NP-MRD: Showing NP-Card for Scoparasin C (NP0043969)

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Record Information

Version

1.0

Created at

2021-06-22 17:43:18 UTC

Updated at

2021-06-22 17:43:18 UTC

NP-MRD ID

NP0043969

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Scoparasin C

Description

CHEMBL4553143 belongs to the class of organic compounds known as isoindoles and derivatives. These are polycyclic compounds containing an isoindole moiety, which is structurally characterized by a cyclohexadiene fused to a pyrrole ring. Scoparasin C is found in Eutypella scoparia. It was first documented in 2015 (Kongprapan, et al.). Based on a literature review very few articles have been published on CHEMBL4553143.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652306222119432D          

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M  END

NP0043969
     RDKit          3D

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 31 32  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  2  0  0  0  0
 31 34  1  6  0  0  0
 31 35  1  1  0  0  0
 10 36  1  6  0  0  0
  8 37  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0043969

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1[C@H]2[C@H](CC3=CC=C(O)C=C3)NC(=O)[C@]22OC(=O)O\C=C\[C@@](C)(O)C(=O)[C@@H](C)C\C=C\[C@H]2[C@@H]2O[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H33NO8/c1-15-6-5-7-19-23-27(4,36-23)16(2)21-20(14-17-8-10-18(30)11-9-17)29-24(32)28(19,21)37-25(33)35-13-12-26(3,34)22(15)31/h5,7-13,15-16,19-21,23,30,34H,6,14H2,1-4H3,(H,29,32)/b7-5+,13-12+/t15-,16-,19-,20-,21-,23-,26+,27+,28+/m0/s1

> <INCHI_KEY>
CNZLGXYXQHQUGI-MFXLXQLLSA-N

> <FORMULA>
C28H33NO8

> <MOLECULAR_WEIGHT>
511.571

> <EXACT_MASS>
511.220617027

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
53.33153534151297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,5E,7R,9S,11E,13S,14S,16R,17S,18S,19S)-7-hydroxy-19-[(4-hydroxyphenyl)methyl]-7,9,16,17-tetramethyl-2,4,15-trioxa-20-azatetracyclo[11.8.0.0^{1,18}.0^{14,16}]henicosa-5,11-diene-3,8,21-trione

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.3992109546666667

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.554775576875617

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.50387507783565

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7670801772790137

> <JCHEM_POLAR_SURFACE_AREA>
134.69

> <JCHEM_REFRACTIVITY>
133.3078

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5E,7R,9S,11E,13S,14S,16R,17S,18S,19S)-7-hydroxy-19-[(4-hydroxyphenyl)methyl]-7,9,16,17-tetramethyl-2,4,15-trioxa-20-azatetracyclo[11.8.0.0^{1,18}.0^{14,16}]henicosa-5,11-diene-3,8,21-trione

