NP-MRD: Showing NP-Card for Nocardiopsin A (NP0008987)

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Record Information

Version

2.0

Created at

2020-12-09 06:27:40 UTC

Updated at

2021-07-15 17:01:59 UTC

NP-MRD ID

NP0008987

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nocardiopsin A

Provided By

NPAtlas

Description

Nocardiopsin A belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group. Nocardiopsin A is found in Nocardiopsis. Based on a literature review very few articles have been published on Nocardiopsin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120303D          

 92 94  0  0  0  0            999 V2000
    8.5536   -0.8243    1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5224   -1.0792   -0.0198 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3708   -0.1969    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6007    0.9686    0.5273 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9460   -0.7152    0.2907 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0678    0.4412    0.6009 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1859    1.4214   -0.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468    0.1579    0.9756 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5716   -0.8621    2.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8748   -0.4067   -0.1621 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.8447    1.5767    1.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3431    2.6662    1.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5713    3.6982    0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9562    4.9073    1.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136    3.5395    0.0724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5765    4.3005   -1.1912 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.5674   -3.2435   -1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

 92 94  0  0  0  0  0  0  0  0999 V2000
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 37 92  1  6
M  END


  Mrv1652307012120303D          

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 37 92  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0008987

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])C(=O)C([H])([H])C([H])([H])[H])[C@]1(OC(=O)[C@@]2([H])N(C(=O)\C([H])=C([H])/C([H])([H])C([H])([H])[C@]([H])(C(=O)\C(=C([H])/C([H])([H])C([H])([H])[C@]3([H])O[C@@]([H])(C([H])([H])C3([H])[H])[C@@]([H])(C([H])([H])[H])C1([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H51NO7/c1-6-25(35)20-29(36)33(5)21-24(4)28-18-17-26(40-28)14-11-13-23(3)31(38)22(2)12-7-8-16-30(37)34-19-10-9-15-27(34)32(39)41-33/h8,13,16,22,24,26-29,36H,6-7,9-12,14-15,17-21H2,1-5H3/b16-8-,23-13-/t22-,24+,26+,27+,28+,29-,33+/m1/s1

> <INCHI_KEY>
UMKYPSRHNFTVJD-ZQWPKFNTSA-N

> <FORMULA>
C33H51NO7

> <MOLECULAR_WEIGHT>
573.771

> <EXACT_MASS>
573.366552986

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
65.31887650654298

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4S,7S,14Z,18R,20Z,24S)-4-[(1R)-1-hydroxy-3-oxopentyl]-2,4,18,20-tetramethyl-5,27-dioxa-12-azatricyclo[22.2.1.0^{7,12}]heptacosa-14,20-diene-6,13,19-trione

