NP-MRD: Showing NP-Card for (3e,5r,8s,9s,10r,13s,15s,16r,18z,24s,25s)-11-ethyl-2,9,20,24,27-pentahydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.0⁵,¹⁶.0⁸,¹⁵.0⁹,¹³]octacosa-1,3,18,20,26-pentaene-7,28-dione (NP0328443)

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Record Information

Version

1.0

Created at

2022-09-12 11:55:12 UTC

Updated at

2022-09-12 11:55:12 UTC

NP-MRD ID

NP0328443

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3e,5r,8s,9s,10r,13s,15s,16r,18z,24s,25s)-11-ethyl-2,9,20,24,27-pentahydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.0⁵,¹⁶.0⁸,¹⁵.0⁹,¹³]octacosa-1,3,18,20,26-pentaene-7,28-dione

Description

10-Epi-hydroxymaltophilin belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units. It was first documented in 2020 (PMID: 32506015). Based on a literature review a significant number of articles have been published on 10-epi-hydroxymaltophilin (PMID: 36130844) (PMID: 36130843) (PMID: 36130842) (PMID: 36130841) (PMID: 36130840) (PMID: 36130836).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309122213552D          

 38 42  0  0  1  0            999 V2000
   -0.6437   -3.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2856   -4.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -4.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9708   -4.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7723   -4.7560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5357   -5.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691   -4.4394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6353   -3.7376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0262   -3.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924   -2.3093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8508   -2.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846   -3.6881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1092   -3.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5001   -2.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3247   -2.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7156   -2.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7585   -3.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3676   -4.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5430   -4.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8013   -5.0421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5751   -4.6697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5504   -3.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2030   -3.3404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4105   -5.7687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2351   -5.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8442   -6.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4533   -7.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6287   -7.2217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1950   -6.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5858   -5.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3703   -6.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9366   -5.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3274   -5.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8937   -4.4146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8339   -3.9333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8954   -3.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   -3.6205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8748   -2.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  4  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  1  0  0  0
 12 34  1  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  0  0  0  0
  5 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
  3 37  1  0  0  0  0
 37 38  1  1  0  0  0
M  END


  Mrv1652309122213552D          

 38 42  0  0  1  0            999 V2000
   -0.6437   -3.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2856   -4.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -4.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9708   -4.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7723   -4.7560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5357   -5.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691   -4.4394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6353   -3.7376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0262   -3.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924   -2.3093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8508   -2.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846   -3.6881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1092   -3.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5001   -2.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3247   -2.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7156   -2.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7585   -3.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3676   -4.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5430   -4.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8013   -5.0421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5751   -4.6697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5504   -3.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2030   -3.3404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4105   -5.7687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2351   -5.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8442   -6.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4533   -7.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6287   -7.2217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1950   -6.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5858   -5.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3703   -6.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9366   -5.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3274   -5.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8937   -4.4146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8339   -3.9333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8954   -3.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   -3.6205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8748   -2.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  4  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  1  0  0  0
 12 34  1  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  0  0  0  0
  5 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
  3 37  1  0  0  0  0
 37 38  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0328443

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1C[C@H]2C[C@@H]3[C@H](C(=O)C[C@@H]4\C=C\C(O)=C5C(O)=N[C@@H]([C@@H](O)CCN=C(O)\C=C/C[C@@H]34)C5=O)[C@@]2(O)[C@@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C29H38N2O7/c1-3-15-11-17-13-19-18-5-4-6-23(35)30-10-9-21(33)26-27(36)24(28(37)31-26)20(32)8-7-16(18)12-22(34)25(19)29(17,38)14(15)2/h4,6-8,14-19,21,25-26,32-33,38H,3,5,9-13H2,1-2H3,(H,30,35)(H,31,37)/b6-4-,8-7+,24-20?/t14-,15?,16+,17+,18-,19+,21+,25-,26+,29-/m1/s1