> <JCHEM_VEBER_RULE>
0

$$$$

NP0043969
     RDKit          3D

 70 74  0  0  0  0  0  0  0  0999 V2000
   -5.1646    0.3135    2.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6289    0.9692    1.0302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3168    1.6895    1.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7558    2.4290    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654    2.1805   -0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7634    1.1125   -0.6932 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1906    1.5192   -1.8093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0941    0.6634   -3.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1456    0.5586   -2.2786 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2644    0.9797   -3.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895   -0.4841   -1.2338 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3646   -1.4852   -1.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708    0.2515    0.0811 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2109    1.4564    0.0924 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4604    1.3976    0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4228    0.3620    0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4458   -0.8594    1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3510   -1.8667    0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2659   -1.6096   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1809   -2.6022   -0.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2509   -0.3704   -0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3503    0.6087   -0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665    2.4529    0.7840 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3301    1.7848    1.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2240    2.0181    2.5350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597    0.6501    0.5521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5175   -0.4506    1.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1292   -1.5235    1.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4097   -1.7853    2.7080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5533   -2.5015    0.6169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363   -2.5204   -0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3388   -2.0697   -0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3021   -1.4359    0.0040 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7151   -1.8854   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1254   -1.9278    1.2691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3251    0.0392   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0617    0.5169   -1.1940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9630   -0.3941    1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6533    1.0962    2.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3778   -0.1523    2.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3611    1.7244    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5020    2.3591    2.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864    0.8848    1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3589    3.3720    0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6218    2.9734   -1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563    0.1877   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2068    2.5965   -2.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233    2.0807   -3.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712    0.7347   -2.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    0.5398   -4.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230   -1.0788   -1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212   -2.0777   -0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191   -2.2505   -2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3616   -1.1335   -1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973   -0.4800    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    1.9121   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463    1.2939    2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9754    2.3895    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7330   -1.0748    1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336   -2.8371    1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8565   -2.4413   -1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0068   -0.2358   -1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3600    1.5604   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5423    3.4667    0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681   -2.9627   -1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7122   -2.1382   -1.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0345   -2.7801    0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6730   -2.1068   -1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4519   -1.0722   -0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8350   -2.5317    1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 14 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  1
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  1  1
 33 36  1  0
 36 37  2  0
 36  2  1  0
 26  6  1  0
  9  7  1  0
 26 13  1  0
 22 16  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  6
  3 42  1  0
  3 43  1  0
  4 44  1  0
  5 45  1  0
  6 46  1  6
  7 47  1  6
 10 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  1
 12 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  1
 14 56  1  6
 15 57  1  0
 15 58  1  0
 17 59  1  0
 18 60  1  0
 20 61  1  0
 21 62  1  0
 22 63  1  0
 23 64  1  0
 31 65  1  0
 32 66  1  0
 34 67  1  0
 34 68  1  0
 34 69  1  0
 35 70  1  0
M  END

HEADER    PROTEIN                                 22-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-21         0                                  
HETATM    1  C   UNK     0       9.744   2.491   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.457   2.143   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.496   1.006   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.736  -0.333   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.533   0.286   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.738  -0.814   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.066  -0.034   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.055   1.506   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.394   0.746   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.715   2.266   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.693   1.796   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.399  -0.054   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.938  -0.541   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.516  -2.142   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       5.023   0.698   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       5.766   1.796   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.163   3.351   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.924   3.721   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.804   2.663   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.329   3.104   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.972   4.602   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.092   5.660   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.568   5.219   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.503   5.043   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       7.219   1.315   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.048   2.246   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.274   2.084   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.036   3.786   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.364   4.566   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.245   3.340   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.032   4.586   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.371   3.826   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.985   4.440   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.465   6.227   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.833   6.104   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.076   3.988   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.573   3.254   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    9   10   37                                             
CONECT    9    8    7                                                       
CONECT   10    8   11   36                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11    6   13   25                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21                                                            
CONECT   25   12   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   34   35                                             
CONECT   32   31    2   33                                                  
CONECT   33   32                                                            
CONECT   34   31                                                            
CONECT   35   31                                                            
CONECT   36   10                                                            
CONECT   37    8                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