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
5.517599437999999

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.540647457830854

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.787640519364892

> <JCHEM_PKA_STRONGEST_BASIC>
-0.24658145526104291

> <JCHEM_POLAR_SURFACE_AREA>
110.21000000000001

> <JCHEM_REFRACTIVITY>
159.6026

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,7S,14Z,18R,20Z,24S)-4-[(1R)-1-hydroxy-3-oxopentyl]-2,4,18,20-tetramethyl-5,27-dioxa-12-azatricyclo[22.2.1.0^{7,12}]heptacosa-14,20-diene-6,13,19-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 92 94  0  0  0  0  0  0  0  0999 V2000
    8.5536   -0.8243    1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5224   -1.0792   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3708   -0.1969    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6007    0.9686    0.5273 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9460   -0.7152    0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    0.4412    0.6009 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1859    1.4214   -0.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468    0.1579    0.9756 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5716   -0.8621    2.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8748   -0.4067   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096   -1.8783   -0.3961 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1720   -2.1731   -1.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8654   -2.6964    0.1526 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4254   -3.8196   -0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0919   -3.8290   -0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991   -2.9750    0.7323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5726   -2.3847    0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5539   -2.7686   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9367   -2.8599    0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9809   -2.2635   -0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2990   -2.9851   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8242   -0.9090   -0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3983   -0.5982   -1.7382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0432    0.1498    0.0438 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0697    1.1994    0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167    0.8152   -0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9068    1.4549   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447    1.5767    1.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3431    2.6662    1.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5713    3.6982    0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9562    4.9073    1.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136    3.5395    0.0724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5765    4.3005   -1.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733    5.4685   -1.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    5.1054   -0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649    3.6410   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794    2.7544    0.1565 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9732    2.0301    1.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664    2.0303    2.3287 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1215    1.3320    1.5000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683   -1.9569    0.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1720   -0.1477    1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6890   -1.8113    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4821   -0.4031    0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9602   -0.7603   -0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2022   -2.1099   -0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9801   -1.4722    1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7967   -1.1874   -0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5858    0.9236    1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3513    1.0005   -1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9851   -0.3874    3.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1651   -1.7517    1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972   -1.0141    2.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823   -0.2277    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1104    0.1055   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9348   -2.3333    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0025   -1.4945   -2.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627   -3.1885   -2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.9268   -2.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519   -3.1814    1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933   -3.6890   -1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055   -4.8201   -0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5010   -4.8277   -0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674   -3.2435   -1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9143   -3.5845    1.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4442   -1.2744    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9811   -2.7479    1.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944   -3.8197   -0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4879   -2.1741   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0918   -3.4700    1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3623   -3.6274    0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1603   -2.3226   -0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2409   -3.6795   -1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5837   -0.3277    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6503    2.2215    0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9526    1.1656   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3807    1.0128    1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7564    1.5311   -1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7510    0.1006   -1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9567    0.9411   -0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8942    2.5057   -0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1909    0.8064    1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5204    2.8216    2.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040    3.6816   -2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5606    4.6336   -1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163    6.3648   -0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6838    5.7631   -2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3727    5.4015    0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    5.6489   -0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6657    3.4873    0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2904    3.3955   -1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967    2.0163   -0.7001 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  1
  8 10  1  0
 10 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  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 16 41  1  0
 40  8  1  0
 41 13  1  0
 37 32  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  1
  7 50  1  0
  9 51  1  0
  9 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  1
 12 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  1
 14 61  1  0
 14 62  1  0
 15 63  1  0
 15 64  1  0
 16 65  1  1
 17 66  1  0
 17 67  1  0
 18 68  1  0
 18 69  1  0
 19 70  1  0
 21 71  1  0
 21 72  1  0
 21 73  1  0
 24 74  1  1
 25 75  1  0
 25 76  1  0
 25 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  0
 27 81  1  0
 28 82  1  0
 29 83  1  0
 33 84  1  0
 33 85  1  0
 34 86  1  0
 34 87  1  0
 35 88  1  0
 35 89  1  0
 36 90  1  0
 36 91  1  0
 37 92  1  6
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       8.554  -0.824   1.072  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.522  -1.079  -0.020  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.371  -0.197   0.281  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.601   0.969   0.527  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.946  -0.715   0.291  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.068   0.441   0.601  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.186   1.421  -0.372  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.647   0.158   0.976  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.572  -0.862   2.123  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.875  -0.407  -0.162  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.010  -1.878  -0.396  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.172  -2.173  -1.901  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.865  -2.696   0.153  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.425  -3.820  -0.731  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.092  -3.829  -0.509  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.199  -2.975   0.732  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.573  -2.385   0.934  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.554  -2.769  -0.116  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.937  -2.860   0.406  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.981  -2.264  -0.143  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.299  -2.985  -0.256  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.824  -0.909  -0.637  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.398  -0.598  -1.738  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.043   0.150   0.044  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.070   1.199   0.470  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.117   0.815  -0.910  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.907   1.455  -0.335  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.845   1.577   1.117  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.343   2.666   1.668  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.571   3.698   0.981  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.956   4.907   1.288  0.00  0.00           O+0
HETATM   32  N   UNK     0      -0.514   3.539   0.072  0.00  0.00           N+0
