NP-MRD: Showing NP-Card for {[(1r,2s,3e,5s,6s,10s,18r,19s,21s)-10,11,15-trihydroxy-6,18,21-trimethoxy-2,4,10,19-tetramethyl-8-methylidene-22-oxa-12-azatricyclo[11.8.2.0¹⁷,²³]tricosa-3,11,13(23),16-tetraen-5-yl]oxy}methanimidic acid (NP0158621)

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Record Information

Version

2.0

Created at

2022-09-02 16:14:36 UTC

Updated at

2022-09-02 16:14:36 UTC

NP-MRD ID

NP0158621

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{[(1r,2s,3e,5s,6s,10s,18r,19s,21s)-10,11,15-trihydroxy-6,18,21-trimethoxy-2,4,10,19-tetramethyl-8-methylidene-22-oxa-12-azatricyclo[11.8.2.0¹⁷,²³]tricosa-3,11,13(23),16-tetraen-5-yl]oxy}methanimidic acid

Description

{[(1R,2S,3E,5S,6S,10S,18R,19S,21S)-10,11,15-trihydroxy-6,18,21-trimethoxy-2,4,10,19-tetramethyl-8-methylidene-22-oxa-12-azatricyclo[11.8.2.0¹⁷,²³]Tricosa-3,11,13(23),16-tetraen-5-yl]oxy}methanimidic acid belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). Based on a literature review very few articles have been published on {[(1R,2S,3E,5S,6S,10S,18R,19S,21S)-10,11,15-trihydroxy-6,18,21-trimethoxy-2,4,10,19-tetramethyl-8-methylidene-22-oxa-12-azatricyclo[11.8.2.0¹⁷,²³]Tricosa-3,11,13(23),16-tetraen-5-yl]oxy}methanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022218142D          

 41 43  0  0  1  0            999 V2000
    4.5050    3.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9951    2.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3017    1.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7918    1.1164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6084    0.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1184    1.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0985    0.3506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9151    0.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218   -0.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7118   -1.1812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0384   -0.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5886   -0.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8952   -1.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7719   -0.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620   -0.8292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5687   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0737    0.1109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6967   -2.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4735   -2.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2636    1.4322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8519    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5619    2.8894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685    1.9997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1184    2.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6423    2.8242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784    2.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
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 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
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 31 32  1  0  0  0  0
 17 32  1  0  0  0  0
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 35 20  1  4  0  0  0
 35 36  2  0  0  0  0
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 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  1  0  0  0
 38 41  1  0  0  0  0
  2 41  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309022218142D          

 41 43  0  0  1  0            999 V2000
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    3.5886   -0.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8952   -1.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7719   -0.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620   -0.8292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5687   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4454   -0.7118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0737    0.1109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3333    0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507    1.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501    1.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9161    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5645    1.9095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0337    0.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853    0.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7103   -0.6856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5352   -0.6756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9390    0.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4038   -1.4516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9942   -2.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545   -1.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205   -1.4701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6967   -2.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4735   -2.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2636    1.4322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8519    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5619    2.8894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685    1.9997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1184    2.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6423    2.8242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784    2.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 17 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 35 20  1  4  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  1  0  0  0
 38 41  1  0  0  0  0
  2 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0158621

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1C[C@H](C)[C@@H](OC)C2=CC(O)CC3=C2O[C@@H]1[C@@H](C)\C=C(C)\[C@H](OC(O)=N)[C@H](CC(=C)C[C@](C)(O)C(O)=N3)OC

> <INCHI_IDENTIFIER>
InChI=1S/C30H46N2O9/c1-15-9-22(37-6)26(41-29(31)35)17(3)10-16(2)25-23(38-7)11-18(4)24(39-8)20-12-19(33)13-21(27(20)40-25)32-28(34)30(5,36)14-15/h10,12,16,18-19,22-26,33,36H,1,9,11,13-14H2,2-8H3,(H2,31,35)(H,32,34)/b17-10+/t16-,18-,19?,22-,23-,24+,25+,26-,30-/m0/s1