COMPND    NP0043969
HETATM    1  C1  UNL     1      -5.165   0.314   2.253  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.629   0.969   1.030  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.317   1.689   1.382  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.756   2.429   0.226  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.765   2.181  -0.559  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.763   1.113  -0.693  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.191   1.519  -1.809  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.094   0.663  -3.021  1.00  0.00           O  
HETATM    9  C8  UNL     1       1.146   0.559  -2.279  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.264   0.980  -3.167  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.290  -0.484  -1.234  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.365  -1.485  -1.414  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.371   0.251   0.081  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.211   1.456   0.092  1.00  0.00           C  
HETATM   15  C14 UNL     1       3.460   1.398   0.940  1.00  0.00           C  
HETATM   16  C15 UNL     1       4.423   0.362   0.587  1.00  0.00           C  
HETATM   17  C16 UNL     1       4.446  -0.859   1.194  1.00  0.00           C  
HETATM   18  C17 UNL     1       5.351  -1.867   0.862  1.00  0.00           C  
HETATM   19  C18 UNL     1       6.266  -1.610  -0.129  1.00  0.00           C  
HETATM   20  O2  UNL     1       7.181  -2.602  -0.478  1.00  0.00           O  
HETATM   21  C19 UNL     1       6.251  -0.370  -0.752  1.00  0.00           C  
HETATM   22  C20 UNL     1       5.350   0.609  -0.410  1.00  0.00           C  
HETATM   23  N1  UNL     1       1.367   2.453   0.784  1.00  0.00           N  
HETATM   24  C21 UNL     1       0.330   1.785   1.434  1.00  0.00           C  
HETATM   25  O3  UNL     1      -0.224   2.018   2.535  1.00  0.00           O  
HETATM   26  C22 UNL     1      -0.060   0.650   0.552  1.00  0.00           C  
HETATM   27  O4  UNL     1      -0.518  -0.451   1.142  1.00  0.00           O  
HETATM   28  C23 UNL     1      -1.129  -1.523   1.474  1.00  0.00           C  
HETATM   29  O5  UNL     1      -1.410  -1.785   2.708  1.00  0.00           O  
HETATM   30  O6  UNL     1      -1.553  -2.502   0.617  1.00  0.00           O  
HETATM   31  C24 UNL     1      -2.136  -2.520  -0.595  1.00  0.00           C  
HETATM   32  C25 UNL     1      -3.339  -2.070  -0.934  1.00  0.00           C  
HETATM   33  C26 UNL     1      -4.302  -1.436   0.004  1.00  0.00           C  
HETATM   34  C27 UNL     1      -5.715  -1.885  -0.412  1.00  0.00           C  
HETATM   35  O7  UNL     1      -4.125  -1.928   1.269  1.00  0.00           O  
HETATM   36  C28 UNL     1      -4.325   0.039  -0.079  1.00  0.00           C  
HETATM   37  O8  UNL     1      -4.062   0.517  -1.194  1.00  0.00           O  
HETATM   38  H1  UNL     1      -5.963  -0.394   1.963  1.00  0.00           H  
HETATM   39  H2  UNL     1      -5.653   1.096   2.873  1.00  0.00           H  
HETATM   40  H3  UNL     1      -4.378  -0.152   2.882  1.00  0.00           H  
HETATM   41  H4  UNL     1      -5.361   1.724   0.690  1.00  0.00           H  
HETATM   42  H5  UNL     1      -3.502   2.359   2.259  1.00  0.00           H  
HETATM   43  H6  UNL     1      -2.686   0.885   1.782  1.00  0.00           H  
HETATM   44  H7  UNL     1      -3.359   3.372   0.063  1.00  0.00           H  
HETATM   45  H8  UNL     1      -1.622   2.973  -1.345  1.00  0.00           H  
HETATM   46  H9  UNL     1      -1.356   0.188  -0.985  1.00  0.00           H  
HETATM   47  H10 UNL     1       0.207   2.596  -2.078  1.00  0.00           H  
HETATM   48  H11 UNL     1       2.223   2.081  -3.296  1.00  0.00           H  
HETATM   49  H12 UNL     1       3.271   0.735  -2.801  1.00  0.00           H  
HETATM   50  H13 UNL     1       2.191   0.540  -4.189  1.00  0.00           H  
HETATM   51  H14 UNL     1       0.323  -1.079  -1.248  1.00  0.00           H  
HETATM   52  H15 UNL     1       2.421  -2.078  -0.456  1.00  0.00           H  
HETATM   53  H16 UNL     1       2.119  -2.251  -2.200  1.00  0.00           H  
HETATM   54  H17 UNL     1       3.362  -1.134  -1.638  1.00  0.00           H  
HETATM   55  H18 UNL     1       1.797  -0.480   0.806  1.00  0.00           H  
HETATM   56  H19 UNL     1       2.413   1.912  -0.895  1.00  0.00           H  
HETATM   57  H20 UNL     1       3.146   1.294   2.002  1.00  0.00           H  
HETATM   58  H21 UNL     1       3.975   2.389   0.806  1.00  0.00           H  
HETATM   59  H22 UNL     1       3.733  -1.075   1.988  1.00  0.00           H  
HETATM   60  H23 UNL     1       5.334  -2.837   1.377  1.00  0.00           H  
HETATM   61  H24 UNL     1       7.856  -2.441  -1.195  1.00  0.00           H  
HETATM   62  H25 UNL     1       7.007  -0.236  -1.532  1.00  0.00           H  
HETATM   63  H26 UNL     1       5.360   1.560  -0.908  1.00  0.00           H  
HETATM   64  H27 UNL     1       1.542   3.467   0.772  1.00  0.00           H  
HETATM   65  H28 UNL     1      -1.568  -2.963  -1.445  1.00  0.00           H  
HETATM   66  H29 UNL     1      -3.712  -2.138  -1.974  1.00  0.00           H  
HETATM   67  H30 UNL     1      -6.035  -2.780   0.172  1.00  0.00           H  
HETATM   68  H31 UNL     1      -5.673  -2.107  -1.498  1.00  0.00           H  
HETATM   69  H32 UNL     1      -6.452  -1.072  -0.275  1.00  0.00           H  
HETATM   70  H33 UNL     1      -4.835  -2.532   1.592  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3   36   41
CONECT    3    4   42   43
CONECT    4    5    5   44
CONECT    5    6   45
CONECT    6    7   26   46
CONECT    7    8    9   47
CONECT    8    9
CONECT    9   10   11
CONECT   10   48   49   50
CONECT   11   12   13   51
CONECT   12   52   53   54
CONECT   13   14   26   55
CONECT   14   15   23   56
CONECT   15   16   57   58
CONECT   16   17   17   22
CONECT   17   18   59
CONECT   18   19   19   60
CONECT   19   20   21
CONECT   20   61
CONECT   21   22   22   62
CONECT   22   63
CONECT   23   24   64
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31
CONECT   31   32   32   65
CONECT   32   33   66
CONECT   33   34   35   36
CONECT   34   67   68   69
CONECT   35   70
CONECT   36   37   37
END

