NP-MRD: Showing NP-Card for (3s,4s,6r,8s,10r,12s,14s,15r,16s,17e,19e,21e,23e,25e,27s,28s)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-[(1r)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one (NP0208000)

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Record Information

Version

2.0

Created at

2022-09-05 04:50:09 UTC

Updated at

2022-09-05 04:50:09 UTC

NP-MRD ID

NP0208000

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,4s,6r,8s,10r,12s,14s,15r,16s,17e,19e,21e,23e,25e,27s,28s)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-[(1r)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one

Description

Fungichromin, also known as pentamycin or lagosin, 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. (3s,4s,6r,8s,10r,12s,14s,15r,16s,17e,19e,21e,23e,25e,27s,28s)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-[(1r)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one is found in Streptomyces cellulosae. (3s,4s,6r,8s,10r,12s,14s,15r,16s,17e,19e,21e,23e,25e,27s,28s)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-[(1r)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one was first documented in 2020 (PMID: 33170328). Based on a literature review a small amount of articles have been published on Fungichromin (PMID: 35625316) (PMID: 33881756) (PMID: 33551697) (PMID: 32493249).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052206502D          

 47 47  0  0  1  0            999 V2000
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  8 46  1  0  0  0  0
 46 47  1  6  0  0  0
M  END

     RDKit          3D

105105  0  0  0  0  0  0  0  0999 V2000
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 37 36  1  0
 36 34  1  0
 34 35  1  0
 34 33  1  0
 33 31  1  0
 31 32  1  0
 31 29  1  0
 29 30  1  0
 29 27  1  0
 27 28  1  0
 27 25  1  0
 25 26  1  0
 25 24  2  0
 24 23  1  0
 23 22  2  0
 22 21  1  0
 21 20  2  0
 20 19  1  0
 19 18  2  0
 18 17  1  0
 17 16  2  0
 16 14  1  0
 14 15  1  0
 14 12  1  0
 12 13  1  0
 12 11  1  0
 11  9  1  0
  9 10  2  0
  9  8  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  6 59  1  6
  7 60  1  0
  8 61  1  6
 46104  1  1
 47105  1  0
 45102  1  0
 45103  1  0
 43100  1  1
 44101  1  0
 42 98  1  0
 42 99  1  0
 40 96  1  6
 41 97  1  0
 39 94  1  0
 39 95  1  0
 37 92  1  6
 38 93  1  0
 36 90  1  0
 36 91  1  0
 34 88  1  1
 35 89  1  0
 33 86  1  0
 33 87  1  0
 31 84  1  6
 32 85  1  0
 29 82  1  6
 30 83  1  0
 27 80  1  6
 28 81  1  0
 26 77  1  0
 26 78  1  0
 26 79  1  0
 24 76  1  0
 23 75  1  0
 22 74  1  0
 21 73  1  0
 20 72  1  0
 19 71  1  0
 18 70  1  0
 17 69  1  0
 16 68  1  0
 14 66  1  1
 15 67  1  0
 12 62  1  1
 13 63  1  0
 13 64  1  0
 13 65  1  0
M  END


  Mrv1652309052206502D          

 47 47  0  0  1  0            999 V2000
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -10.7250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  8  6  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
  8 46  1  0  0  0  0
 46 47  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0208000

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC[C@@H](O)[C@H]1[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)C[C@H](O)C[C@H](O)[C@@H](O)[C@@H](O)\C(C)=C\C=C\C=C\C=C\C=C\[C@H](O)[C@H](C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H58O12/c1-4-5-11-16-29(41)32-30(42)20-26(38)18-24(36)17-25(37)19-27(39)21-31(43)34(45)33(44)22(2)14-12-9-7-6-8-10-13-15-28(40)23(3)47-35(32)46/h6-10,12-15,23-34,36-45H,4-5,11,16-21H2,1-3H3/b7-6+,10-8+,12-9+,15-13+,22-14+/t23-,24-,25+,26+,27-,28-,29+,30-,31-,32-,33-,34+/m0/s1

> <INCHI_KEY>
AGJUUQSLGVCRQA-DXJUKUTQSA-N

> <FORMULA>
C35H58O12

> <MOLECULAR_WEIGHT>
670.837

> <EXACT_MASS>
670.392827308

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
74.20329117046792

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S,6R,8S,10R,12S,14S,15R,16S,17E,19E,21E,23E,25E,27S,28S)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-[(1R)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one

> <JCHEM_LOGP>
-0.6812924829999973

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.612657766518982

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.88715692916012

> <JCHEM_PKA_STRONGEST_BASIC>
-2.758294189003185

> <JCHEM_POLAR_SURFACE_AREA>
228.59999999999997

> <JCHEM_REFRACTIVITY>
182.93140000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,6R,8S,10R,12S,14S,15R,16S,17E,19E,21E,23E,25E,27S,28S)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-[(1R)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667  -6.160   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.668  -8.470   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669 -10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003 -13.090   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337 -15.400   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.670 -17.710   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.670 -19.250   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      16.004 -20.020   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      13.337 -20.020   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.337 -21.560   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.003 -17.710   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.669 -20.020   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.002 -20.020   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.336 -17.710   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.668 -17.710   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.335 -15.400   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.001 -13.090   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.667 -10.780   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   46                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45    8   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   94    0
END