> <INCHI_KEY>
KBIFINDUNITTCG-RXYNMYNUSA-N

> <FORMULA>
C30H46N2O9

> <MOLECULAR_WEIGHT>
578.703

> <EXACT_MASS>
578.320331069

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
60.68448882936303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1R,2S,3E,5S,6S,10S,18R,19S,21S)-10,11,15-trihydroxy-6,18,21-trimethoxy-2,4,10,19-tetramethyl-8-methylidene-22-oxa-12-azatricyclo[11.8.2.0^{17,23}]tricosa-3,11,13(23),16-tetraen-5-yl]oxy}methanimidic acid

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
-0.7822242738845802

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.691663104461834

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.726173674440287

> <JCHEM_PKA_STRONGEST_BASIC>
10.831681154767182

> <JCHEM_POLAR_SURFACE_AREA>
163.28

> <JCHEM_REFRACTIVITY>
166.6645

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(1R,2S,3E,5S,6S,10S,18R,19S,21S)-10,11,15-trihydroxy-6,18,21-trimethoxy-2,4,10,19-tetramethyl-8-methylidene-22-oxa-12-azatricyclo[11.8.2.0^{17,23}]tricosa-3,11,13(23),16-tetraen-5-yl]oxy}methanimidic acid

> <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       8.409   5.935   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.457   4.724   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.030   3.295   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.078   2.084   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.602   1.865   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       9.554   3.076   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.651   0.654   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.175   0.435   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.747  -0.994   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       8.795  -2.205   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      11.272  -1.213   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.699  -0.556   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.271  -1.986   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.174  -0.337   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.222  -1.548   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.795  -2.977   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.698  -1.329   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.004   0.207   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.622   0.886   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.841   2.411   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.280   3.184   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.710   2.612   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.920   3.564   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.930   1.088   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.719   0.136   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.326  -1.280   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.866  -1.261   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.619   0.082   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.754  -2.710   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.856  -3.785   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.662  -3.316   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.092  -2.744   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.167  -3.846   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.751  -5.329   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       2.359   2.673   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       3.457   3.952   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.916   5.393   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.981   3.733   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.954   4.880   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.932   5.272   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.933   4.943   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   41                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   32                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21   35                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   19   26                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   17   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   20   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38    2                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   86    0
END

View in JSmol

Synonyms

Value	Source
{[(1R,2S,3E,5S,6S,10S,18R,19S,21S)-10,11,15-trihydroxy-6,18,21-trimethoxy-2,4,10,19-tetramethyl-8-methylidene-22-oxa-12-azatricyclo[11.8.2.0,]tricosa-3,11,13(23),16-tetraen-5-yl]oxy}methanimidate	Generator

Chemical Formula

C₃₀H₄₆N₂O₉

Average Mass

578.7030 Da

Monoisotopic Mass

578.32033 Da

IUPAC Name

{[(1R,2S,3E,5S,6S,10S,18R,19S,21S)-10,11,15-trihydroxy-6,18,21-trimethoxy-2,4,10,19-tetramethyl-8-methylidene-22-oxa-12-azatricyclo[11.8.2.0^{17,23}]tricosa-3,11,13(23),16-tetraen-5-yl]oxy}methanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1C[C@H](C)[C@@H](OC)C2=CC(O)CC3=C2O[C@@H]1[C@@H](C)\C=C(C)\[C@H](OC(O)=N)[C@H](CC(=C)C[C@](C)(O)C(O)=N3)OC

InChI Identifier

InChI=1S/C30H46N2O9/c1-15-9-22(37-6)26(41-29(31)35)17(3)10-16(2)25-23(38-7)11-18(4)24(39-8)20-12-19(33)13-21(27(20)40-25)32-28(34)30(5,36)14-15/h10,12,16,18-19,22-26,33,36H,1,9,11,13-14H2,2-8H3,(H2,31,35)(H,32,34)/b17-10+/t16-,18-,19?,22-,23-,24+,25+,26-,30-/m0/s1

InChI Key

KBIFINDUNITTCG-RXYNMYNUSA-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 tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Tertiary alcohols

Alternative Parents

Substituents

Cyclic carboximidic acid
Tertiary alcohol
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Ether
Dialkyl ether
Carboximidic acid derivative
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Imine
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.69	ALOGPS
logP	-0.78	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	-4.7	ChemAxon
pKa (Strongest Basic)	10.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	163.28 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	166.66 m³·mol⁻¹	ChemAxon
Polarizability	60.68 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

