NP-MRD: Showing NP-Card for (9r,13r,14r,17s,23r,24s)-13,23,24-trihydroxy-5-methoxy-12,12-dimethyl-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0²,⁷.0⁸,²⁵.0¹⁵,²³.0¹⁷,²¹]pentacosa-1(25),2,4,6-tetraene-16,22-dione (NP0329806)

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Record Information

Version

1.0

Created at

2022-09-12 14:33:27 UTC

Updated at

2022-09-12 14:33:27 UTC

NP-MRD ID

NP0329806

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(9r,13r,14r,17s,23r,24s)-13,23,24-trihydroxy-5-methoxy-12,12-dimethyl-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0²,⁷.0⁸,²⁵.0¹⁵,²³.0¹⁷,²¹]pentacosa-1(25),2,4,6-tetraene-16,22-dione

Description

Neofipiperzine A belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety. It was first documented in 2022 (PMID: 36130261). Based on a literature review a significant number of articles have been published on Neofipiperzine A (PMID: 36087713) (PMID: 36083970) (PMID: 36082849) (PMID: 36077915) (PMID: 36091400) (PMID: 36088383).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309122216332D          

 38 43  0  0  1  0            999 V2000
   -0.4868    0.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0433   -0.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7809   -0.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616    0.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858    0.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293   -0.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430   -0.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653   -1.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6271   -1.6250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486   -1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244   -1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656   -2.4075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5426   -2.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812   -3.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582   -3.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6428   -3.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7340   -3.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164   -3.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2546   -3.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4194   -3.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781   -3.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5161   -2.2564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3391   -2.1985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1477   -1.5182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7784   -1.0450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5461   -1.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6684   -2.1629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1916   -0.8332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0053   -0.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3860   -0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8076    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0694   -0.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3017    0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1794    1.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6562   -0.2291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5340    0.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8885    0.0730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7663    0.8889    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24  8  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
  7 37  1  0  0  0  0
 37 38  1  6  0  0  0
M  END


  Mrv1652309122216332D          

 38 43  0  0  1  0            999 V2000
   -0.4868    0.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0433   -0.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7809   -0.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616    0.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858    0.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293   -0.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430   -0.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653   -1.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6271   -1.6250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486   -1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244   -1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656   -2.4075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5426   -2.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812   -3.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582   -3.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6428   -3.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7340   -3.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164   -3.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2546   -3.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4194   -3.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781   -3.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5161   -2.2564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3391   -2.1985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1477   -1.5182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7784   -1.0450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5461   -1.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6684   -2.1629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1916   -0.8332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0053   -0.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3860   -0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8076    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0694   -0.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3017    0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1794    1.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6562   -0.2291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5340    0.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8885    0.0730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7663    0.8889    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24  8  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
  7 37  1  0  0  0  0
 37 38  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0329806

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C2C(=C1)N1[C@H](OOC(C)(C)[C@H](O)[C@@H]3N4C(=O)[C@@H]5CCCN5C(=O)[C@]4(O)[C@@H](O)C2=C13)C=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H33N3O8/c1-13(2)11-18-29-17-12-14(36-5)8-9-15(17)19-20(29)21(23(32)26(3,4)38-37-18)30-24(33)16-7-6-10-28(16)25(34)27(30,35)22(19)31/h8-9,11-12,16,18,21-23,31-32,35H,6-7,10H2,1-5H3/t16-,18+,21+,22-,23+,27+/m0/s1

> <INCHI_KEY>
DIIPCTMZAPQKGG-XPJDWHCTSA-N

> <FORMULA>
C27H33N3O8

> <MOLECULAR_WEIGHT>
527.574

> <EXACT_MASS>
527.226765035

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
54.97458684600031

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9R,13R,14R,17S,23R,24S)-13,23,24-trihydroxy-5-methoxy-12,12-dimethyl-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0^{2,7}.0^{8,25}.0^{15,23}.0^{17,21}]pentacosa-1(25),2(7),3,5-tetraene-16,22-dione

