NP-MRD: Showing NP-Card for Deoxyapoaranotin (NP0009616)

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Record Information

Version

2.0

Created at

2021-01-05 19:13:59 UTC

Updated at

2021-07-15 17:03:46 UTC

NP-MRD ID

NP0009616

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Deoxyapoaranotin

Provided By

NPAtlas

Description

Deoxyapoaranotin belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole. Deoxyapoaranotin is found in Aspergillus sp. KMD 901. Deoxyapoaranotin was first documented in 2011 (PMID: 21122037). Based on a literature review very few articles have been published on Deoxyapoaranotin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106513D          

 45 50  0  0  0  0            999 V2000
   -5.2444    1.0293   -2.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558    1.0115   -1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4752    2.0702   -0.9727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8851   -0.0855   -0.3002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8120   -0.0387    0.6682 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4324   -0.0398    1.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7693   -1.0257    2.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5608   -2.3895    2.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3318   -2.9123    1.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6319   -2.2479    1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3137   -2.8028    0.5355 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5013   -1.5813    0.6711 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9813   -1.2295    2.4071 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5427    1.7550   -0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6677    2.4326   -1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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   -4.1558    1.0115   -1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306242106513D          

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   -4.1558    1.0115   -1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0009616

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C([H])=C2C(=C1[H])N1C(=O)[C@@]34SS[C@@]1(C(=O)N3[C@@]1([H])C(=C([H])OC([H])=C([H])[C@]1([H])OC(=O)C([H])([H])[H])C4([H])[H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H16N2O5S2/c1-11(23)27-15-6-7-26-10-13-9-20-17(24)21-14-5-3-2-4-12(14)8-19(21,28-29-20)18(25)22(20)16(13)15/h2-7,10,15-16H,8-9H2,1H3/t15-,16-,19+,20+/m0/s1

> <INCHI_KEY>
NUWJPBORJRNCDP-XAMWDVODSA-N

> <FORMULA>
C20H16N2O5S2

> <MOLECULAR_WEIGHT>
428.48

> <EXACT_MASS>
428.050063971

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
41.457507269791364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4S,5S,12R)-2,13-dioxo-8-oxa-22,23-dithia-3,14-diazahexacyclo[10.9.2.0^{1,14}.0^{3,12}.0^{4,10}.0^{15,20}]tricosa-6,9,15,17,19-pentaen-5-yl acetate