163191060

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {[(1r,2s,3e,5s,6s,10s,18r,19s,21s)-10,11,15-trihydroxy-6,18,21-trimethoxy-2,4,10,19-tetramethyl-8-methylidene-22-oxa-12-azatricyclo[11.8.2.0¹⁷,²³]tricosa-3,11,13(23),16-tetraen-5-yl]oxy}methanimidic acid (NP0158621)

MOL for NP0158621 ({[(1r,2s,3e,5s,6s,10s,18r,19s,21s)-10,11,15-trihydroxy-6,18,21-trimethoxy-2,4,10,19-tetramethyl-8-methylidene-22-oxa-12-azatricyclo[11.8.2.0¹⁷,²³]tricosa-3,11,13(23),16-tetraen-5-yl]oxy}methanimidic acid)

3D MOL for NP0158621 ({[(1r,2s,3e,5s,6s,10s,18r,19s,21s)-10,11,15-trihydroxy-6,18,21-trimethoxy-2,4,10,19-tetramethyl-8-methylidene-22-oxa-12-azatricyclo[11.8.2.0¹⁷,²³]tricosa-3,11,13(23),16-tetraen-5-yl]oxy}methanimidic acid)

3D SDF for NP0158621 ({[(1r,2s,3e,5s,6s,10s,18r,19s,21s)-10,11,15-trihydroxy-6,18,21-trimethoxy-2,4,10,19-tetramethyl-8-methylidene-22-oxa-12-azatricyclo[11.8.2.0¹⁷,²³]tricosa-3,11,13(23),16-tetraen-5-yl]oxy}methanimidic acid)

3D-SDF for NP0158621 ({[(1r,2s,3e,5s,6s,10s,18r,19s,21s)-10,11,15-trihydroxy-6,18,21-trimethoxy-2,4,10,19-tetramethyl-8-methylidene-22-oxa-12-azatricyclo[11.8.2.0¹⁷,²³]tricosa-3,11,13(23),16-tetraen-5-yl]oxy}methanimidic acid)

PDB for NP0158621 ({[(1r,2s,3e,5s,6s,10s,18r,19s,21s)-10,11,15-trihydroxy-6,18,21-trimethoxy-2,4,10,19-tetramethyl-8-methylidene-22-oxa-12-azatricyclo[11.8.2.0¹⁷,²³]tricosa-3,11,13(23),16-tetraen-5-yl]oxy}methanimidic acid)

3D PDB for NP0158621 ({[(1r,2s,3e,5s,6s,10s,18r,19s,21s)-10,11,15-trihydroxy-6,18,21-trimethoxy-2,4,10,19-tetramethyl-8-methylidene-22-oxa-12-azatricyclo[11.8.2.0¹⁷,²³]tricosa-3,11,13(23),16-tetraen-5-yl]oxy}methanimidic acid)

SMILES for NP0158621 ({[(1r,2s,3e,5s,6s,10s,18r,19s,21s)-10,11,15-trihydroxy-6,18,21-trimethoxy-2,4,10,19-tetramethyl-8-methylidene-22-oxa-12-azatricyclo[11.8.2.0¹⁷,²³]tricosa-3,11,13(23),16-tetraen-5-yl]oxy}methanimidic acid)

INCHI for NP0158621 ({[(1r,2s,3e,5s,6s,10s,18r,19s,21s)-10,11,15-trihydroxy-6,18,21-trimethoxy-2,4,10,19-tetramethyl-8-methylidene-22-oxa-12-azatricyclo[11.8.2.0¹⁷,²³]tricosa-3,11,13(23),16-tetraen-5-yl]oxy}methanimidic acid)

Structure for NP0158621 ({[(1r,2s,3e,5s,6s,10s,18r,19s,21s)-10,11,15-trihydroxy-6,18,21-trimethoxy-2,4,10,19-tetramethyl-8-methylidene-22-oxa-12-azatricyclo[11.8.2.0¹⁷,²³]tricosa-3,11,13(23),16-tetraen-5-yl]oxy}methanimidic acid)

3D Structure for NP0158621 ({[(1r,2s,3e,5s,6s,10s,18r,19s,21s)-10,11,15-trihydroxy-6,18,21-trimethoxy-2,4,10,19-tetramethyl-8-methylidene-22-oxa-12-azatricyclo[11.8.2.0¹⁷,²³]tricosa-3,11,13(23),16-tetraen-5-yl]oxy}methanimidic acid)