HETATM   33  C   UNK     0      -0.577   4.301  -1.191  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.373   5.468  -1.055  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.525   5.105  -0.151  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.865   3.641  -0.218  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.679   2.754   0.157  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.973   2.030   1.364  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.166   2.030   2.329  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.122   1.332   1.500  0.00  0.00           O+0
HETATM   41  O   UNK     0      -0.268  -1.957   0.438  0.00  0.00           O+0
HETATM   42  H   UNK     0       8.172  -0.148   1.865  0.00  0.00           H+0
HETATM   43  H   UNK     0       8.689  -1.811   1.580  0.00  0.00           H+0
HETATM   44  H   UNK     0       9.482  -0.403   0.663  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.960  -0.760  -1.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.202  -2.110  -0.104  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.980  -1.472   1.131  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.797  -1.187  -0.703  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.586   0.924   1.524  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.351   1.000  -1.260  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.985  -0.387   3.062  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.165  -1.752   1.964  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.497  -1.014   2.341  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.782  -0.228   0.035  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.110   0.106  -1.140  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.935  -2.333   0.059  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.002  -1.494  -2.256  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.563  -3.188  -2.005  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.274  -1.927  -2.471  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.152  -3.181   1.138  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.593  -3.689  -1.797  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.806  -4.820  -0.379  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.501  -4.828  -0.376  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.567  -3.244  -1.330  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.914  -3.584   1.593  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.444  -1.274   1.033  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.981  -2.748   1.909  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.294  -3.820  -0.441  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.488  -2.174  -1.040  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.092  -3.470   1.302  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.362  -3.627   0.644  0.00  0.00           H+0
HETATM   72  H   UNK     0      -8.160  -2.323  -0.254  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.241  -3.680  -1.122  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.584  -0.328   0.920  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.650   2.221   0.384  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.953   1.166  -0.189  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.381   1.013   1.511  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.756   1.531  -1.516  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.751   0.101  -1.712  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.957   0.941  -0.668  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.894   2.506  -0.755  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.191   0.806   1.817  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.520   2.822   2.747  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.204   3.682  -2.038  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.561   4.634  -1.481  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.116   6.365  -0.604  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.684   5.763  -2.070  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.373   5.402   0.896  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.420   5.649  -0.523  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.666   3.487   0.534  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.290   3.396  -1.203  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.597   2.016  -0.700  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3   45   46                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   47   48                                             
CONECT    6    5    7    8   49                                             
CONECT    7    6   50                                                       
CONECT    8    6    9   10   40                                             
CONECT    9    8   51   52   53                                             
CONECT   10    8   11   54   55                                             
CONECT   11   10   12   13   56                                             
CONECT   12   11   57   58   59                                             
CONECT   13   11   14   41   60                                             
CONECT   14   13   15   61   62                                             
CONECT   15   14   16   63   64                                             
CONECT   16   15   17   41   65                                             
CONECT   17   16   18   66   67                                             
CONECT   18   17   19   68   69                                             
CONECT   19   18   20   70                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   71   72   73                                             
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26   74                                             
CONECT   25   24   75   76   77                                             
CONECT   26   24   27   78   79                                             
CONECT   27   26   28   80   81                                             
CONECT   28   27   29   82                                                  
CONECT   29   28   30   83                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   37                                                  
CONECT   33   32   34   84   85                                             
CONECT   34   33   35   86   87                                             
CONECT   35   34   36   88   89                                             
CONECT   36   35   37   90   91                                             
CONECT   37   36   38   32   92                                             
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38    8                                                       
CONECT   41   16   13                                                       
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    2                                                            
CONECT   46    2                                                            
CONECT   47    5                                                            
CONECT   48    5                                                            
CONECT   49    6                                                            
CONECT   50    7                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53    9                                                            
CONECT   54   10                                                            
CONECT   55   10                                                            
CONECT   56   11                                                            
CONECT   57   12                                                            
CONECT   58   12                                                            
CONECT   59   12                                                            
CONECT   60   13                                                            
CONECT   61   14                                                            
CONECT   62   14                                                            
CONECT   63   15                                                            
CONECT   64   15                                                            
CONECT   65   16                                                            
CONECT   66   17                                                            
CONECT   67   17                                                            
CONECT   68   18                                                            
CONECT   69   18                                                            
CONECT   70   19                                                            
CONECT   71   21                                                            
CONECT   72   21                                                            
CONECT   73   21                                                            
CONECT   74   24                                                            
CONECT   75   25                                                            
CONECT   76   25                                                            
CONECT   77   25                                                            
CONECT   78   26                                                            
CONECT   79   26                                                            
CONECT   80   27                                                            
CONECT   81   27                                                            
CONECT   82   28                                                            
CONECT   83   29                                                            
CONECT   84   33                                                            
CONECT   85   33                                                            
CONECT   86   34                                                            
CONECT   87   34                                                            
CONECT   88   35                                                            
CONECT   89   35                                                            
CONECT   90   36                                                            
CONECT   91   36                                                            
CONECT   92   37                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  188    0
END