> <INCHI_KEY>
AKMROGKTWQCRGK-CQBRWIBHSA-N

> <FORMULA>
C29H38N2O7

> <MOLECULAR_WEIGHT>
526.63

> <EXACT_MASS>
526.267901572

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
55.23026750843316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E,5R,8S,9S,10R,13S,15S,16R,18Z,24S,25S)-11-ethyl-2,9,20,24,27-pentahydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.0^{5,16}.0^{8,15}.0^{9,13}]octacosa-1,3,18,20,26-pentaene-7,28-dione

> <JCHEM_LOGP>
0.884432132181966

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.737994617346857

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7632529055221355

> <JCHEM_PKA_STRONGEST_BASIC>
6.534618467737014

> <JCHEM_POLAR_SURFACE_AREA>
160.01

> <JCHEM_REFRACTIVITY>
143.1198

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3E,5R,8S,9S,10R,13S,15S,16R,18Z,24S,25S)-11-ethyl-2,9,20,24,27-pentahydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.0^{5,16}.0^{8,15}.0^{9,13}]octacosa-1,3,18,20,26-pentaene-7,28-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.201  -6.431   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.533  -7.818   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.003  -7.933   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.812  -9.243   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.308  -8.878   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.733  -9.462   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.729  -8.287   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.919  -6.977   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.649  -5.621   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.839  -4.311   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.188  -5.574   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.998  -6.884   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.537  -6.838   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.267  -5.482   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.806  -5.436   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.536  -4.080   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      12.616  -6.746   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.886  -8.102   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.347  -8.148   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      12.696  -9.412   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      14.140  -8.717   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      14.094  -7.178   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      15.312  -6.235   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      11.966 -10.768   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      13.505 -10.722   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.776 -12.078   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.046 -13.434   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      10.507 -13.481   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       9.697 -12.171   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.427 -10.814   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.158 -12.217   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.348 -10.907   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.078  -9.551   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.268  -8.241   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.423  -7.342   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.538  -5.806   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.998  -6.758   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.633  -5.262   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   37                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   35                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   34                                                  
CONECT    8    7    9   35                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   34                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17   23                                                  
CONECT   23   22                                                            
CONECT   24   20   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   12    7                                                  
CONECT   35    8    5   36   37                                             
CONECT   36   35                                                            
CONECT   37   35    3   38                                                  
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₈N₂O₇

Average Mass

526.6300 Da

Monoisotopic Mass

526.26790 Da

IUPAC Name

(3E,5R,8S,9S,10R,13S,15S,16R,18Z,24S,25S)-11-ethyl-2,9,20,24,27-pentahydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.0^{5,16}.0^{8,15}.0^{9,13}]octacosa-1,3,18,20,26-pentaene-7,28-dione

Traditional Name

(3E,5R,8S,9S,10R,13S,15S,16R,18Z,24S,25S)-11-ethyl-2,9,20,24,27-pentahydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.0^{5,16}.0^{8,15}.0^{9,13}]octacosa-1,3,18,20,26-pentaene-7,28-dione

CAS Registry Number

Not Available

SMILES

CCC1C[C@H]2C[C@@H]3[C@H](C(=O)C[C@@H]4\C=C\C(O)=C5C(O)=N[C@@H]([C@@H](O)CCN=C(O)\C=C/C[C@@H]34)C5=O)[C@@]2(O)[C@@H]1C

InChI Identifier

InChI=1S/C29H38N2O7/c1-3-15-11-17-13-19-18-5-4-6-23(35)30-10-9-21(33)26-27(36)24(28(37)31-26)20(32)8-7-16(18)12-22(34)25(19)29(17,38)14(15)2/h4,6-8,14-19,21,25-26,32-33,38H,3,5,9-13H2,1-2H3,(H,30,35)(H,31,37)/b6-4-,8-7+,24-20?/t14-,15?,16+,17+,18-,19+,21+,25-,26+,29-/m1/s1

InChI Key

AKMROGKTWQCRGK-CQBRWIBHSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Monoterpenoids

