NP-MRD: Showing NP-Card for Lankacidin C (NP0021467)

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Record Information

Version

2.0

Created at

2021-01-06 06:43:45 UTC

Updated at

2021-07-15 17:36:26 UTC

NP-MRD ID

NP0021467

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lankacidin C

Provided By

NPAtlas

Description

Lankacidin C is found in Streptomyces griseofuscus, Streptomyces griseofuscus nov. sp. and Streptomyces rochei. Based on a literature review very few articles have been published on N-[(1S,2R,3Z,5Z,7S,9Z,11Z,13S,15R,19R)-7,13-dihydroxy-1,4,10,19-tetramethyl-17,18-dioxo-16-oxabicyclo[13.2.2]Nonadeca-3,5,9,11-tetraen-2-yl]-2-oxopropanamide.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105163D          

 66 67  0  0  0  0            999 V2000
    5.5833   -1.4374    2.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0487   -0.6505    1.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246    0.0480    0.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392   -0.6681    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8727   -1.3787    1.7343 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1198    0.0939   -0.0825 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6837    0.0714   -0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6071   -0.5143   -1.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993   -1.7735   -2.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5112   -2.1686   -3.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4844   -0.9908    2.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940    0.6552   -0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0674   -1.2883   -1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4206   -2.9660   -0.2401 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

 66 67  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306242105163D          

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   -3.2423    0.1195    2.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312    1.2644    1.0958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2861    1.7982    0.7107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3072    2.3350    1.8394 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9863    2.7375    1.2632 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0186    1.9259    1.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158    1.7982    1.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2666    2.4546   -0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0440   -1.3424   -3.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6084   -3.1836    0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6199   -1.6810   -1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7048   -2.5384    1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255   -0.9150    0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0674   -1.2883   -1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4206   -2.9660   -0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2755   -1.6105   -1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2081   -1.3366    0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5893   -1.3977    2.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7857    0.1003    3.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9335    1.0886    0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9388    3.2646    1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0989    2.0359    2.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796    3.7808    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285    2.5727   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582    3.4351   -1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335    2.0488   -1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0347    2.7113   -0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628    4.6930   -0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4806    4.8897   -0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167    4.2139   -1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28  7  1  0  0  0  0
 32 24  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7 38  1  1  0  0  0
  8 39  1  0  0  0  0
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 11 43  1  0  0  0  0
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 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  6  0  0  0
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 29 60  1  0  0  0  0
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 32 63  1  6  0  0  0
 33 64  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021467

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H33NO7/c1-14-6-9-18(28)10-8-15(2)12-21(26-23(31)17(4)27)25(5)22(30)16(3)20(33-24(25)32)13-19(29)11-7-14/h6-8,10-12,16,18-21,28-29H,9,13H2,1-5H3,(H,26,31)/b10-8-,11-7-,14-6-,15-12-/t16-,18+,19-,20-,21-,25+/m1/s1

> <INCHI_KEY>
ATDILMLBOZKFGI-JLOHSKCSSA-N

> <FORMULA>
C25H33NO7

> <MOLECULAR_WEIGHT>
459.532

> <EXACT_MASS>
459.225702415

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
48.06100648055932

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1S,2R,3Z,5Z,7S,9Z,11Z,13S,15R,19R)-7,13-dihydroxy-1,4,10,19-tetramethyl-17,18-dioxo-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-2-yl]-2-oxopropanamide

