NP-MRD: Showing NP-Card for Asperindole A (NP0018399)

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Record Information

Version

2.0

Created at

2021-01-06 03:02:17 UTC

Updated at

2021-07-15 17:28:06 UTC

NP-MRD ID

NP0018399

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Asperindole A

Provided By

NPAtlas

Description

Asperindole A is found in Aspergillus sp. Asperindole A was first documented in 2018 (PMID: 29987238). Based on a literature review very few articles have been published on Asperindole A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104333D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242104333D          

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    5.7923   -0.5884   -1.0773 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7271    0.2817   -1.3170 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2034    1.5036   -2.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240   -0.3437   -2.1547 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.7596    0.8372   -1.4796 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0657    0.7592    2.1255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2005   -1.5335    1.9450 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.3694    0.2788   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0988    0.4380   -2.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8388   -0.4805    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5242   -0.1421   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643    0.2613    0.8448 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.5173   -0.2771    0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5377   -0.7441    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0551    0.7484   -0.0320 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8205    1.2811   -0.4487 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4040    0.2157   -2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1169    1.7862   -1.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1382    1.9126    0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7349   -1.8575   -0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7164    0.6247    2.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5283   -2.3012    1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5355   -1.8867    2.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670   -2.0841    3.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559   -0.3918    3.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401   -1.8644    1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2601    0.9449   -2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8526    0.8030   -3.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8212   -0.6423   -0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1514   -0.8480    1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2206    2.0075    1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827    1.3446    2.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5037    2.2957    1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253   -1.3859    2.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6143    1.6026    0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
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  5  6  1  0  0  0  0
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  9  8  1  6  0  0  0
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 32  9  1  0  0  0  0
 37  9  1  0  0  0  0
 30 12  1  0  0  0  0
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  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
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 33 68  1  0  0  0  0
 36 69  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0018399

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12C3=C([H])C(=O)[C@]4([H])O[C@]3(OC([H])([H])[C@@]4(OC(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]1(C3=C(C4=C([H])C([H])=C(Cl)C([H])=C4N3[H])C([H])([H])[C@]1([H])C([H])([H])C2([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H32ClNO6/c1-15(32)36-25(2)14-35-29-10-9-26(3)27(4)16(7-8-28(26,34)22(29)13-21(33)24(25)37-29)11-19-18-6-5-17(30)12-20(18)31-23(19)27/h5-6,12-13,16,24,31,34H,7-11,14H2,1-4H3/t16-,24-,25-,26+,27+,28+,29+/m0/s1

> <INCHI_KEY>
TXNJCXRRMWHWPI-VZTTULSBSA-N

> <FORMULA>
C29H32ClNO6

> <MOLECULAR_WEIGHT>
526.03

> <EXACT_MASS>
525.1918155

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
56.74981733772668

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4R,5S,16S,19S,23R,24S)-10-chloro-19-hydroxy-4,5,24-trimethyl-22-oxo-26,27-dioxa-7-azaheptacyclo[21.3.1.0^{1,20}.0^{4,19}.0^{5,16}.0^{6,14}.0^{8,13}]heptacosa-6(14),8(13),9,11,20-pentaen-24-yl acetate

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
4.364661445333333

> <ALOGPS_LOGS>
-5.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.478364040423127

