NP-MRD: Showing NP-Card for (3z,5e,7r,8s,9s,11e,13e,15s,16r)-8-hydroxy-16-[(2s,3r,4s)-3-hydroxy-4-[(2r,5s,6r)-2-hydroxy-6-isopropyl-5-methyloxan-2-yl]pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (NP0151441)

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Record Information

Version

2.0

Created at

2022-09-02 07:45:02 UTC

Updated at

2022-09-02 07:45:02 UTC

NP-MRD ID

NP0151441

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

21-Deoxybafilomycin A1 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. (3z,5e,7r,8s,9s,11e,13e,15s,16r)-8-hydroxy-16-[(2s,3r,4s)-3-hydroxy-4-[(2r,5s,6r)-2-hydroxy-6-isopropyl-5-methyloxan-2-yl]pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one was first documented in 2016 (PMID: 26933756). Based on a literature review very few articles have been published on 21-deoxybafilomycin A1.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022209452D          

 43 44  0  0  1  0            999 V2000
    7.4401   -3.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0483   -2.8171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8697   -2.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6249   -1.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2208   -2.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7776   -2.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9897   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3220   -3.3040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1274   -3.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3400   -4.1288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1525   -4.2721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0410   -4.8977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7368   -5.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4705   -5.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6457   -5.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  8  9  1  1  0  0  0
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 23 41  1  0  0  0  0
 41 42  1  0  0  0  0
  3 42  1  0  0  0  0
 42 43  2  0  0  0  0
M  END

     RDKit          3D

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 29 82  1  0
 29 83  1  0
 29 84  1  0
 31 85  1  0
 32 86  1  0
 32 87  1  0
 33 88  1  0
 33 89  1  0
 34 90  1  6
 35 91  1  0
 35 92  1  0
 35 93  1  0
 36 94  1  1
 37 95  1  0
 38 96  1  0
 38 97  1  0
 38 98  1  0
 39 99  1  0
 39100  1  0
 39101  1  0
M  END


  Mrv1652309022209452D          

 43 44  0  0  1  0            999 V2000
    7.4401   -3.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0483   -2.8171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8697   -2.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6249   -1.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2208   -2.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7776   -2.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9897   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3220   -3.3040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1274   -3.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3400   -4.1288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1525   -4.2721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0410   -4.8977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7368   -5.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4705   -5.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6457   -5.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4671   -4.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8906   -5.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2946   -5.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5257   -4.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1934   -4.2193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3880   -4.3979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1399   -5.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1754   -3.3945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3630   -3.2512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8327   -3.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0808   -2.4760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6111   -1.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2683   -2.3327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9862   -1.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7380   -2.9647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2077   -2.3327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4525   -3.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4525   -4.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7380   -4.6147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7380   -5.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236   -4.2022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3091   -4.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5946   -4.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091   -5.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236   -3.3772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4744   -2.6256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0449   -2.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7127   -1.2745    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 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  1  6  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 30 28  1  1  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 36 40  1  0  0  0  0
 30 40  1  0  0  0  0
 23 41  1  0  0  0  0
 41 42  1  0  0  0  0
  3 42  1  0  0  0  0
 42 43  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0151441

> <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(OC)\C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)CC[C@H](C)[C@H](O1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H58O8/c1-20(2)32-23(5)15-16-35(39,43-32)27(9)31(37)26(8)33-28(40-10)14-12-13-21(3)17-24(6)30(36)25(7)18-22(4)19-29(41-11)34(38)42-33/h12-14,18-20,23-28,30-33,36-37,39H,15-17H2,1-11H3/b14-12+,21-13+,22-18+,29-19-/t23-,24-,25+,26-,27-,28-,30-,31+,32+,33+,35+/m0/s1

> <INCHI_KEY>
XZEPAUSOMAAQDS-QHSLKWAJSA-N

> <FORMULA>
C35H58O8

> <MOLECULAR_WEIGHT>
606.841

> <EXACT_MASS>
606.413168828

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
68.13168660465868

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
6.060433880999999

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.56167354564148

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.773720801427002

> <JCHEM_PKA_STRONGEST_BASIC>
-0.734408261722537

> <JCHEM_POLAR_SURFACE_AREA>
114.68000000000002

> <JCHEM_REFRACTIVITY>
173.52510000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3R,4S)-3-hydroxy-4-[(2R,5S,6R)-2-hydroxy-6-isopropyl-5-methyloxan-2-yl]pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-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      13.888  -6.299   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      15.024  -5.259   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      14.690  -3.755   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.100  -3.135   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.212  -4.200   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.385  -5.499   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.648  -4.758   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.268  -6.167   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.771  -5.834   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.301  -7.707   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      20.818  -7.975   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      18.743  -9.142   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.042  -9.970   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.678 -10.255   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.139 -10.288   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.805  -8.785   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.729 -10.909   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.617  -9.844   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.181  -9.286   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.561  -7.876   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.058  -8.209   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.594  -9.678   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.527  -6.336   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.011  -6.069   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.021  -7.249   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.484  -4.622   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.474  -3.442   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.968  -4.354   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.441  -2.907   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.978  -5.534   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.988  -4.354   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.311  -6.304   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.311  -7.844   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.978  -8.614   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.978 -10.154   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.644  -7.844   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.310  -8.614   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.977  -7.844   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.310 -10.154   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.644  -6.304   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      12.086  -4.901   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      13.151  -3.789   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      12.530  -2.379   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   42                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   41                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32   40                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   40                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   36   30                                                       
CONECT   41   23   42                                                       
CONECT   42   41    3   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₈O₈