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
2.076689738666668

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.78816849925823

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.10688440303035

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5860473756515252

> <JCHEM_POLAR_SURFACE_AREA>
130.0

> <JCHEM_REFRACTIVITY>
126.07549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1S,2R,3Z,5Z,7S,9Z,11Z,13S,15R,19R)-7,13-dihydroxy-1,4,10,19-tetramethyl-17,18-dioxo-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-2-yl]-2-oxopropanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 66 67  0  0  0  0  0  0  0  0999 V2000
    5.5833   -1.4374    2.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8993   -1.7735   -2.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5441   -2.8182   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9957   -0.9147    1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2423    0.1195    2.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312    1.2644    1.0958 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.3072    2.3350    1.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9863    2.7375    1.2632 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.3619    1.9124    1.7103 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2666    2.4546   -0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6618   -2.4458   -4.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -3.0909   -3.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0440   -1.3424   -3.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8582    3.4351   -1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4806    4.8897   -0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167    4.2139   -1.7735 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
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 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 28  7  1  0
 32 24  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  6 37  1  0
  7 38  1  1
  8 39  1  0
 10 40  1  0
 10 41  1  0
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 13 45  1  6
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 22 56  1  0
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 24 59  1  1
 29 60  1  0
 29 61  1  0
 29 62  1  0
 32 63  1  6
 33 64  1  0
 33 65  1  0
 33 66  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       5.583  -1.437   2.481  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.049  -0.651   1.353  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.825   0.048   0.668  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.639  -0.668   1.021  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.873  -1.379   1.734  0.00  0.00           O+0
HETATM    6  N   UNK     0       3.120   0.094  -0.083  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.684   0.071  -0.419  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.607  -0.514  -1.763  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.899  -1.774  -2.038  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.511  -2.169  -3.368  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.643  -2.797  -1.045  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.544  -2.818  -0.312  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.759  -2.358  -0.867  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.480  -3.461  -1.393  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.615  -1.789   0.222  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.955  -1.471  -0.397  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.047  -1.406   0.344  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.325  -1.876  -0.293  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.996  -0.915   1.710  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.242   0.120   2.040  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.031   1.264   1.096  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.286   1.798   0.711  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.307   2.335   1.839  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.986   2.737   1.263  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.019   1.926   1.795  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.216   1.798   1.160  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.362   1.912   1.710  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.233   1.496  -0.317  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.267   2.455  -0.910  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.134   1.756  -0.809  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.566   1.061  -1.706  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.979   2.833  -0.239  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.574   4.221  -0.717  0.00  0.00           C+0
HETATM   34  H   UNK     0       5.898  -2.467   2.143  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.777  -1.613   3.231  0.00  0.00           H+0
HETATM   36  H   UNK     0       6.484  -0.991   2.951  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.794   0.655  -0.626  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.218  -0.586   0.334  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.300   0.092  -2.629  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.662  -2.446  -4.027  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.116  -3.091  -3.227  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.044  -1.342  -3.826  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.374  -3.610  -0.868  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.608  -3.184   0.724  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.620  -1.681  -1.712  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.995  -3.888  -2.125  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.705  -2.538   1.036  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.125  -0.915   0.645  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.067  -1.288  -1.456  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.421  -2.966  -0.240  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.276  -1.611  -1.384  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.208  -1.337   0.098  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.589  -1.398   2.490  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.786   0.100   3.029  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.576   0.923   0.172  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.934   1.089   0.527  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.939   3.265   1.964  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.099   2.036   2.909  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.780   3.781   1.648  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.128   2.573  -0.190  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.858   3.435  -1.153  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.733   2.049  -1.833  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.035   2.711  -0.631  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.163   4.693  -0.039  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.481   4.890  -0.631  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.317   4.214  -1.774  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   37                                                  
CONECT    7    6    8   28   38                                             
CONECT    8    7    9   39                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   40   41   42                                             
CONECT   11    9   12   43                                                  
CONECT   12   11   13   44                                                  
CONECT   13   12   14   15   45                                             
CONECT   14   13   46                                                       
CONECT   15   13   16   47   48                                             
CONECT   16   15   17   49                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   50   51   52                                             
CONECT   19   17   20   53                                                  
CONECT   20   19   21   54                                                  
CONECT   21   20   22   23   55                                             
CONECT   22   21   56                                                       
CONECT   23   21   24   57   58                                             
CONECT   24   23   25   32   59                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30    7                                             
CONECT   29   28   60   61   62                                             
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   24   63                                             
CONECT   33   32   64   65   66                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    6                                                            
CONECT   38    7                                                            
CONECT   39    8                                                            
CONECT   40   10                                                            
CONECT   41   10                                                            
CONECT   42   10                                                            
CONECT   43   11                                                            
CONECT   44   12                                                            
CONECT   45   13                                                            
CONECT   46   14                                                            
CONECT   47   15                                                            
CONECT   48   15                                                            
CONECT   49   16                                                            
CONECT   50   18                                                            
CONECT   51   18                                                            
CONECT   52   18                                                            
CONECT   53   19                                                            
CONECT   54   20                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   23                                                            
CONECT   59   24                                                            
CONECT   60   29                                                            
CONECT   61   29                                                            
CONECT   62   29                                                            
CONECT   63   32                                                            
CONECT   64   33                                                            
CONECT   65   33                                                            
CONECT   66   33                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  134    0
END