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.617180143089769

> <JCHEM_PKA_STRONGEST_BASIC>
-3.40336150710187

> <JCHEM_POLAR_SURFACE_AREA>
97.85

> <JCHEM_REFRACTIVITY>
136.7841

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.25e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4R,5S,16S,19S,23R,24S)-10-chloro-19-hydroxy-4,5,24-trimethyl-22-oxo-26,27-dioxa-7-azaheptacyclo[21.3.1.0^{1,20}.0^{4,19}.0^{5,16}.0^{6,14}.0^{8,13}]heptacosa-6(14),8(13),9,11,20-pentaen-24-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 69 75  0  0  0  0  0  0  0  0999 V2000
    8.0608   -0.9910   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8740   -0.1456   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8966    1.0497    0.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7271    0.2817   -1.3170 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2034    1.5036   -2.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240   -0.3437   -2.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651   -0.7708   -1.3897 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    0.2507   -0.7226 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7596    0.8372   -1.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3648    1.2677   -0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905    0.0034    0.1340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0132   -1.0459   -0.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1774   -0.3064    1.1940 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0657    0.7592    2.1255 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4828   -1.1888    2.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8726   -0.5108    2.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4116   -0.1746    0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3694    0.2788   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8149    0.5771   -1.2534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1218    0.3305   -1.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0988    0.4380   -2.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4126    0.0995   -2.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6498    0.2449   -3.2612 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.7862   -0.3641   -0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2020    1.5145    1.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5377   -0.7441    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8875   -0.9668    1.3580 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8205    1.2811   -0.4487 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4040    0.2157   -2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1382    1.9126    0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8981    0.4168    2.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4208   -1.3562    2.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2601    0.9449   -2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8526    0.8030   -3.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8212   -0.6423   -0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1514   -0.8480    1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2206    2.0075    1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827    1.3446    2.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5037    2.2957    1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253   -1.3859    2.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6143    1.6026    0.4172 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
  5  4  1  1
  5  6  1  0
  5  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
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 23 24  2  0
 24 25  1  0
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 27 28  1  0
 28 29  2  0
 21 30  1  0
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 14 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 36  5  1  0
 32  9  1  0
 37  9  1  0
 30 12  1  0
 30 18  1  0
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 29 23  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  6 41  1  0
  6 42  1  0
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  7 44  1  0
  7 45  1  0
 10 46  1  0
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 24 62  1  0
 27 63  1  0
 28 64  1  0
 31 65  1  0
 31 66  1  0
 31 67  1  0
 33 68  1  0
 36 69  1  1
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       8.061  -0.991  -0.057  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.874  -0.146  -0.368  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.897   1.050   0.064  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.792  -0.588  -1.077  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.727   0.282  -1.317  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.203   1.504  -2.103  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.624  -0.344  -2.155  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.565  -0.771  -1.390  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.890   0.251  -0.723  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.760   0.837  -1.480  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.365   1.268  -0.560  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.891   0.003   0.134  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.013  -1.046  -0.908  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.177  -0.306   1.194  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.066   0.759   2.126  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.201  -1.534   1.945  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.483  -1.189   2.737  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.493  -0.941   1.712  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.873  -0.511   2.143  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.412  -0.175   0.765  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.369   0.279  -0.018  0.00  0.00           C+0
HETATM   22  N   UNK     0      -3.815   0.577  -1.253  0.00  0.00           N+0
HETATM   23  C   UNK     0      -5.122   0.331  -1.296  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.099   0.438  -2.259  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.413   0.100  -2.013  0.00  0.00           C+0
HETATM   26 Cl   UNK     0      -8.650   0.245  -3.261  0.00  0.00          Cl+0
HETATM   27  C   UNK     0      -7.786  -0.364  -0.771  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.839  -0.481   0.201  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.524  -0.142  -0.044  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.164   0.261   0.845  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.202   1.515   1.670  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.517  -0.277   0.620  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.538  -0.744   1.320  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.888  -0.369   0.918  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.888  -0.967   1.358  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.055   0.748  -0.032  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.821   1.281  -0.449  0.00  0.00           O+0
HETATM   38  H   UNK     0       8.972  -0.371  -0.106  0.00  0.00           H+0
HETATM   39  H   UNK     0       7.956  -1.283   1.026  0.00  0.00           H+0
HETATM   40  H   UNK     0       8.098  -1.910  -0.650  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.146   1.279  -2.652  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.316   2.381  -1.423  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.460   1.813  -2.867  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.210   0.390  -2.897  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.999  -1.187  -2.733  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.404   0.216  -2.325  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.117   1.786  -1.972  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.138   1.913   0.220  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.153   1.815  -1.074  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.735  -1.857  -0.696  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.409  -0.566  -1.849  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.039  -1.540  -1.059  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.716   0.625   2.845  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.528  -2.301   1.210  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.536  -1.887   2.652  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.767  -2.084   3.333  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.256  -0.392   3.440  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.640  -1.864   1.117  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.898   0.417   2.716  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.421  -1.356   2.587  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.260   0.945  -2.075  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.853   0.803  -3.267  0.00  0.00           H+0
HETATM   63  H   UNK     0      -8.821  -0.642  -0.540  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.151  -0.848   1.175  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.221   2.007   1.611  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.083   1.345   2.765  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.504   2.296   1.377  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.425  -1.386   2.170  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.614   1.603   0.417  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7   36                                             
CONECT    6    5   41   42   43                                             
CONECT    7    5    8   44   45                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   32   37                                             
CONECT   10    9   11   46   47                                             
CONECT   11   10   12   48   49                                             
CONECT   12   11   13   14   30                                             
CONECT   13   12   50   51   52                                             
CONECT   14   12   15   16   32                                             
CONECT   15   14   53                                                       
CONECT   16   14   17   54   55                                             
CONECT   17   16   18   56   57                                             
CONECT   18   17   19   30   58                                             
CONECT   19   18   20   59   60                                             
CONECT   20   19   21   29                                                  
CONECT   21   20   22   30                                                  
CONECT   22   21   23   61                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25   62                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   63                                                  
CONECT   28   27   29   64                                                  
CONECT   29   28   20   23                                                  
CONECT   30   21   31   12   18                                             
CONECT   31   30   65   66   67                                             
CONECT   32   14   33    9                                                  
CONECT   33   32   34   68                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37    5   69                                             
CONECT   37   36    9                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   19                                                            
CONECT   61   22                                                            
CONECT   62   24                                                            
CONECT   63   27                                                            
CONECT   64   28                                                            
CONECT   65   31                                                            
CONECT   66   31                                                            
CONECT   67   31                                                            
CONECT   68   33                                                            
CONECT   69   36                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  150    0
END