Alternative Parents

Substituents

Monoterpenoid
Vinylogous acid
Cyclic carboximidic acid
Tertiary alcohol
Pyrroline
Cyclic alcohol
Secondary alcohol
Ketone
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Enol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	0.88	ChemAxon
pKa (Strongest Acidic)	3.76	ChemAxon
pKa (Strongest Basic)	6.53	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	160.01 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	143.12 m³·mol⁻¹	ChemAxon
Polarizability	55.23 Å³	ChemAxon
Number of Rings	5	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

146683102

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cani I, Righini M, Cenni P, Foschi M: Teaching NeuroImage: Partially Reversible Widespread Leukoencephalopathy Associated With Atypical Hemolytic Uremic Syndrome. Neurology. 2022 Sep 21. pii: WNL.0000000000201378. doi: 10.1212/WNL.0000000000201378. [PubMed:36130844 ]
Sasaki R, Morimoto S, Ozawa F, Okano H, Yoshida M, Ishiura H, Tsuji S, Kuzuhara S, Kokubo Y: APOE Alleles With Tau and Abeta Pathology In Patients With Amyotrophic Lateral Sclerosis and Parkinsonism-Dementia Complex in the Kii Peninsula. Neurology. 2022 Sep 21. pii: WNL.0000000000201156. doi: 10.1212/WNL.0000000000201156. [PubMed:36130843 ]
Zhang Z, Wang M, Gill D, Liu X: Genetically Predicted Smoking and Alcohol Consumption and Functional Outcome After Ischemic Stroke. Neurology. 2022 Sep 21. pii: WNL.0000000000201291. doi: 10.1212/WNL.0000000000201291. [PubMed:36130842 ]
Khamis S, Mitakidou MR, Champion M, Goyal S, Jones RL, Siddiqui A, Sabanathan S, Hedderly T, Lin JP, Jungbluth H, Papandreou A: Clinical Reasoning: A Teenage Girl With Progressive Hyperkinetic Movements, Seizures, and Encephalopathy. Neurology. 2022 Sep 21. pii: WNL.0000000000201385. doi: 10.1212/WNL.0000000000201385. [PubMed:36130841 ]
Rosenberg A, Ohlund-Wistbacka U, Hall A, Bonnard A, Hagman G, Ryden M, Thunborg C, Wiggenraad F, Sandebring-Matton A, Solomon A, Kivipelto M: beta-Amyloid, Tau, Neurodegeneration Classification and Eligibility for Anti-amyloid Treatment in a Memory Clinic Population. Neurology. 2022 Sep 21. pii: WNL.0000000000201043. doi: 10.1212/WNL.0000000000201043. [PubMed:36130840 ]
Yu H, Cai G, Wu J, Li Q: Clinical Phenotypic Variability and Significance of Pneumolabyrinth After Tympanum-Penetrating Injury. Ear Nose Throat J. 2022 Sep 21:1455613221128132. doi: 10.1177/01455613221128132. [PubMed:36130836 ]
Hou L, Liu Z, Yu D, Li H, Ju J, Li W: Targeted isolation of new polycyclic tetramate macrolactams from the deepsea-derived Streptomyces somaliensis SCSIO ZH66. Bioorg Chem. 2020 Aug;101:103954. doi: 10.1016/j.bioorg.2020.103954. Epub 2020 May 24. [PubMed:32506015 ]
Silverman A, Beres S: Child Neurology: Horner Syndrome in an Otherwise Well-Appearing Infant. Neurology. 2022 Sep 21. pii: WNL.0000000000201377. doi: 10.1212/WNL.0000000000201377. [PubMed:36130839 ]
Harada Y, Wang SH, Juel VC: Clinical Reasoning: A 36-Year-Old Man With Asymmetric Muscle Weakness. Neurology. 2022 Sep 21. pii: WNL.0000000000201379. doi: 10.1212/WNL.0000000000201379. [PubMed:36130838 ]
Guest O, Memon AA, Chukweubuka A, Zaheer M, Siddiqi N: Robotic low anterior resection for locally advanced rectal cancer - A video vignette. Colorectal Dis. 2022 Sep 21. doi: 10.1111/codi.16345. [PubMed:36130837 ]
LOTUS database [Link]

