NP-MRD: Showing NP-Card for (3e,5e,7r,8s,9s,11e,13e,15s,16r)-8-hydroxy-16-[(2s,3r,4s)-3-hydroxy-4-[(2r,4r,5s,6r)-4-hydroxy-6-isopropyl-2-methoxy-5-methyloxan-2-yl]pentan-2-yl]-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (NP0158441)

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Record Information

Version

1.0

Created at

2022-09-02 16:01:46 UTC

Updated at

2022-09-02 16:01:46 UTC

NP-MRD ID

NP0158441

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3e,5e,7r,8s,9s,11e,13e,15s,16r)-8-hydroxy-16-[(2s,3r,4s)-3-hydroxy-4-[(2r,4r,5s,6r)-4-hydroxy-6-isopropyl-2-methoxy-5-methyloxan-2-yl]pentan-2-yl]-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

Description

Bafilomycin M 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. It was first documented in 2022 (PMID: 35929814). Based on a literature review a significant number of articles have been published on Bafilomycin M (PMID: 35601827) (PMID: 35446171) (PMID: 35401922) (PMID: 34989313).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022218012D          

 44 45  0  0  1  0            999 V2000
    4.0520   -0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559   -1.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7775   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5464   -1.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3712   -1.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6702   -0.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1299   -3.6047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0184   -4.2304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 32 44  1  0  0  0  0
M  END

     RDKit          3D

104105  0  0  0  0  0  0  0  0999 V2000
    2.2337   -1.3296   -3.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 70  1  0
 19 71  1  0
 21 72  1  0
 21 73  1  0
 21 74  1  0
 25 75  1  1
 26 76  1  6
 27 77  1  0
 27 78  1  0
 27 79  1  0
 28 80  1  6
 29 81  1  0
 30 82  1  6
 31 83  1  0
 31 84  1  0
 31 85  1  0
 35 89  1  0
 35 90  1  0
 36 91  1  6
 37 92  1  0
 38 93  1  6
 39 94  1  0
 39 95  1  0
 39 96  1  0
 40 97  1  1
 41 98  1  0
 42 99  1  0
 42100  1  0
 42101  1  0
 43102  1  0
 43103  1  0
 43104  1  0
 34 86  1  0
 34 87  1  0
 34 88  1  0
M  END


  Mrv1652309022218012D          

 44 45  0  0  1  0            999 V2000
    4.0520   -0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559   -1.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518   -1.9582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2070   -1.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7775   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5464   -1.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3712   -1.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6702   -0.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9671   -1.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2994   -2.6367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1048   -2.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3174   -3.4615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1299   -3.6047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0184   -4.2304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6143   -4.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632   -4.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6928   -5.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8713   -5.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9238   -4.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0990   -4.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -5.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5031   -4.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8273   -4.7803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1708   -3.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1528   -2.7271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3404   -2.5839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0582   -1.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101   -3.2159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0922   -3.9911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -3.0726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7154   -2.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4673   -3.7046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9370   -3.0726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245   -3.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818   -4.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818   -4.9421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8962   -5.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4673   -5.3546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4673   -6.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528   -4.9421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0384   -5.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6761   -4.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384   -6.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528   -4.1171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 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
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 32 30  1  1  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 40 44  1  0  0  0  0
 32 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0158441

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1\C=C\C=C(C)\C[C@H](C)[C@H](O)[C@H](C)\C=C(/C)\C=C(C)\C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)[C@]1(C[C@@H](O)[C@H](C)[C@H](O1)C(C)C)OC

> <INCHI_IDENTIFIER>
InChI=1S/C36H60O8/c1-20(2)33-26(8)29(37)19-36(42-12,44-33)28(10)32(39)27(9)34-30(41-11)15-13-14-21(3)16-23(5)31(38)24(6)17-22(4)18-25(7)35(40)43-34/h13-15,17-18,20,23-24,26-34,37-39H,16,19H2,1-12H3/b15-13+,21-14+,22-17+,25-18+/t23-,24+,26-,27-,28-,29+,30-,31-,32+,33+,34+,36+/m0/s1

> <INCHI_KEY>
RKUVBVJPAMVHBK-FQXKNZMXSA-N

> <FORMULA>
C36H60O8

> <MOLECULAR_WEIGHT>
620.868

> <EXACT_MASS>
620.428818892

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
69.91024341176502

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3R,4S)-3-hydroxy-4-[(2R,4R,5S,6R)-4-hydroxy-2-methoxy-5-methyl-6-(propan-2-yl)oxan-2-yl]pentan-2-yl]-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
6.526030208