RDKit          3D

69 75  0  0  0  0  0  0  0  0999 V2000
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    6.8740   -0.1456   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7596    0.8372   -1.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3648    1.2677   -0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0132   -1.0459   -0.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1774   -0.3064    1.1940 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0657    0.7592    2.1255 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9560   -1.2830    1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0983   -1.9098   -0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8526    0.8030   -3.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2206    2.0075    1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4253   -1.3859    2.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6143    1.6026    0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 10 47  1  0
 11 48  1  0
 11 49  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  6
 19 59  1  0
 19 60  1  0
 22 61  1  0
 24 62  1  0
 27 63  1  0
 28 64  1  0
 31 65  1  0
 31 66  1  0
 31 67  1  0
 33 68  1  0
 36 69  1  1
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1R,4R,5S,16S,19S,23R,24S)-10-Chloro-19-hydroxy-4,5,24-trimethyl-22-oxo-26,27-dioxa-7-azaheptacyclo[21.3.1.0,.0,.0,.0,.0,]heptacosa-6(14),8(13),9,11,20-pentaen-24-yl acetic acid	Generator

Chemical Formula

C₂₉H₃₂ClNO₆

Average Mass

526.0300 Da

Monoisotopic Mass

525.19182 Da

IUPAC Name

(1R,4R,5S,16S,19S,23R,24S)-10-chloro-19-hydroxy-4,5,24-trimethyl-22-oxo-26,27-dioxa-7-azaheptacyclo[21.3.1.0^{1,20}.0^{4,19}.0^{5,16}.0^{6,14}.0^{8,13}]heptacosa-6(14),8(13),9,11,20-pentaen-24-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@]1(C)CO[C@@]23CC[C@]4(C)[C@]5(C)[C@H](CC6=C5NC5=C6C=CC(Cl)=C5)CC[C@@]4(O)C2=CC(=O)[C@@H]1O3

InChI Identifier

InChI=1S/C29H32ClNO6/c1-15(32)36-25(2)14-35-29-10-9-26(3)27(4)16(7-8-28(26,34)22(29)13-21(33)24(25)37-29)11-19-18-6-5-17(30)12-20(18)31-23(19)27/h5-6,12-13,16,24,31,34H,7-11,14H2,1-4H3/t16-,24-,25-,26+,27+,28+,29+/m0/s1

InChI Key

TXNJCXRRMWHWPI-VZTTULSBSA-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.	NPAtlas	29987238

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	4.2	ALOGPS
logP	4.36	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	13.62	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	97.85 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	136.78 m³·mol⁻¹	ChemAxon
Polarizability	56.75 Å³	ChemAxon
Number of Rings	7	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

NPA023367

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

71048417

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139590649

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ivanets EV, Yurchenko AN, Smetanina OF, Rasin AB, Zhuravleva OI, Pivkin MV, Popov RS, von Amsberg G, Afiyatullov SS, Dyshlovoy SA: Asperindoles A(-)D and a p-Terphenyl Derivative from the Ascidian-Derived Fungus Aspergillus sp. KMM 4676. Mar Drugs. 2018 Jul 9;16(7). pii: md16070232. doi: 10.3390/md16070232. [PubMed:29987238 ]

Showing NP-Card for Asperindole A (NP0018399)

MOL for NP0018399 (Asperindole A)

3D MOL for NP0018399 (Asperindole A)

3D SDF for NP0018399 (Asperindole A)

3D-SDF for NP0018399 (Asperindole A)

PDB for NP0018399 (Asperindole A)

3D PDB for NP0018399 (Asperindole A)

SMILES for NP0018399 (Asperindole A)

INCHI for NP0018399 (Asperindole A)

Structure for NP0018399 (Asperindole A)

3D Structure for NP0018399 (Asperindole A)