RDKit          3D

66 67  0  0  0  0  0  0  0  0999 V2000
    5.5833   -1.4374    2.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0487   -0.6505    1.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246    0.0480    0.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392   -0.6681    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8727   -1.3787    1.7343 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1198    0.0939   -0.0825 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6837    0.0714   -0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6071   -0.5143   -1.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993   -1.7735   -2.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5112   -2.1686   -3.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430   -2.7969   -1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5441   -2.8182   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587   -2.3583   -0.8666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4796   -3.4611   -1.3933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154   -1.7891    0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9550   -1.4709   -0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0473   -1.4059    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3249   -1.8756   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9957   -0.9147    1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2423    0.1195    2.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312    1.2644    1.0958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2861    1.7982    0.7107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3072    2.3350    1.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9863    2.7375    1.2632 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0186    1.9259    1.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158    1.7982    1.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619    1.9124    1.7103 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330    1.4965   -0.3174 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2666    2.4546   -0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339    1.7562   -0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5660    1.0605   -1.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791    2.8332   -0.2392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5736    4.2212   -0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8983   -2.4666    2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7773   -1.6126    3.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4844   -0.9908    2.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940    0.6552   -0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2180   -0.5860    0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001    0.0917   -2.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6618   -2.4458   -4.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -3.0909   -3.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0440   -1.3424   -3.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3743   -3.6100   -0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6084   -3.1836    0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6199   -1.6810   -1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9946   -3.8875   -2.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7048   -2.5384    1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255   -0.9150    0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0674   -1.2883   -1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4206   -2.9660   -0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2755   -1.6105   -1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2081   -1.3366    0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5893   -1.3977    2.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7857    0.1003    3.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5756    0.9232    0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9335    1.0886    0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9388    3.2646    1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0989    2.0359    2.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796    3.7808    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285    2.5727   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582    3.4351   -1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335    2.0488   -1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0347    2.7113   -0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628    4.6930   -0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4806    4.8897   -0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167    4.2139   -1.7735 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 28  7  1  0
 32 24  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  6 37  1  0
  7 38  1  1
  8 39  1  0
 10 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  6
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  6
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  1
 29 60  1  0
 29 61  1  0
 29 62  1  0
 32 63  1  6
 33 64  1  0
 33 65  1  0
 33 66  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₅H₃₃NO₇

Average Mass

459.5320 Da

Monoisotopic Mass

459.22570 Da

IUPAC Name

N-[(1S,2R,3Z,5Z,7S,9Z,11Z,13S,15R,19R)-7,13-dihydroxy-1,4,10,19-tetramethyl-17,18-dioxo-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-2-yl]-2-oxopropanamide

Traditional Name

N-[(1S,2R,3Z,5Z,7S,9Z,11Z,13S,15R,19R)-7,13-dihydroxy-1,4,10,19-tetramethyl-17,18-dioxo-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-2-yl]-2-oxopropanamide

CAS Registry Number

Not Available

SMILES

C[C@@H]1[C@H]2C[C@H](O)\C=C/C(/C)=C\C[C@H](O)\C=C/C(/C)=C\[C@@H](NC(=O)C(C)=O)[C@](C)(C(=O)O2)C1=O

InChI Identifier

InChI=1S/C25H33NO7/c1-14-6-9-18(28)10-8-15(2)12-21(26-23(31)17(4)27)25(5)22(30)16(3)20(33-24(25)32)13-19(29)11-7-14/h6-8,10-12,16,18-21,28-29H,9,13H2,1-5H3,(H,26,31)/b10-8-,11-7-,14-6-,15-12-/t16-,18+,19-,20-,21-,25+/m1/s1

InChI Key

ATDILMLBOZKFGI-JLOHSKCSSA-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
Streptomyces griseofuscus	LOTUS Database	35616633
Streptomyces griseofuscus nov. sp.	Bacteria	KNApSAcK
Streptomyces rochei	NPAtlas	4792112

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Delta valerolactone
Delta_valerolactone
Oxane
Carboxamide group
Carboxylic acid ester
Ketone
Lactone
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
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	1.44	ALOGPS
logP	2.08	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.11	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	126.08 m³·mol⁻¹	ChemAxon
Polarizability	48.06 Å³	ChemAxon
Number of Rings	2	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

NPA004098

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

57260907

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

52947678

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Lankacidin C (NP0021467)

MOL for NP0021467 (Lankacidin C)

3D MOL for NP0021467 (Lankacidin C)

3D SDF for NP0021467 (Lankacidin C)

3D-SDF for NP0021467 (Lankacidin C)

PDB for NP0021467 (Lankacidin C)

3D PDB for NP0021467 (Lankacidin C)

SMILES for NP0021467 (Lankacidin C)

INCHI for NP0021467 (Lankacidin C)

Structure for NP0021467 (Lankacidin C)

3D Structure for NP0021467 (Lankacidin C)