NP-MRD: Showing NP-Card for (1s,5r,7e,9r,10r,11r,12r,13s)-5-[(1e,3e)-6-[(1s,2r)-2-chlorocyclopropyl]hexa-1,3-dien-5-yn-1-yl]-13-{[(2s,3r,4r,5s,6r)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy}-1-hydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one (NP0148886)

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Record Information

Version

2.0

Created at

2022-09-02 04:41:51 UTC

Updated at

2022-09-02 04:41:52 UTC

NP-MRD ID

NP0148886

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,5r,7e,9r,10r,11r,12r,13s)-5-[(1e,3e)-6-[(1s,2r)-2-chlorocyclopropyl]hexa-1,3-dien-5-yn-1-yl]-13-{[(2s,3r,4r,5s,6r)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy}-1-hydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one

Description

Callipeltoside C 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. Based on a literature review very few articles have been published on Callipeltoside C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022206412D          

 45 48  0  0  1  0            999 V2000
    4.5079    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -1.5395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1579   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -6.5408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6974   -6.9533    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
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
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 17 18  1  1  0  0  0
  8 19  1  0  0  0  0
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 23 43  1  0  0  0  0
 42 44  1  0  0  0  0
  3 44  1  0  0  0  0
 44 45  1  6  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309022206412D          

 45 48  0  0  1  0            999 V2000
    4.5079    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -1.5395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1579   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -6.5408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6974   -6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -7.3658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5704   -8.0802    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.5395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2079   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -0.1105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2079    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954    1.3184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2079    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296    1.3184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4421    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421    0.6039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0741    1.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741    0.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -0.1105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4421   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.1105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0329    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.1105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.6039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2704    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  3  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  6  0  0  0
 34 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 26 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  6  0  0  0
 23 43  1  0  0  0  0
 42 44  1  0  0  0  0
  3 44  1  0  0  0  0
 44 45  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0148886

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1[C@@H](O[C@H]2C[C@@]3(O)CC(=O)O[C@H](C\C(C)=C\[C@@H](OC)[C@@H](C)[C@H](O3)[C@@H]2C)\C=C\C=C\C#C[C@@H]2C[C@H]2Cl)O[C@H](C)[C@H](O)[C@@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C34H49ClO10/c1-19-14-24(13-11-9-8-10-12-23-16-25(23)35)43-28(36)18-34(39)17-27(21(3)29(45-34)20(2)26(15-19)40-6)44-32-31(41-7)33(5,38)30(37)22(4)42-32/h8-9,11,13,15,20-27,29-32,37-39H,14,16-18H2,1-7H3/b9-8+,13-11+,19-15+/t20-,21-,22-,23-,24+,25-,26-,27+,29+,30+,31+,32-,33-,34+/m1/s1

> <INCHI_KEY>
JAAITTMIEQKUJY-YWEXJFAHSA-N

> <FORMULA>
C34H49ClO10

> <MOLECULAR_WEIGHT>
653.21

> <EXACT_MASS>
652.3014255

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
70.46157257503921

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,5R,7E,9R,10R,11R,12R,13S)-5-[(1E,3E)-6-[(1S,2R)-2-chlorocyclopropyl]hexa-1,3-dien-5-yn-1-yl]-13-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy}-1-hydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
4.054982201333333

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.675771188062694

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.65712903670716

> <JCHEM_PKA_STRONGEST_BASIC>
-3.576325111354105

> <JCHEM_POLAR_SURFACE_AREA>
133.14000000000001

> <JCHEM_REFRACTIVITY>
170.12080000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,7E,9R,10R,11R,12R,13S)-5-[(1E,3E)-6-[(1S,2R)-2-chlorocyclopropyl]hexa-1,3-dien-5-yn-1-yl]-13-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy}-1-hydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-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       8.415   3.795   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.185   2.461   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.415   1.127   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.185  -0.206   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.725  -0.206   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.495   1.127   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.495  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.725  -2.874   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.495  -4.207   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.725  -5.541   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.495  -6.875   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.725  -8.208   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.495  -9.542   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.265 -10.876   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.035 -12.209   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.368 -12.979   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.035 -13.749   0.000  0.00  0.00           C+0
HETATM   18 Cl   UNK     0      12.265 -15.083   0.000  0.00  0.00          Cl+0
HETATM   19  O   UNK     0       9.185  -2.874   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.415  -4.207   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.185  -5.541   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.875  -4.207   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.105  -2.874   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.335  -4.207   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.565  -2.874   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.795  -1.540   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.255  -1.540   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.485  -0.206   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.255   1.127   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.485   2.461   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.255   3.795   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.055   2.461   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.825   3.795   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.825   1.127   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.005   2.117   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.005   0.137   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.055  -0.206   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.825  -1.540   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.055  -2.874   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.565  -0.206   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.795   1.127   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.105  -0.206   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.875  -1.540   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.875   1.127   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.105   2.461   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   44                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   19                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   17                                                       
CONECT   17   16   15   18                                                  
CONECT   18   17                                                            
CONECT   19    8   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25   43                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   40                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   37                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   28   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   26   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42   23                                                       
CONECT   44   42    3   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₉ClO₁₀

