.268  -1.887  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.801  -0.325  -0.739  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.697  -0.520   0.228  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.000  -1.674  -0.200  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.210   0.793   0.977  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.678   1.496   2.027  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.430   1.182   0.428  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.138   2.272   0.913  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.952   3.579   0.411  0.00  0.00           C+0
HETATM   34  H   UNK     0       7.429   1.037  -2.783  0.00  0.00           H+0
HETATM   35  H   UNK     0       7.601  -0.488  -1.898  0.00  0.00           H+0
HETATM   36  H   UNK     0       6.145  -0.170  -2.957  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.684  -1.168  -1.946  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.572  -1.845  -0.999  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.365  -0.907   2.181  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.134   0.529   2.158  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.371   1.812   1.209  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.247   1.716   0.969  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.465   1.508  -1.359  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.195  -2.699   0.196  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.819  -4.295   1.333  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.714  -3.859   2.153  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.914  -3.601   2.976  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.925   0.239  -3.238  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.825   2.639  -1.954  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.357   0.420  -2.616  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.797  -0.659  -0.513  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.035  -0.626   1.272  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.199  -2.376   0.459  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.113   2.306   2.455  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.870   4.193   0.547  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.583   3.592  -0.636  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.115   4.029   1.018  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   31                                                  
CONECT    4    3    5   37                                                  
CONECT    5    4    6   38                                                  
CONECT    6    5    7   29                                                  
CONECT    7    6    8   18   39                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   15   21                                             
CONECT   10    9   11   40   41                                             
CONECT   11   10   12   13   27                                             
CONECT   12   11   42                                                       
CONECT   13   11   14   23   43                                             
CONECT   14   13   15                                                       
CONECT   15   14   16    9                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19    7   44                                             
CONECT   19   18   20   21                                                  
CONECT   20   19   45   46   47                                             
CONECT   21   19   22    9                                                  
CONECT   22   21                                                            
CONECT   23   13   24   25   48                                             
CONECT   24   23   49                                                       
CONECT   25   23   26   50                                                  
CONECT   26   25   27   51                                                  
CONECT   27   26   28   11   52                                             
CONECT   28   27   53                                                       
CONECT   29    6   30   31                                                  
CONECT   30   29   54                                                       
CONECT   31   29   32    3                                                  
CONECT   32   31   33                                                       
CONECT   33   32   55   56   57                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    7                                                            
CONECT   40   10                                                            
CONECT   41   10                                                            
CONECT   42   12                                                            
CONECT   43   13                                                            
CONECT   44   18                                                            
CONECT   45   20                                                            
CONECT   46   20                                                            
CONECT   47   20                                                            
CONECT   48   23                                                            
CONECT   49   24                                                            
CONECT   50   25                                                            
CONECT   51   26                                                            
CONECT   52   27                                                            
CONECT   53   28                                                            
CONECT   54   30                                                            
CONECT   55   33                                                            
CONECT   56   33                                                            
CONECT   57   33                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  122    0
END

