NP-MRD: Showing NP-Card for Outovirin C (NP0015341)

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Record Information

Version

2.0

Created at

2021-01-06 00:30:46 UTC

Updated at

2021-07-15 17:19:41 UTC

NP-MRD ID

NP0015341

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Outovirin C

Provided By

NPAtlas

Description

Outovirin C is found in Penicillium raciborskii. Outovirin C was first documented in 2016 (PMID: 27057690). Based on a literature review very few articles have been published on (1R,3S,4R,7R,8S,12S,13R)-3,4,7-trihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-18-methyl-9-oxa-14,15,16-trithia-10,18-diazatetracyclo[10.4.2.0¹,¹⁰.0³,⁸]Octadec-5-ene-11,17-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117183D          

 59 63  0  0  0  0            999 V2000
    6.5177   -0.4630    2.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2560   -0.4894    1.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0358   -0.0714    0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0806    0.3802    1.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615    0.7895    1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626    0.7671   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648    1.1944   -0.8488 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1250    2.3381   -2.1669 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8541    3.2027   -2.0552 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7243    2.8468   -0.1234 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444    1.1002    0.1063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4487    0.9809    0.8367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6155    0.6466   -0.0604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9119    1.7016   -0.9265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2181   -0.5197   -0.9288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2260   -0.1066   -1.7777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1566    0.4025   -1.1589 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8593    0.2786   -1.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3299   -0.0068   -0.9503 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.4812   -1.5899    0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8952   -1.7461   -0.1472 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.1106   -2.0536    0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8047    0.3382    0.8042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6357    0.9806    2.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5646    0.3125   -1.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2189    0.3256   -2.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7921   -0.1114   -0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7317   -0.5671   -1.5777 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7097    0.1236   -2.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4680   -0.9633    2.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5433    0.5825    2.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2941    0.4041    2.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1158    1.1454    1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7703    1.7614    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4232    0.1532    1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9955   -1.6800    0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2024   -3.4829   -0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5840    1.2117   -2.2106 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
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 20 21  1  0  0  0  0
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 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 15 25  1  0  0  0  0
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  6 31  1  0  0  0  0
 31 32  1  0  0  0  0
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M  END

     RDKit          3D

 59 63  0  0  0  0  0  0  0  0999 V2000
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    2.8615    0.7895    1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626    0.7671   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648    1.1944   -0.8488 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1250    2.3381   -2.1669 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306242117183D          

 59 63  0  0  0  0            999 V2000
    6.5177   -0.4630    2.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2560   -0.4894    1.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6357    0.9806    2.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2189    0.3256   -2.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7921   -0.1114   -0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7317   -0.5671   -1.5777 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7097    0.1236   -2.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4680   -0.9633    2.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6874   -0.9968    3.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5433    0.5825    2.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2941    0.4041    2.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1158    1.1454    1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7703    1.7614    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4232    0.1532    1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7740    1.9515    1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8824    0.0045   -3.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6770   -0.0716   -1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5840    1.2117   -2.2106 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
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  6 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33  3  1  0  0  0  0
 20  7  1  0  0  0  0
 17 11  1  0  0  0  0
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 29 13  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
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 22 47  1  0  0  0  0
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 29 54  1  6  0  0  0
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 32 56  1  0  0  0  0
 35 57  1  0  0  0  0
 35 58  1  0  0  0  0
 35 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0015341

> <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])SSS[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/C21H24N2O9S3/c1-22-13-16(9-4-6-11(30-2)15(31-3)14(9)26)33-35-34-21(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>
SFLUCAHJUSGTFH-BFBGDVCSSA-N

> <FORMULA>
C21H24N2O9S3

> <MOLECULAR_WEIGHT>
544.61

> <EXACT_MASS>
544.064393883

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
51.101983495672194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,4R,7R,8S,12S,13R)-3,4,7-trihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-18-methyl-9-oxa-14,15,16-trithia-10,18-diazatetracyclo[10.4.2.0^{1,10}.0^{3,8}]octadec-5-ene-11,17-dione