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
2.0817829743333336

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.156626888114108

> <JCHEM_POLAR_SURFACE_AREA>
76.15

> <JCHEM_REFRACTIVITY>
107.84689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,5S,12R)-2,13-dioxo-8-oxa-22,23-dithia-3,14-diazahexacyclo[10.9.2.0^{1,14}.0^{3,12}.0^{4,10}.0^{15,20}]tricosa-6,9,15,17,19-pentaen-5-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 50  0  0  0  0  0  0  0  0999 V2000
   -5.2444    1.0293   -2.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558    1.0115   -1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4752    2.0702   -0.9727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8851   -0.0855   -0.3002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8120   -0.0387    0.6682 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4324   -0.0398    1.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7693   -1.0257    2.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5608   -2.3895    2.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3318   -2.9123    1.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6319   -2.2479    1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3137   -2.8028    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5013   -1.5813    0.6711 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9813   -1.2295    2.4071 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    0.7997    2.1960 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908    1.0158    0.3749 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2199    2.2334   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427    1.7550   -0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6677    2.4326   -1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8168    1.7955   -1.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8323    0.4120   -1.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7092   -0.2803   -1.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496    0.3754   -0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3071   -0.1387   -0.1792 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6823   -1.4336   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2073   -2.3257   -0.8709 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1767    0.7997    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486    1.7410   -0.5180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4014   -0.4646    0.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7656   -0.9870    0.3291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4745   -0.0151   -2.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8381    1.5289   -3.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1235    1.5978   -1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3777    1.0037    0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6848    0.9328    2.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2391   -0.8101    3.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740   -3.8416    2.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073   -3.6594    1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930   -3.0842   -0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    2.5932   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3192    3.0724    0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6219    3.5232   -0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6671    2.3948   -1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7440   -0.0631   -1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7338   -1.3612   -1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297   -1.3003   -0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 12 11  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 15 26  1  6
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29  5  1  0
 29 10  1  0
 12 24  1  6
 28 12  1  0
 23 15  1  0
 22 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  6
  6 34  1  0
  7 35  1  0
  9 36  1  0
 11 37  1  0
 11 38  1  0
 16 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 29 45  1  6
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      -5.244   1.029  -2.103  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.156   1.012  -1.086  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.475   2.070  -0.973  0.00  0.00           O+0
HETATM    4  O   UNK     0      -3.885  -0.086  -0.300  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.812  -0.039   0.668  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.432  -0.040   1.982  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.769  -1.026   2.776  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.561  -2.389   2.452  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.332  -2.912   1.961  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.632  -2.248   1.061  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.314  -2.803   0.536  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.501  -1.581   0.671  0.00  0.00           C+0
HETATM   13  S   UNK     0       0.981  -1.230   2.407  0.00  0.00           S+0
HETATM   14  S   UNK     0       1.717   0.800   2.196  0.00  0.00           S+0
HETATM   15  C   UNK     0       1.591   1.016   0.375  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.220   2.233  -0.129  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.543   1.755  -0.614  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.668   2.433  -1.019  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.817   1.796  -1.442  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.832   0.412  -1.458  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.709  -0.280  -1.055  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.550   0.375  -0.628  0.00  0.00           C+0
HETATM   23  N   UNK     0       2.307  -0.139  -0.179  0.00  0.00           N+0
HETATM   24  C   UNK     0       1.682  -1.434  -0.164  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.207  -2.326  -0.871  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.177   0.800   0.020  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.449   1.741  -0.518  0.00  0.00           O+0
HETATM   28  N   UNK     0      -0.401  -0.465   0.306  0.00  0.00           N+0
HETATM   29  C   UNK     0      -1.766  -0.987   0.329  0.00  0.00           C+0
HETATM   30  H   UNK     0      -5.474  -0.015  -2.359  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.838   1.529  -3.005  0.00  0.00           H+0
HETATM   32  H   UNK     0      -6.123   1.598  -1.737  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.378   1.004   0.537  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.685   0.933   2.434  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.239  -0.810   3.747  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.974  -3.842   2.320  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.007  -3.659   1.125  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.393  -3.084  -0.513  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.667   2.593  -1.034  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.319   3.072   0.589  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.622   3.523  -0.993  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.667   2.395  -1.747  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.744  -0.063  -1.794  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.734  -1.361  -1.073  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.930  -1.300  -0.758  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   29   33                                             
CONECT    6    5    7   34                                                  
CONECT    7    6    8   35                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   36                                                  
CONECT   10    9   11   29                                                  
CONECT   11   10   12   37   38                                             
CONECT   12   11   13   24   28                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   26   23                                             
CONECT   16   15   17   39   40                                             
CONECT   17   16   18   22                                                  
CONECT   18   17   19   41                                                  
CONECT   19   18   20   42                                                  
CONECT   20   19   21   43                                                  
CONECT   21   20   22   44                                                  
CONECT   22   21   23   17                                                  
CONECT   23   22   24   15                                                  
CONECT   24   23   25   12                                                  
CONECT   25   24                                                            
CONECT   26   15   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   12                                                  
CONECT   29   28    5   10   45                                             
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    5                                                            
CONECT   34    6                                                            
CONECT   35    7                                                            
CONECT   36    9                                                            
CONECT   37   11                                                            
CONECT   38   11                                                            
CONECT   39   16                                                            
CONECT   40   16                                                            
CONECT   41   18                                                            
CONECT   42   19                                                            
CONECT   43   20                                                            
CONECT   44   21                                                            
CONECT   45   29                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