RDKit          3D

57 61  0  0  0  0  0  0  0  0999 V2000
    6.8334    0.2548   -2.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1985    0.8910   -1.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    0.4779   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -0.6032   -1.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0488   -0.9831   -0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -0.2886    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2420   -0.6772    1.0786 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0353    0.7075    1.0648 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5960   -0.1222    0.8661 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7282    0.7454    1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7945    0.7076    0.1059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5987    1.8276    0.2280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1621    0.6289   -1.2661 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4907   -0.5621   -1.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5163   -0.6965   -0.4707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3042   -1.4231   -0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -1.6728   -1.9166 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5587   -1.8615    0.4394 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4590   -2.2562    1.4411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3501   -3.5541    2.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885   -1.3273    1.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2472   -1.4992    2.7424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2151    0.7684   -2.3081 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3877    2.1178   -2.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5418    0.2683   -1.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8015   -0.3251   -0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6974   -0.5204    0.2275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0003   -1.6740   -0.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096    0.7932    0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781    1.4959    2.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4298    1.1816    0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1385    2.2724    0.9127 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9525    3.5786    0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4292    1.0371   -2.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6010   -0.4881   -1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1450   -0.1702   -2.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845   -1.1677   -1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5722   -1.8452   -0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650   -0.9067    2.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1343    0.5289    2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3709    1.8123    1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2467    1.7157    0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646    1.5077   -1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952   -2.6985    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8189   -4.2949    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -3.8587    2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9138   -3.6008    2.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9246    0.2392   -3.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8249    2.6392   -1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3572    0.4199   -2.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7968   -0.6586   -0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0355   -0.6256    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1988   -2.3763    0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    2.3064    2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8699    4.1934    0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5827    3.5920   -0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    4.0294    1.0183 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
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 13 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
  6 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  1  0
 31  3  1  0
 18  7  1  0
 15  9  1  0
  9 21  1  1
 27 11  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
  7 39  1  1
 10 40  1  0
 10 41  1  0
 12 42  1  0
 13 43  1  1
 18 44  1  6
 20 45  1  0
 20 46  1  0
 20 47  1  0
 23 48  1  6
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  1
 28 53  1  0
 30 54  1  0
 33 55  1  0
 33 56  1  0
 33 57  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄N₂O₉S

Average Mass

480.4900 Da

Monoisotopic Mass

480.12025 Da

IUPAC Name

(1R,3S,4R,7R,8S,12S,16R)-3,4,7-trihydroxy-16-(2-hydroxy-3,4-dimethoxyphenyl)-13-methyl-9-oxa-15-thia-10,13-diazatetracyclo[10.2.2.0^{1,10}.0^{3,8}]hexadec-5-ene-11,14-dione

Traditional Name

(1R,3S,4R,7R,8S,12S,16R)-3,4,7-trihydroxy-16-(2-hydroxy-3,4-dimethoxyphenyl)-13-methyl-9-oxa-15-thia-10,13-diazatetracyclo[10.2.2.0^{1,10}.0^{3,8}]hexadec-5-ene-11,14-dione

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C(O)=C(C=C1)[C@H]1S[C@@]23C[C@]4(O)[C@H](O)C=C[C@@H](O)[C@@H]4ON2C(=O)[C@@H]1N(C)C3=O

InChI Identifier

InChI=1S/C21H24N2O9S/c1-22-13-16(9-4-6-11(30-2)15(31-3)14(9)26)33-21(19(22)28)8-20(29)12(25)7-5-10(24)17(20)32-23(21)18(13)27/h4-7,10,12-13,16-17,24-26,29H,8H2,1-3H3/t10-,12-,13-,16?,17+,20+,21-/m1/s1

InChI Key

LGGBWKYVFUKVSL-JDAYODNMSA-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
Penicillium raciborskii	NPAtlas	27057690

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	-0.1	ALOGPS
logP	-0.54	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	9.72	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	149.23 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	114.24 m³·mol⁻¹	ChemAxon
Polarizability	46.31 Å³	ChemAxon
Number of Rings	5	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

Not Available

References

General References

Kajula M, Ward JM, Turpeinen A, Tejesvi MV, Hokkanen J, Tolonen A, Hakkanen H, Picart P, Ihalainen J, Sahl HG, Pirttila AM, Mattila S: Bridged Epipolythiodiketopiperazines from Penicillium raciborskii, an Endophytic Fungus of Rhododendron tomentosum Harmaja. J Nat Prod. 2016 Apr 22;79(4):685-90. doi: 10.1021/np500822k. Epub 2016 Apr 8. [PubMed:27057690 ]

Showing NP-Card for Outovirin A (NP0015340)

MOL for NP0015340 (Outovirin A)

3D MOL for NP0015340 (Outovirin A)

3D SDF for NP0015340 (Outovirin A)

3D-SDF for NP0015340 (Outovirin A)

PDB for NP0015340 (Outovirin A)

3D PDB for NP0015340 (Outovirin A)

SMILES for NP0015340 (Outovirin A)

INCHI for NP0015340 (Outovirin A)

Structure for NP0015340 (Outovirin A)

3D Structure for NP0015340 (Outovirin A)