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.897347068290557

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.260664907901507

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7343192236671793

> <JCHEM_POLAR_SURFACE_AREA>
114.68

> <JCHEM_REFRACTIVITY>
176.91790000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3R,4S)-3-hydroxy-4-[(2R,4R,5S,6R)-4-hydroxy-6-isopropyl-2-methoxy-5-methyloxan-2-yl]pentan-2-yl]-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       7.564  -1.095   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.198  -2.590   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.310  -3.655   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.720  -3.035   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.785  -1.923   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.220  -2.481   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.760  -2.447   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.318  -1.012   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.872  -3.512   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.492  -4.922   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.996  -4.588   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.526  -6.461   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      17.042  -6.729   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.968  -7.897   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.080  -8.962   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.558  -8.517   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.493  -9.629   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.826 -11.133   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.058  -9.071   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.518  -9.105   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.960 -10.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.406  -8.040   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.144  -8.923   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.786  -6.630   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.752  -5.091   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.235  -4.823   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.709  -3.376   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.245  -6.003   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.772  -7.450   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.729  -5.736   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.202  -4.288   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.739  -6.915   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.749  -5.736   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.232  -6.003   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.073  -7.685   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.073  -9.225   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.406  -9.995   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.739  -9.995   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.739 -11.535   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.405  -9.225   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.072  -9.995   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.262  -9.225   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.072 -11.535   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.405  -7.685   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24    3   26                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   35   44                                             
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   44                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   40   32                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₆₀O₈

Average Mass

620.8680 Da

Monoisotopic Mass

620.42882 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CO[C@H]1\C=C\C=C(C)\C[C@H](C)[C@H](O)[C@H](C)\C=C(/C)\C=C(C)\C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)[C@]1(C[C@@H](O)[C@H](C)[C@H](O1)C(C)C)OC

InChI Identifier

InChI=1S/C36H60O8/c1-20(2)33-26(8)29(37)19-36(42-12,44-33)28(10)32(39)27(9)34-30(41-11)15-13-14-21(3)16-23(5)31(38)24(6)17-22(4)18-25(7)35(40)43-34/h13-15,17-18,20,23-24,26-34,37-39H,16,19H2,1-12H3/b15-13+,21-14+,22-17+,25-18+/t23-,24+,26-,27-,28-,29+,30-,31-,32+,33+,34+,36+/m0/s1

InChI Key

RKUVBVJPAMVHBK-FQXKNZMXSA-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

Not Available

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
Ketal
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
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
logP	4.86	ALOGPS
logS	-5.1	ALOGPS

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58197324

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132551685

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Falcone E, Ritacca AG, Hager S, Schueffl H, Vileno B, El Khoury Y, Hellwig P, Kowol CR, Heffeter P, Sicilia E, Faller P: Copper-Catalyzed Glutathione Oxidation is Accelerated by the Anticancer Thiosemicarbazone Dp44mT and Further Boosted at Lower pH. J Am Chem Soc. 2022 Aug 17;144(32):14758-14768. doi: 10.1021/jacs.2c05355. Epub 2022 Aug 5. [PubMed:35929814 ]
de Avelar Junior JT, Lima-Batista E, Castro Junior CJ, Pimenta AMC, Dos Santos RG, Souza-Fagundes EM, De Lima ME: LyeTxI-b, a Synthetic Peptide Derived From a Spider Venom, Is Highly Active in Triple-Negative Breast Cancer Cells and Acts Synergistically With Cisplatin. Front Mol Biosci. 2022 May 4;9:876833. doi: 10.3389/fmolb.2022.876833. eCollection 2022. [PubMed:35601827 ]
Jassey A, Wagner MA, Galitska G, Paudel B, Miller K, Jackson WT: Starvation after infection restricts enterovirus D68 replication. Autophagy. 2022 Apr 21:1-14. doi: 10.1080/15548627.2022.2062888. [PubMed:35446171 ]
Lu Z, Shen J, Chen X, Ruan Z, Cai W, Cai S, Li M, Yang Y, Mo J, Mo G, Lu Y, Tang J, Zhang L: Propofol Upregulates MicroRNA-30b to Inhibit Excessive Autophagy and Apoptosis and Attenuates Ischemia/Reperfusion Injury In Vitro and in Patients. Oxid Med Cell Longev. 2022 Mar 30;2022:2109891. doi: 10.1155/2022/2109891. eCollection 2022. [PubMed:35401922 ]
Qin X, Wang R, Xu H, Tu L, Chen H, Li H, Liu N, Wang J, Li S, Yin F, Xu N, Li Z: Identification of an autoinhibitory, mitophagy-inducing peptide derived from the transmembrane domain of USP30. Autophagy. 2022 Sep;18(9):2178-2197. doi: 10.1080/15548627.2021.2022360. Epub 2022 Jan 6. [PubMed:34989313 ]
LOTUS database [Link]