NP0043969
     RDKit          3D

70 74  0  0  0  0  0  0  0  0999 V2000
   -5.1646    0.3135    2.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6289    0.9692    1.0302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3168    1.6895    1.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7558    2.4290    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654    2.1805   -0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7634    1.1125   -0.6932 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1906    1.5192   -1.8093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0941    0.6634   -3.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1456    0.5586   -2.2786 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2644    0.9797   -3.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895   -0.4841   -1.2338 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3646   -1.4852   -1.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708    0.2515    0.0811 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2109    1.4564    0.0924 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4604    1.3976    0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4228    0.3620    0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4458   -0.8594    1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3510   -1.8667    0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2659   -1.6096   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1809   -2.6022   -0.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2509   -0.3704   -0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3503    0.6087   -0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665    2.4529    0.7840 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3301    1.7848    1.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2240    2.0181    2.5350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597    0.6501    0.5521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5175   -0.4506    1.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1292   -1.5235    1.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4097   -1.7853    2.7080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5533   -2.5015    0.6169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363   -2.5204   -0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3388   -2.0697   -0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3021   -1.4359    0.0040 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7151   -1.8854   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1254   -1.9278    1.2691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3251    0.0392   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0617    0.5169   -1.1940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9630   -0.3941    1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6533    1.0962    2.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3778   -0.1523    2.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3611    1.7244    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5020    2.3591    2.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864    0.8848    1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3589    3.3720    0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6218    2.9734   -1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563    0.1877   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2068    2.5965   -2.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233    2.0807   -3.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712    0.7347   -2.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    0.5398   -4.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230   -1.0788   -1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212   -2.0777   -0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191   -2.2505   -2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3616   -1.1335   -1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973   -0.4800    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    1.9121   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463    1.2939    2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9754    2.3895    0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7330   -1.0748    1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336   -2.8371    1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8565   -2.4413   -1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0068   -0.2358   -1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3600    1.5604   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5423    3.4667    0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681   -2.9627   -1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7122   -2.1382   -1.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0345   -2.7801    0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6730   -2.1068   -1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4519   -1.0722   -0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8350   -2.5317    1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 14 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  1
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  1  1
 33 36  1  0
 36 37  2  0
 36  2  1  0
 26  6  1  0
  9  7  1  0
 26 13  1  0
 22 16  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  6
  3 42  1  0
  3 43  1  0
  4 44  1  0
  5 45  1  0
  6 46  1  6
  7 47  1  6
 10 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  1
 12 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  1
 14 56  1  6
 15 57  1  0
 15 58  1  0
 17 59  1  0
 18 60  1  0
 20 61  1  0
 21 62  1  0
 22 63  1  0
 23 64  1  0
 31 65  1  0
 32 66  1  0
 34 67  1  0
 34 68  1  0
 34 69  1  0
 35 70  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₃NO₈