RDKit          3D

45 50  0  0  0  0  0  0  0  0999 V2000
   -5.2444    1.0293   -2.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558    1.0115   -1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4752    2.0702   -0.9727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8851   -0.0855   -0.3002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8120   -0.0387    0.6682 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4324   -0.0398    1.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7693   -1.0257    2.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5608   -2.3895    2.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3318   -2.9123    1.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6319   -2.2479    1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3137   -2.8028    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5013   -1.5813    0.6711 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9813   -1.2295    2.4071 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    0.7997    2.1960 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908    1.0158    0.3749 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2199    2.2334   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427    1.7550   -0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6677    2.4326   -1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8168    1.7955   -1.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8323    0.4120   -1.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7092   -0.2803   -1.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496    0.3754   -0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3071   -0.1387   -0.1792 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6823   -1.4336   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2073   -2.3257   -0.8709 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1767    0.7997    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486    1.7410   -0.5180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4014   -0.4646    0.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7656   -0.9870    0.3291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4745   -0.0151   -2.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8381    1.5289   -3.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1235    1.5978   -1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3777    1.0037    0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6848    0.9328    2.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2391   -0.8101    3.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740   -3.8416    2.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073   -3.6594    1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930   -3.0842   -0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    2.5932   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3192    3.0724    0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6219    3.5232   -0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6671    2.3948   -1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7440   -0.0631   -1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7338   -1.3612   -1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297   -1.3003   -0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 12 11  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 15 26  1  6
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29  5  1  0
 29 10  1  0
 12 24  1  6
 28 12  1  0
 23 15  1  0
 22 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  6
  6 34  1  0
  7 35  1  0
  9 36  1  0
 11 37  1  0
 11 38  1  0
 16 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 29 45  1  6
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1R,4S,5S,12R)-2,13-Dioxo-8-oxa-22,23-dithia-3,14-diazahexacyclo[10.9.2.0,.0,.0,.0,]tricosa-6,9,15,17,19-pentaen-5-yl acetic acid	Generator

Chemical Formula

C₂₀H₁₆N₂O₅S₂

Average Mass

428.4800 Da

Monoisotopic Mass

428.05006 Da

IUPAC Name

(1R,4S,5S,12R)-2,13-dioxo-8-oxa-22,23-dithia-3,14-diazahexacyclo[10.9.2.0^{1,14}.0^{3,12}.0^{4,10}.0^{15,20}]tricosa-6,9,15,17,19-pentaen-5-yl acetate

Traditional Name

(1R,4S,5S,12R)-2,13-dioxo-8-oxa-22,23-dithia-3,14-diazahexacyclo[10.9.2.0^{1,14}.0^{3,12}.0^{4,10}.0^{15,20}]tricosa-6,9,15,17,19-pentaen-5-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1C=COC=C2C[C@@]34SS[C@]5(CC6=CC=CC=C6N5C3=O)C(=O)N4[C@H]12

InChI Identifier

InChI=1S/C20H16N2O5S2/c1-11(23)27-15-6-7-26-10-13-9-20-17(24)21-14-5-3-2-4-12(14)8-19(21,28-29-20)18(25)22(20)16(13)15/h2-7,10,15-16H,8-9H2,1H3/t15-,16-,19+,20+/m0/s1

InChI Key

NUWJPBORJRNCDP-XAMWDVODSA-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
Aspergillus sp. KMD 901	NPAtlas	21122037

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolecarboxylic acids and derivatives

Direct Parent

Indolecarboxylic acids and derivatives

Alternative Parents

Substituents

Indolecarboxylic acid derivative
Alpha-amino acid or derivatives
Epipolythiodioxopiperazine
Thiodioxopiperazine
Dioxopiperazine
2,5-dioxopiperazine
N-alkylpiperazine
1,4-diazinane
Piperazine
Dithiazinane
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Organic disulfide
Lactam
Carboxylic acid ester
Azacycle
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Hydrocarbon derivative
Organooxygen compound
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	1.78	ALOGPS
logP	2.08	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	76.15 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	107.85 m³·mol⁻¹	ChemAxon
Polarizability	41.46 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA014102

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

27022859

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102266754

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Choi EJ, Park JS, Kim YJ, Jung JH, Lee JK, Kwon HC, Yang HO: Apoptosis-inducing effect of diketopiperazine disulfides produced by Aspergillus sp. KMD 901 isolated from marine sediment on HCT116 colon cancer cell lines. J Appl Microbiol. 2011 Jan;110(1):304-13. doi: 10.1111/j.1365-2672.2010.04885.x. Epub 2010 Dec 2. [PubMed:21122037 ]

Showing NP-Card for Deoxyapoaranotin (NP0009616)

MOL for NP0009616 (Deoxyapoaranotin)

3D MOL for NP0009616 (Deoxyapoaranotin)

3D SDF for NP0009616 (Deoxyapoaranotin)

3D-SDF for NP0009616 (Deoxyapoaranotin)

PDB for NP0009616 (Deoxyapoaranotin)

3D PDB for NP0009616 (Deoxyapoaranotin)

SMILES for NP0009616 (Deoxyapoaranotin)

INCHI for NP0009616 (Deoxyapoaranotin)

Structure for NP0009616 (Deoxyapoaranotin)

3D Structure for NP0009616 (Deoxyapoaranotin)