Average Mass

653.2100 Da

Monoisotopic Mass

652.30143 Da

IUPAC Name

(1S,5R,7E,9R,10R,11R,12R,13S)-5-[(1E,3E)-6-[(1S,2R)-2-chlorocyclopropyl]hexa-1,3-dien-5-yn-1-yl]-13-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy}-1-hydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@@H](O[C@H]2C[C@@]3(O)CC(=O)O[C@H](C\C(C)=C\[C@@H](OC)[C@@H](C)[C@H](O3)[C@@H]2C)\C=C\C=C\C#C[C@@H]2C[C@H]2Cl)O[C@H](C)[C@H](O)[C@@]1(C)O

InChI Identifier

InChI=1S/C34H49ClO10/c1-19-14-24(13-11-9-8-10-12-23-16-25(23)35)43-28(36)18-34(39)17-27(21(3)29(45-34)20(2)26(15-19)40-6)44-32-31(41-7)33(5,38)30(37)22(4)42-32/h8-9,11,13,15,20-27,29-32,37-39H,14,16-18H2,1-7H3/b9-8+,13-11+,19-15+/t20-,21-,22-,23-,24+,25-,26-,27+,29+,30+,31+,32-,33-,34+/m1/s1

InChI Key

JAAITTMIEQKUJY-YWEXJFAHSA-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
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Hemiacetal
Lactone
1,2-diol
Organoheterocyclic compound
Acetal
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Alkyl chloride
Organooxygen compound
Alcohol
Organic oxygen compound
Organochloride
Organic oxide
Organohalogen compound
Hydrocarbon derivative
Alkyl halide
Carbonyl group
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	3.83	ALOGPS
logP	4.05	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	11.66	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	133.14 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	170.12 m³·mol⁻¹	ChemAxon
Polarizability	70.46 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

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

102196477

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,5r,7e,9r,10r,11r,12r,13s)-5-[(1e,3e)-6-[(1s,2r)-2-chlorocyclopropyl]hexa-1,3-dien-5-yn-1-yl]-13-{[(2s,3r,4r,5s,6r)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy}-1-hydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one (NP0148886)

MOL for NP0148886 ((1s,5r,7e,9r,10r,11r,12r,13s)-5-[(1e,3e)-6-[(1s,2r)-2-chlorocyclopropyl]hexa-1,3-dien-5-yn-1-yl]-13-{[(2s,3r,4r,5s,6r)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy}-1-hydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one)

3D MOL for NP0148886 ((1s,5r,7e,9r,10r,11r,12r,13s)-5-[(1e,3e)-6-[(1s,2r)-2-chlorocyclopropyl]hexa-1,3-dien-5-yn-1-yl]-13-{[(2s,3r,4r,5s,6r)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy}-1-hydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one)

3D SDF for NP0148886 ((1s,5r,7e,9r,10r,11r,12r,13s)-5-[(1e,3e)-6-[(1s,2r)-2-chlorocyclopropyl]hexa-1,3-dien-5-yn-1-yl]-13-{[(2s,3r,4r,5s,6r)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy}-1-hydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one)

3D-SDF for NP0148886 ((1s,5r,7e,9r,10r,11r,12r,13s)-5-[(1e,3e)-6-[(1s,2r)-2-chlorocyclopropyl]hexa-1,3-dien-5-yn-1-yl]-13-{[(2s,3r,4r,5s,6r)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy}-1-hydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one)

PDB for NP0148886 ((1s,5r,7e,9r,10r,11r,12r,13s)-5-[(1e,3e)-6-[(1s,2r)-2-chlorocyclopropyl]hexa-1,3-dien-5-yn-1-yl]-13-{[(2s,3r,4r,5s,6r)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy}-1-hydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one)

3D PDB for NP0148886 ((1s,5r,7e,9r,10r,11r,12r,13s)-5-[(1e,3e)-6-[(1s,2r)-2-chlorocyclopropyl]hexa-1,3-dien-5-yn-1-yl]-13-{[(2s,3r,4r,5s,6r)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy}-1-hydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one)

SMILES for NP0148886 ((1s,5r,7e,9r,10r,11r,12r,13s)-5-[(1e,3e)-6-[(1s,2r)-2-chlorocyclopropyl]hexa-1,3-dien-5-yn-1-yl]-13-{[(2s,3r,4r,5s,6r)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy}-1-hydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one)

INCHI for NP0148886 ((1s,5r,7e,9r,10r,11r,12r,13s)-5-[(1e,3e)-6-[(1s,2r)-2-chlorocyclopropyl]hexa-1,3-dien-5-yn-1-yl]-13-{[(2s,3r,4r,5s,6r)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy}-1-hydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one)

Structure for NP0148886 ((1s,5r,7e,9r,10r,11r,12r,13s)-5-[(1e,3e)-6-[(1s,2r)-2-chlorocyclopropyl]hexa-1,3-dien-5-yn-1-yl]-13-{[(2s,3r,4r,5s,6r)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy}-1-hydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one)

3D Structure for NP0148886 ((1s,5r,7e,9r,10r,11r,12r,13s)-5-[(1e,3e)-6-[(1s,2r)-2-chlorocyclopropyl]hexa-1,3-dien-5-yn-1-yl]-13-{[(2s,3r,4r,5s,6r)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy}-1-hydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one)