Average Mass

511.5710 Da

Monoisotopic Mass

511.22062 Da

IUPAC Name

(1S,5E,7R,9S,11E,13S,14S,16R,17S,18S,19S)-7-hydroxy-19-[(4-hydroxyphenyl)methyl]-7,9,16,17-tetramethyl-2,4,15-trioxa-20-azatetracyclo[11.8.0.0^{1,18}.0^{14,16}]henicosa-5,11-diene-3,8,21-trione

Traditional Name

(1S,5E,7R,9S,11E,13S,14S,16R,17S,18S,19S)-7-hydroxy-19-[(4-hydroxyphenyl)methyl]-7,9,16,17-tetramethyl-2,4,15-trioxa-20-azatetracyclo[11.8.0.0^{1,18}.0^{14,16}]henicosa-5,11-diene-3,8,21-trione

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@H]2[C@H](CC3=CC=C(O)C=C3)NC(=O)[C@]22OC(=O)O\C=C\[C@@](C)(O)C(=O)[C@@H](C)C\C=C\[C@H]2[C@@H]2O[C@]12C

InChI Identifier

InChI=1S/C28H33NO8/c1-15-6-5-7-19-23-27(4,36-23)16(2)21-20(14-17-8-10-18(30)11-9-17)29-24(32)28(19,21)37-25(33)35-13-12-26(3,34)22(15)31/h5,7-13,15-16,19-21,23,30,34H,6,14H2,1-4H3,(H,29,32)/b7-5+,13-12+/t15-,16-,19-,20-,21-,23-,26+,27+,28+/m0/s1

InChI Key

CNZLGXYXQHQUGI-MFXLXQLLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Eutypella scoparia	Linigton's dataset	Thippaya Kongprapan, Vatcharin Rukachaisirikul, Saowanit Saithong, Souwalak Phongpaichit, Wimarak...

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoindoles and derivatives. These are polycyclic compounds containing an isoindole moiety, which is structurally characterized by a cyclohexadiene fused to a pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Not Available

Direct Parent

Isoindoles and derivatives

Alternative Parents

Substituents

Isoindole or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Oxepane
Benzenoid
Carbonic acid diester
Monocyclic benzene moiety
Acyloin
Cyclic carboximidic acid
Tertiary alcohol
Pyrroline
Enol ester
Cyclic ketone
Carbonic acid derivative
Ketone
Oxacycle
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Ether
Oxirane
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.37	ALOGPS
logP	3.4	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	134.69 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	133.31 m³·mol⁻¹	ChemAxon
Polarizability	53.33 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441995

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584279

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Thippaya Kongprapan, Vatcharin Rukachaisirikul, Saowanit Saithong, Souwalak Phongpaichit, Wimarak Poonsuwan, Jariya Sakayaroj (2015). Thippaya Kongprapan, Vatcharin Rukachaisirikul, Saowanit Saithong, Souwalak Phongpaichit, Wimarak Poonsuwan, Jariya Sakayaroj. Cytotoxic cytochalasins from the endophytic fungus Eutypella scoparia PSU-H267 Phytochemistry Letters, Volume 13, September 2015, Pages 171-176 DOI: 10.1016/j.phytol.2015.06.010. Phytochemistry Letters.

Showing NP-Card for Scoparasin C (NP0043969)

MOL for NP0043969 (Scoparasin C)

3D MOL for NP0043969 (Scoparasin C)

3D SDF for NP0043969 (Scoparasin C)

3D-SDF for NP0043969 (Scoparasin C)

PDB for NP0043969 (Scoparasin C)

3D PDB for NP0043969 (Scoparasin C)

SMILES for NP0043969 (Scoparasin C)

INCHI for NP0043969 (Scoparasin C)

Structure for NP0043969 (Scoparasin C)

3D Structure for NP0043969 (Scoparasin C)