View in JSmol

Synonyms

Value	Source
Pentamycin	MeSH
Lagosin	MeSH
Cogomycin	MeSH

Chemical Formula

C₃₅H₅₈O₁₂

Average Mass

670.8370 Da

Monoisotopic Mass

670.39283 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCC[C@@H](O)[C@H]1[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)C[C@H](O)C[C@H](O)[C@@H](O)[C@@H](O)\C(C)=C\C=C\C=C\C=C\C=C\[C@H](O)[C@H](C)OC1=O

InChI Identifier

InChI=1S/C35H58O12/c1-4-5-11-16-29(41)32-30(42)20-26(38)18-24(36)17-25(37)19-27(39)21-31(43)34(45)33(44)22(2)14-12-9-7-6-8-10-13-15-28(40)23(3)47-35(32)46/h6-10,12-15,23-34,36-45H,4-5,11,16-21H2,1-3H3/b7-6+,10-8+,12-9+,15-13+,22-14+/t23-,24-,25+,26+,27-,28-,29+,30-,31-,32-,33-,34+/m0/s1

InChI Key

AGJUUQSLGVCRQA-DXJUKUTQSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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 cellulosae	LOTUS Database	35616633

Chemical Taxonomy

Description

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
Fatty alcohol
Fatty acyl
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00018805

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pentamycin

METLIN ID

Not Available

PubChem Compound

139589209

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Santamaria RI, Martinez-Carrasco A, Martin J, Tormo JR, Perez-Victoria I, Gonzalez I, Genilloud O, Reyes F, Diaz M: Grapevine Xylem Sap Is a Potent Elicitor of Antibiotic Production in Streptomyces spp. Antibiotics (Basel). 2022 May 17;11(5). pii: antibiotics11050672. doi: 10.3390/antibiotics11050672. [PubMed:35625316 ]
Lewis RA, Devi J, Green K, Li J, Hopkins A, Hayles J, Nurse P, Errington J, Allenby NEE: Screening and Purification of Natural Products from Actinomycetes that Induce a "Rounded" Morphological Phenotype in Fission Yeast. Nat Prod Bioprospect. 2021 Aug;11(4):431-445. doi: 10.1007/s13659-021-00304-1. Epub 2021 Apr 21. [PubMed:33881756 ]
Yang CJ, Huang TP, Huang JW: Field Sanitation and Foliar Application of Streptomyces padanus PMS-702 for the Control of Rice Sheath Blight. Plant Pathol J. 2021 Feb 1;37(1):57-71. doi: 10.5423/PPJ.OA.12.2020.0227. [PubMed:33551697 ]
Peng C, An D, Ding WX, Zhu YX, Ye L, Li J: Fungichromin production by Streptomyces sp. WP-1, an endophyte from Pinus dabeshanensis, and its antifungal activity against Fusarium oxysporum. Appl Microbiol Biotechnol. 2020 Dec;104(24):10437-10449. doi: 10.1007/s00253-020-10996-z. Epub 2020 Nov 10. [PubMed:33170328 ]
Peng F, Zhang MY, Hou SY, Chen J, Wu YY, Zhang YX: Insights into Streptomyces spp. isolated from the rhizospheric soil of Panax notoginseng: isolation, antimicrobial activity and biosynthetic potential for polyketides and non-ribosomal peptides. BMC Microbiol. 2020 Jun 3;20(1):143. doi: 10.1186/s12866-020-01832-5. [PubMed:32493249 ]
LOTUS database [Link]

Showing NP-Card for (3s,4s,6r,8s,10r,12s,14s,15r,16s,17e,19e,21e,23e,25e,27s,28s)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-[(1r)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one (NP0208000)

MOL for NP0208000 ((3s,4s,6r,8s,10r,12s,14s,15r,16s,17e,19e,21e,23e,25e,27s,28s)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-[(1r)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one)

3D MOL for NP0208000 ((3s,4s,6r,8s,10r,12s,14s,15r,16s,17e,19e,21e,23e,25e,27s,28s)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-[(1r)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one)

3D SDF for NP0208000 ((3s,4s,6r,8s,10r,12s,14s,15r,16s,17e,19e,21e,23e,25e,27s,28s)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-[(1r)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one)

3D-SDF for NP0208000 ((3s,4s,6r,8s,10r,12s,14s,15r,16s,17e,19e,21e,23e,25e,27s,28s)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-[(1r)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one)

PDB for NP0208000 ((3s,4s,6r,8s,10r,12s,14s,15r,16s,17e,19e,21e,23e,25e,27s,28s)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-[(1r)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one)

3D PDB for NP0208000 ((3s,4s,6r,8s,10r,12s,14s,15r,16s,17e,19e,21e,23e,25e,27s,28s)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-[(1r)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one)

SMILES for NP0208000 ((3s,4s,6r,8s,10r,12s,14s,15r,16s,17e,19e,21e,23e,25e,27s,28s)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-[(1r)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one)

INCHI for NP0208000 ((3s,4s,6r,8s,10r,12s,14s,15r,16s,17e,19e,21e,23e,25e,27s,28s)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-[(1r)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one)

Structure for NP0208000 ((3s,4s,6r,8s,10r,12s,14s,15r,16s,17e,19e,21e,23e,25e,27s,28s)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-[(1r)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one)

3D Structure for NP0208000 ((3s,4s,6r,8s,10r,12s,14s,15r,16s,17e,19e,21e,23e,25e,27s,28s)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-[(1r)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one)