RDKit          3D

92 94  0  0  0  0  0  0  0  0999 V2000
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 37 32  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
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  5 47  1  0
  5 48  1  0
  6 49  1  1
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  9 51  1  0
  9 52  1  0
  9 53  1  0
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 12 58  1  0
 12 59  1  0
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 14 62  1  0
 15 63  1  0
 15 64  1  0
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 18 68  1  0
 18 69  1  0
 19 70  1  0
 21 71  1  0
 21 72  1  0
 21 73  1  0
 24 74  1  1
 25 75  1  0
 25 76  1  0
 25 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  0
 27 81  1  0
 28 82  1  0
 29 83  1  0
 33 84  1  0
 33 85  1  0
 34 86  1  0
 34 87  1  0
 35 88  1  0
 35 89  1  0
 36 90  1  0
 36 91  1  0
 37 92  1  6
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₃H₅₁NO₇

Average Mass

573.7710 Da

Monoisotopic Mass

573.36655 Da

IUPAC Name

(1S,2S,4S,7S,14Z,18R,20Z,24S)-4-[(1R)-1-hydroxy-3-oxopentyl]-2,4,18,20-tetramethyl-5,27-dioxa-12-azatricyclo[22.2.1.0^{7,12}]heptacosa-14,20-diene-6,13,19-trione

Traditional Name

(1S,2S,4S,7S,14Z,18R,20Z,24S)-4-[(1R)-1-hydroxy-3-oxopentyl]-2,4,18,20-tetramethyl-5,27-dioxa-12-azatricyclo[22.2.1.0^{7,12}]heptacosa-14,20-diene-6,13,19-trione

CAS Registry Number

Not Available

SMILES

CCC(=O)CC(O)C1(C)CC(C)C2CCC(CC\C=C(C)/C(=O)C(C)CC\C=C/C(=O)N3CCCC[C@H]3C(=O)O1)O2

InChI Identifier

InChI=1S/C33H51NO7/c1-6-25(35)20-29(36)33(5)21-24(4)28-18-17-26(40-28)14-11-13-23(3)31(38)22(2)12-7-8-16-30(37)34-19-10-9-15-27(34)32(39)41-33/h8,13,16,22,24,26-29,36H,6-7,9-12,14-15,17-21H2,1-5H3/b16-8-,23-13-/t22?,24?,26?,27-,28?,29?,33?/m0/s1

InChI Key

UMKYPSRHNFTVJD-ZQWPKFNTSA-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
Nocardiopsis	NPAtlas	20112311

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolide lactams

Sub Class

Not Available

Direct Parent

Macrolide lactams

Alternative Parents

Substituents

Macrolide lactam
Macrolide
Macrolactam
Alpha-amino acid ester
Alpha-amino acid or derivatives
Piperidine
Beta-hydroxy ketone
Tetrahydrofuran
Tertiary carboxylic acid amide
Cyclic ketone
Secondary alcohol
Lactone
Lactam
Ketone
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	4.65	ALOGPS
logP	5.52	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	13.79	ChemAxon
pKa (Strongest Basic)	-0.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	110.21 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	159.6 m³·mol⁻¹	ChemAxon
Polarizability	65.32 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA019130

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445701

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588434

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Nocardiopsin A (NP0008987)

MOL for NP0008987 (Nocardiopsin A)

3D MOL for NP0008987 (Nocardiopsin A)

3D SDF for NP0008987 (Nocardiopsin A)

3D-SDF for NP0008987 (Nocardiopsin A)

PDB for NP0008987 (Nocardiopsin A)

3D PDB for NP0008987 (Nocardiopsin A)

SMILES for NP0008987 (Nocardiopsin A)

INCHI for NP0008987 (Nocardiopsin A)

Structure for NP0008987 (Nocardiopsin A)

3D Structure for NP0008987 (Nocardiopsin A)