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.5348729623333335

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.456726413106065

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.707987968831915

> <JCHEM_PKA_STRONGEST_BASIC>
-3.387878507812397

> <JCHEM_POLAR_SURFACE_AREA>
149.23

> <JCHEM_REFRACTIVITY>
127.84229999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,4R,7R,8S,12S,13R)-3,4,7-trihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-18-methyl-9-oxa-14,15,16-trithia-10,18-diazatetracyclo[10.4.2.0^{1,10}.0^{3,8}]octadec-5-ene-11,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 59 63  0  0  0  0  0  0  0  0999 V2000
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   -1.0865    0.4212    0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129    0.6195    2.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7928   -2.8110   -1.0740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1106   -2.0536    0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9356   -1.1241    1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6357    0.9806    2.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2189    0.3256   -2.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7921   -0.1114   -0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7317   -0.5671   -1.5777 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7097    0.1236   -2.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4680   -0.9633    2.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2941    0.4041    2.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1158    1.1454    1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7703    1.7614    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7059    1.8954    1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7805    1.4659   -1.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9955   -1.6800    0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8083   -1.3973    1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8824    0.0045   -3.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8423   -0.2369   -3.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6770   -0.0716   -1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5840    1.2117   -2.2106 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
 11 10  1  6
 11 12  1  0
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 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 15 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
  6 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  1  0
 33  3  1  0
 20  7  1  0
 17 11  1  0
 23 11  1  0
 29 13  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  5 40  1  0
  7 41  1  1
 12 42  1  0
 12 43  1  0
 14 44  1  0
 15 45  1  6
 20 46  1  6
 22 47  1  0
 22 48  1  0
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 26 51  1  0
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 28 53  1  0
 29 54  1  6
 30 55  1  0
 32 56  1  0
 35 57  1  0
 35 58  1  0
 35 59  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       6.518  -0.463   2.546  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.256  -0.489   1.160  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.036  -0.071   0.641  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.081   0.380   1.541  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.861   0.790   1.038  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.563   0.767  -0.324  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.265   1.194  -0.849  0.00  0.00           C+0
HETATM    8  S   UNK     0       1.125   2.338  -2.167  0.00  0.00           S+0
HETATM    9  S   UNK     0      -0.854   3.203  -2.055  0.00  0.00           S+0
HETATM   10  S   UNK     0      -1.724   2.847  -0.123  0.00  0.00           S+0
HETATM   11  C   UNK     0      -2.144   1.100   0.106  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.449   0.981   0.837  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.615   0.647  -0.060  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.912   1.702  -0.927  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.218  -0.520  -0.929  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.226  -0.107  -1.778  0.00  0.00           O+0
HETATM   17  N   UNK     0      -2.157   0.403  -1.159  0.00  0.00           N+0
HETATM   18  C   UNK     0      -0.859   0.279  -1.780  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.705   0.408  -3.020  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.330  -0.007  -0.950  0.00  0.00           C+0
HETATM   21  N   UNK     0      -0.106  -0.401   0.362  0.00  0.00           N+0
HETATM   22  C   UNK     0       0.481  -1.590   0.936  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.087   0.421   0.958  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.113   0.620   2.203  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.895  -1.746  -0.147  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.793  -2.811  -1.074  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.111  -2.054   0.690  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.936  -1.124   1.098  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.805   0.338   0.804  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.636   0.981   2.029  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.565   0.313  -1.171  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.219   0.326  -2.537  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.792  -0.111  -0.709  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.732  -0.567  -1.578  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.710   0.124  -2.244  0.00  0.00           C+0
HETATM   36  H   UNK     0       7.468  -0.963   2.732  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.687  -0.997   3.091  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.543   0.583   2.933  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.294   0.404   2.594  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.116   1.145   1.718  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.770   1.761   0.071  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.423   0.153   1.595  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.706   1.895   1.401  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.781   1.466  -1.875  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.101  -0.780  -1.579  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.964  -0.799  -1.442  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.089  -1.831   1.923  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.578  -1.619   0.882  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.173  -2.448   0.248  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.995  -1.680   0.473  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.202  -3.483  -0.687  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.308  -3.084   0.960  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.808  -1.397   1.704  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.758   0.719   0.370  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.774   1.952   1.913  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.882   0.005  -3.196  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.842  -0.237  -3.303  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.677  -0.072  -1.685  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.584   1.212  -2.211  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   33                                                  
CONECT    4    3    5   39                                                  
CONECT    5    4    6   40                                                  
CONECT    6    5    7   31                                                  
CONECT    7    6    8   20   41                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   17   23                                             
CONECT   12   11   13   42   43                                             
CONECT   13   12   14   15   29                                             
CONECT   14   13   44                                                       
CONECT   15   13   16   25   45                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   11                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21    7   46                                             
CONECT   21   20   22   23                                                  
CONECT   22   21   47   48   49                                             
CONECT   23   21   24   11                                                  
CONECT   24   23                                                            
CONECT   25   15   26   27   50                                             
CONECT   26   25   51                                                       
CONECT   27   25   28   52                                                  
CONECT   28   27   29   53                                                  
CONECT   29   28   30   13   54                                             
CONECT   30   29   55                                                       
CONECT   31    6   32   33                                                  
CONECT   32   31   56                                                       
CONECT   33   31   34    3                                                  
CONECT   34   33   35                                                       
CONECT   35   34   57   58   59                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    7                                                            
CONECT   42   12                                                            
CONECT   43   12                                                            
CONECT   44   14                                                            
CONECT   45   15                                                            
CONECT   46   20                                                            
CONECT   47   22                                                            
CONECT   48   22                                                            
CONECT   49   22                                                            
CONECT   50   25                                                            
CONECT   51   26                                                            
CONECT   52   27                                                            
CONECT   53   28                                                            
CONECT   54   29                                                            
CONECT   55   30                                                            
CONECT   56   32                                                            
CONECT   57   35                                                            
CONECT   58   35                                                            
CONECT   59   35                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  126    0
END