> <JCHEM_LOGP>
1.738511389

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.041061686821642

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.13180718667921

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5834554746612906

> <JCHEM_POLAR_SURFACE_AREA>
133.93

> <JCHEM_REFRACTIVITY>
134.12929999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(9R,13R,14R,17S,23R,24S)-13,23,24-trihydroxy-5-methoxy-12,12-dimethyl-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0^{2,7}.0^{8,25}.0^{15,23}.0^{17,21}]pentacosa-1(25),2(7),3,5-tetraene-16,22-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      -0.909   0.526   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.081  -0.772   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.458  -0.705   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.168   0.662   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.707   0.729   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.535  -0.569   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.054  -0.823   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.282  -2.346   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.904  -3.033   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.824  -1.935   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.286  -2.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.416  -4.494   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.880  -4.602   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.205  -5.986   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.669  -6.094   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.067  -7.263   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.103  -5.872   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.564  -6.360   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.942  -5.672   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.249  -7.181   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.479  -5.766   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.430  -4.212   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.966  -4.104   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.742  -2.834   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       8.920  -1.951   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      10.353  -2.514   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.581  -4.037   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      11.558  -1.555   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.077  -1.809   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.787  -0.443   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.707   0.655   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      11.330  -0.032   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       9.896   0.532   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.668   2.055   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.692  -0.428   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.463   1.095   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.259   0.136   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.030   1.659   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8   37                                                  
CONECT    8    7    9   24                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9    6   11                                                  
CONECT   11   10    3                                                       
CONECT   12    9   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22    8   25                                                  
CONECT   25   24   26   35                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   28   33                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   25   36   37                                             
CONECT   36   35                                                            
CONECT   37   35    7   38                                                  
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₃N₃O₈

Average Mass

527.5740 Da

Monoisotopic Mass

527.22677 Da

IUPAC Name

(9R,13R,14R,17S,23R,24S)-13,23,24-trihydroxy-5-methoxy-12,12-dimethyl-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0^{2,7}.0^{8,25}.0^{15,23}.0^{17,21}]pentacosa-1(25),2(7),3,5-tetraene-16,22-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC=C2C(=C1)N1[C@H](OOC(C)(C)[C@H](O)[C@@H]3N4C(=O)[C@@H]5CCCN5C(=O)[C@]4(O)[C@@H](O)C2=C13)C=C(C)C

InChI Identifier

InChI=1S/C27H33N3O8/c1-13(2)11-18-29-17-12-14(36-5)8-9-15(17)19-20(29)21(23(32)26(3,4)38-37-18)30-24(33)16-7-6-10-28(16)25(34)27(30,35)22(19)31/h8-9,11-12,16,18,21-23,31-32,35H,6-7,10H2,1-5H3/t16-,18+,21+,22-,23+,27+/m0/s1

InChI Key

DIIPCTMZAPQKGG-XPJDWHCTSA-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 beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyridoindoles

Direct Parent

Beta carbolines

Alternative Parents

Substituents

Beta-carboline
3-alkylindole
Alpha-amino acid or derivatives
Indole
2,5-dioxopiperazine
Dioxopiperazine
Anisole
N-alkylpiperazine
Alkyl aryl ether
Benzenoid
Piperazine
1,4-diazinane
Heteroaromatic compound
Tertiary carboxylic acid amide
Pyrrolidine
Pyrrole
Dialkyl peroxide
Secondary alcohol
Lactam
Carboxamide group
Oxacycle
Azacycle
Polyol
Ether
Carboxylic acid derivative
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	1.74	ChemAxon
pKa (Strongest Acidic)	10.13	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	133.93 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	134.13 m³·mol⁻¹	ChemAxon
Polarizability	54.97 Å³	ChemAxon
Number of Rings	6	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