Average Mass

606.8410 Da

Monoisotopic Mass

606.41317 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(OC)\C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)CC[C@H](C)[C@H](O1)C(C)C

InChI Identifier

InChI=1S/C35H58O8/c1-20(2)32-23(5)15-16-35(39,43-32)27(9)31(37)26(8)33-28(40-10)14-12-13-21(3)17-24(6)30(36)25(7)18-22(4)19-29(41-11)34(38)42-33/h12-14,18-20,23-28,30-33,36-37,39H,15-17H2,1-11H3/b14-12+,21-13+,22-18+,29-19-/t23-,24-,25+,26-,27-,28-,30-,31+,32+,33+,35+/m0/s1

InChI Key

XZEPAUSOMAAQDS-QHSLKWAJSA-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
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Lactone
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
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
logP	5.04	ALOGPS
logS	-5	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589603

PDB ID

Not Available

ChEBI ID

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Good Scents ID

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References

General References

Ding N, Jiang Y, Han L, Chen X, Ma J, Qu X, Mu Y, Liu J, Li L, Jiang C, Huang X: Bafilomycins and Odoriferous Sesquiterpenoids from Streptomyces albolongus Isolated from Elephas maximus Feces. J Nat Prod. 2016 Apr 22;79(4):799-805. doi: 10.1021/acs.jnatprod.5b00827. Epub 2016 Mar 2. [PubMed:26933756 ]
LOTUS database [Link]

Showing NP-Card for (3z,5e,7r,8s,9s,11e,13e,15s,16r)-8-hydroxy-16-[(2s,3r,4s)-3-hydroxy-4-[(2r,5s,6r)-2-hydroxy-6-isopropyl-5-methyloxan-2-yl]pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (NP0151441)

MOL for NP0151441 ((3z,5e,7r,8s,9s,11e,13e,15s,16r)-8-hydroxy-16-[(2s,3r,4s)-3-hydroxy-4-[(2r,5s,6r)-2-hydroxy-6-isopropyl-5-methyloxan-2-yl]pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

3D MOL for NP0151441 ((3z,5e,7r,8s,9s,11e,13e,15s,16r)-8-hydroxy-16-[(2s,3r,4s)-3-hydroxy-4-[(2r,5s,6r)-2-hydroxy-6-isopropyl-5-methyloxan-2-yl]pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

3D SDF for NP0151441 ((3z,5e,7r,8s,9s,11e,13e,15s,16r)-8-hydroxy-16-[(2s,3r,4s)-3-hydroxy-4-[(2r,5s,6r)-2-hydroxy-6-isopropyl-5-methyloxan-2-yl]pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

3D-SDF for NP0151441 ((3z,5e,7r,8s,9s,11e,13e,15s,16r)-8-hydroxy-16-[(2s,3r,4s)-3-hydroxy-4-[(2r,5s,6r)-2-hydroxy-6-isopropyl-5-methyloxan-2-yl]pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

PDB for NP0151441 ((3z,5e,7r,8s,9s,11e,13e,15s,16r)-8-hydroxy-16-[(2s,3r,4s)-3-hydroxy-4-[(2r,5s,6r)-2-hydroxy-6-isopropyl-5-methyloxan-2-yl]pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

3D PDB for NP0151441 ((3z,5e,7r,8s,9s,11e,13e,15s,16r)-8-hydroxy-16-[(2s,3r,4s)-3-hydroxy-4-[(2r,5s,6r)-2-hydroxy-6-isopropyl-5-methyloxan-2-yl]pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

SMILES for NP0151441 ((3z,5e,7r,8s,9s,11e,13e,15s,16r)-8-hydroxy-16-[(2s,3r,4s)-3-hydroxy-4-[(2r,5s,6r)-2-hydroxy-6-isopropyl-5-methyloxan-2-yl]pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

INCHI for NP0151441 ((3z,5e,7r,8s,9s,11e,13e,15s,16r)-8-hydroxy-16-[(2s,3r,4s)-3-hydroxy-4-[(2r,5s,6r)-2-hydroxy-6-isopropyl-5-methyloxan-2-yl]pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

Structure for NP0151441 ((3z,5e,7r,8s,9s,11e,13e,15s,16r)-8-hydroxy-16-[(2s,3r,4s)-3-hydroxy-4-[(2r,5s,6r)-2-hydroxy-6-isopropyl-5-methyloxan-2-yl]pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)

3D Structure for NP0151441 ((3z,5e,7r,8s,9s,11e,13e,15s,16r)-8-hydroxy-16-[(2s,3r,4s)-3-hydroxy-4-[(2r,5s,6r)-2-hydroxy-6-isopropyl-5-methyloxan-2-yl]pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one)