Showing NP-Card for (3e,5r,8s,9s,10r,13s,15s,16r,18z,24s,25s)-11-ethyl-2,9,20,24,27-pentahydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.0⁵,¹⁶.0⁸,¹⁵.0⁹,¹³]octacosa-1,3,18,20,26-pentaene-7,28-dione (NP0328443)

MOL for NP0328443 ((3e,5r,8s,9s,10r,13s,15s,16r,18z,24s,25s)-11-ethyl-2,9,20,24,27-pentahydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.0⁵,¹⁶.0⁸,¹⁵.0⁹,¹³]octacosa-1,3,18,20,26-pentaene-7,28-dione)

3D MOL for NP0328443 ((3e,5r,8s,9s,10r,13s,15s,16r,18z,24s,25s)-11-ethyl-2,9,20,24,27-pentahydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.0⁵,¹⁶.0⁸,¹⁵.0⁹,¹³]octacosa-1,3,18,20,26-pentaene-7,28-dione)

3D SDF for NP0328443 ((3e,5r,8s,9s,10r,13s,15s,16r,18z,24s,25s)-11-ethyl-2,9,20,24,27-pentahydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.0⁵,¹⁶.0⁸,¹⁵.0⁹,¹³]octacosa-1,3,18,20,26-pentaene-7,28-dione)

3D-SDF for NP0328443 ((3e,5r,8s,9s,10r,13s,15s,16r,18z,24s,25s)-11-ethyl-2,9,20,24,27-pentahydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.0⁵,¹⁶.0⁸,¹⁵.0⁹,¹³]octacosa-1,3,18,20,26-pentaene-7,28-dione)

PDB for NP0328443 ((3e,5r,8s,9s,10r,13s,15s,16r,18z,24s,25s)-11-ethyl-2,9,20,24,27-pentahydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.0⁵,¹⁶.0⁸,¹⁵.0⁹,¹³]octacosa-1,3,18,20,26-pentaene-7,28-dione)

3D PDB for NP0328443 ((3e,5r,8s,9s,10r,13s,15s,16r,18z,24s,25s)-11-ethyl-2,9,20,24,27-pentahydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.0⁵,¹⁶.0⁸,¹⁵.0⁹,¹³]octacosa-1,3,18,20,26-pentaene-7,28-dione)

SMILES for NP0328443 ((3e,5r,8s,9s,10r,13s,15s,16r,18z,24s,25s)-11-ethyl-2,9,20,24,27-pentahydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.0⁵,¹⁶.0⁸,¹⁵.0⁹,¹³]octacosa-1,3,18,20,26-pentaene-7,28-dione)

INCHI for NP0328443 ((3e,5r,8s,9s,10r,13s,15s,16r,18z,24s,25s)-11-ethyl-2,9,20,24,27-pentahydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.0⁵,¹⁶.0⁸,¹⁵.0⁹,¹³]octacosa-1,3,18,20,26-pentaene-7,28-dione)

Structure for NP0328443 ((3e,5r,8s,9s,10r,13s,15s,16r,18z,24s,25s)-11-ethyl-2,9,20,24,27-pentahydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.0⁵,¹⁶.0⁸,¹⁵.0⁹,¹³]octacosa-1,3,18,20,26-pentaene-7,28-dione)

3D Structure for NP0328443 ((3e,5r,8s,9s,10r,13s,15s,16r,18z,24s,25s)-11-ethyl-2,9,20,24,27-pentahydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.0⁵,¹⁶.0⁸,¹⁵.0⁹,¹³]octacosa-1,3,18,20,26-pentaene-7,28-dione)