Showing NP-Card for (3e,5e,7r,8s,9s,11e,13e,15s,16r)-8-hydroxy-16-[(2s,3r,4s)-3-hydroxy-4-[(2r,4r,5s,6r)-4-hydroxy-6-isopropyl-2-methoxy-5-methyloxan-2-yl]pentan-2-yl]-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (NP0158441)

MOL for NP0158441 ((3e,5e,7r,8s,9s,11e,13e,15s,16r)-8-hydroxy-16-[(2s,3r,4s)-3-hydroxy-4-[(2r,4r,5s,6r)-4-hydroxy-6-isopropyl-2-methoxy-5-methyloxan-2-yl]pentan-2-yl]-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

3D MOL for NP0158441 ((3e,5e,7r,8s,9s,11e,13e,15s,16r)-8-hydroxy-16-[(2s,3r,4s)-3-hydroxy-4-[(2r,4r,5s,6r)-4-hydroxy-6-isopropyl-2-methoxy-5-methyloxan-2-yl]pentan-2-yl]-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

3D SDF for NP0158441 ((3e,5e,7r,8s,9s,11e,13e,15s,16r)-8-hydroxy-16-[(2s,3r,4s)-3-hydroxy-4-[(2r,4r,5s,6r)-4-hydroxy-6-isopropyl-2-methoxy-5-methyloxan-2-yl]pentan-2-yl]-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

3D-SDF for NP0158441 ((3e,5e,7r,8s,9s,11e,13e,15s,16r)-8-hydroxy-16-[(2s,3r,4s)-3-hydroxy-4-[(2r,4r,5s,6r)-4-hydroxy-6-isopropyl-2-methoxy-5-methyloxan-2-yl]pentan-2-yl]-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

PDB for NP0158441 ((3e,5e,7r,8s,9s,11e,13e,15s,16r)-8-hydroxy-16-[(2s,3r,4s)-3-hydroxy-4-[(2r,4r,5s,6r)-4-hydroxy-6-isopropyl-2-methoxy-5-methyloxan-2-yl]pentan-2-yl]-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

3D PDB for NP0158441 ((3e,5e,7r,8s,9s,11e,13e,15s,16r)-8-hydroxy-16-[(2s,3r,4s)-3-hydroxy-4-[(2r,4r,5s,6r)-4-hydroxy-6-isopropyl-2-methoxy-5-methyloxan-2-yl]pentan-2-yl]-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

SMILES for NP0158441 ((3e,5e,7r,8s,9s,11e,13e,15s,16r)-8-hydroxy-16-[(2s,3r,4s)-3-hydroxy-4-[(2r,4r,5s,6r)-4-hydroxy-6-isopropyl-2-methoxy-5-methyloxan-2-yl]pentan-2-yl]-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

INCHI for NP0158441 ((3e,5e,7r,8s,9s,11e,13e,15s,16r)-8-hydroxy-16-[(2s,3r,4s)-3-hydroxy-4-[(2r,4r,5s,6r)-4-hydroxy-6-isopropyl-2-methoxy-5-methyloxan-2-yl]pentan-2-yl]-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

Structure for NP0158441 ((3e,5e,7r,8s,9s,11e,13e,15s,16r)-8-hydroxy-16-[(2s,3r,4s)-3-hydroxy-4-[(2r,4r,5s,6r)-4-hydroxy-6-isopropyl-2-methoxy-5-methyloxan-2-yl]pentan-2-yl]-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

3D Structure for NP0158441 ((3e,5e,7r,8s,9s,11e,13e,15s,16r)-8-hydroxy-16-[(2s,3r,4s)-3-hydroxy-4-[(2r,4r,5s,6r)-4-hydroxy-6-isopropyl-2-methoxy-5-methyloxan-2-yl]pentan-2-yl]-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)