RDKit          3D

59 63  0  0  0  0  0  0  0  0999 V2000
    6.5177   -0.4630    2.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2560   -0.4894    1.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0358   -0.0714    0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0806    0.3802    1.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615    0.7895    1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626    0.7671   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648    1.1944   -0.8488 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1250    2.3381   -2.1669 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8541    3.2027   -2.0552 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7243    2.8468   -0.1234 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444    1.1002    0.1063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4487    0.9809    0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6155    0.6466   -0.0604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9119    1.7016   -0.9265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2181   -0.5197   -0.9288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2260   -0.1066   -1.7777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1566    0.4025   -1.1589 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8593    0.2786   -1.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7051    0.4081   -3.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299   -0.0068   -0.9503 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1055   -0.4010    0.3623 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4812   -1.5899    0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0865    0.4212    0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129    0.6195    2.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8952   -1.7461   -0.1472 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7928   -2.8110   -1.0740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1106   -2.0536    0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9356   -1.1241    1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8047    0.3382    0.8042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6357    0.9806    2.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5646    0.3125   -1.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2189    0.3256   -2.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7921   -0.1114   -0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7317   -0.5671   -1.5777 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7097    0.1236   -2.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4680   -0.9633    2.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6874   -0.9968    3.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5433    0.5825    2.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2941    0.4041    2.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1158    1.1454    1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7703    1.7614    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4232    0.1532    1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7059    1.8954    1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7805    1.4659   -1.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1012   -0.7804   -1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639   -0.7992   -1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885   -1.8305    1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780   -1.6191    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1727   -2.4477    0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9955   -1.6800    0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2024   -3.4829   -0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3075   -3.0844    0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8083   -1.3973    1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7579    0.7185    0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7740    1.9515    1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8824    0.0045   -3.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8423   -0.2369   -3.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6770   -0.0716   -1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5840    1.2117   -2.2106 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
 11 10  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 15 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
  6 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  1  0
 33  3  1  0
 20  7  1  0
 17 11  1  0
 23 11  1  0
 29 13  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  5 40  1  0
  7 41  1  1
 12 42  1  0
 12 43  1  0
 14 44  1  0
 15 45  1  6
 20 46  1  6
 22 47  1  0
 22 48  1  0
 22 49  1  0
 25 50  1  1
 26 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  6
 30 55  1  0
 32 56  1  0
 35 57  1  0
 35 58  1  0
 35 59  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄N₂O₉S₃

Average Mass

544.6100 Da

Monoisotopic Mass

544.06439 Da

IUPAC Name

(1R,3S,4R,7R,8S,12S,13R)-3,4,7-trihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-18-methyl-9-oxa-14,15,16-trithia-10,18-diazatetracyclo[10.4.2.0^{1,10}.0^{3,8}]octadec-5-ene-11,17-dione

Traditional Name

(1R,3S,4R,7R,8S,12S,13R)-3,4,7-trihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-18-methyl-9-oxa-14,15,16-trithia-10,18-diazatetracyclo[10.4.2.0^{1,10}.0^{3,8}]octadec-5-ene-11,17-dione

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C(O)=C(C=C1)[C@H]1SSS[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/C21H24N2O9S3/c1-22-13-16(9-4-6-11(30-2)15(31-3)14(9)26)33-35-34-21(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

SFLUCAHJUSGTFH-BFBGDVCSSA-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	1.09	ALOGPS
logP	0.53	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	9.71	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	127.84 m³·mol⁻¹	ChemAxon
Polarizability	51.1 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA021908

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78438880

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589596

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

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 C (NP0015341)

MOL for NP0015341 (Outovirin C)

3D MOL for NP0015341 (Outovirin C)

3D SDF for NP0015341 (Outovirin C)

3D-SDF for NP0015341 (Outovirin C)

PDB for NP0015341 (Outovirin C)

3D PDB for NP0015341 (Outovirin C)

SMILES for NP0015341 (Outovirin C)

INCHI for NP0015341 (Outovirin C)

Structure for NP0015341 (Outovirin C)

3D Structure for NP0015341 (Outovirin C)