78440856

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584281

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

O'Byrne LJ, Bodunde EO, Maher GM, Khashan AS, Greene RM, Browne JP, Mccarthy FP: Patient reported outcome measures evaluating postpartum maternal health and wellbeing: a systematic review and evaluation of measurement properties. Am J Obstet Gynecol MFM. 2022 Sep 7:100743. doi: 10.1016/j.ajogmf.2022.100743. [PubMed:36087713 ]
Panchal N, Desai C, Ghosal R: Fecal glucocorticoid metabolite levels in captive Indian leopards (Panthera pardus fusca) housed under three different enrichment regimes. PLoS One. 2022 Sep 9;17(9):e0261796. doi: 10.1371/journal.pone.0261796. eCollection 2022. [PubMed:36083970 ]
Polishchuk V, Filatova M, Rusanov E, Shandura M: Trianionic 1,3,2-Dioxaborine-Containing Polymethines: Bright Near-Infrared Fluorophores. Chemistry. 2022 Sep 9. doi: 10.1002/chem.202202168. [PubMed:36082849 ]
Keum SH, Kim WS, Ghassemi Nejad J, Lee JS, Jo YH, Park KY, Kim YR, Jo JH, Lee HG: Evaluation of the Feed Nutritional Value of Noni (Morinda citrifolia) Meal for Holstein Dairy Cows. Animals (Basel). 2022 Aug 26;12(17). pii: ani12172196. doi: 10.3390/ani12172196. [PubMed:36077915 ]
Yuksel S, Bonus M, Schwabe T, Pfleger C, Zimmer T, Enke U, Sass I, Gohlke H, Benndorf K, Kusch J: Uncoupling of Voltage- and Ligand-Induced Activation in HCN2 Channels by Glycine Inserts. Front Physiol. 2022 Aug 25;13:895324. doi: 10.3389/fphys.2022.895324. eCollection 2022. [PubMed:36091400 ]
Peter A, Balogh A, Csanadi Z, Danko K, Griger Z: Subclinical systolic and diastolic myocardial dysfunction in polyphasic polymyositis/dermatomyositis: a 2-year longitudinal study. Arthritis Res Ther. 2022 Sep 10;24(1):219. doi: 10.1186/s13075-022-02906-7. [PubMed:36088383 ]
Dagdigian PJ: Theoretical investigation of rotationally inelastic collisions of OH(X(2)Pi) with hydrogen atoms. J Chem Phys. 2022 Sep 14;157(10):104305. doi: 10.1063/5.0110724. [PubMed:36109246 ]
Vranic M, Perochon A, Benbow H, Doohan FM: Comprehensive analysis of pathogen-responsive wheat NAC transcription factors: new candidates for crop improvement. G3 (Bethesda). 2022 Sep 21. pii: 6709347. doi: 10.1093/g3journal/jkac247. [PubMed:36130261 ]
Regidor PA, Richter WH, Koytchev R, Kirkov V, Colli E: Evaluation of the food effect on a drospirenone only contraceptive containing 4 mg administered with and without high-fat breakfast in a randomised trial. BMC Womens Health. 2022 Sep 19;22(1):381. doi: 10.1186/s12905-022-01960-2. [PubMed:36123682 ]
Salvador JT: 'Triple-A: Acquaint, analyse and act': The insights of nurse educators towards a better understanding of workplace violence in Saudi Arabia. J Nurs Manag. 2022 Sep;30(6):1811-1822. doi: 10.1111/jonm.13799. Epub 2022 Sep 18. [PubMed:36071562 ]
LOTUS database [Link]

Showing NP-Card for (9r,13r,14r,17s,23r,24s)-13,23,24-trihydroxy-5-methoxy-12,12-dimethyl-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0²,⁷.0⁸,²⁵.0¹⁵,²³.0¹⁷,²¹]pentacosa-1(25),2,4,6-tetraene-16,22-dione (NP0329806)

MOL for NP0329806 ((9r,13r,14r,17s,23r,24s)-13,23,24-trihydroxy-5-methoxy-12,12-dimethyl-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0²,⁷.0⁸,²⁵.0¹⁵,²³.0¹⁷,²¹]pentacosa-1(25),2,4,6-tetraene-16,22-dione)

3D MOL for NP0329806 ((9r,13r,14r,17s,23r,24s)-13,23,24-trihydroxy-5-methoxy-12,12-dimethyl-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0²,⁷.0⁸,²⁵.0¹⁵,²³.0¹⁷,²¹]pentacosa-1(25),2,4,6-tetraene-16,22-dione)

3D SDF for NP0329806 ((9r,13r,14r,17s,23r,24s)-13,23,24-trihydroxy-5-methoxy-12,12-dimethyl-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0²,⁷.0⁸,²⁵.0¹⁵,²³.0¹⁷,²¹]pentacosa-1(25),2,4,6-tetraene-16,22-dione)

3D-SDF for NP0329806 ((9r,13r,14r,17s,23r,24s)-13,23,24-trihydroxy-5-methoxy-12,12-dimethyl-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0²,⁷.0⁸,²⁵.0¹⁵,²³.0¹⁷,²¹]pentacosa-1(25),2,4,6-tetraene-16,22-dione)

PDB for NP0329806 ((9r,13r,14r,17s,23r,24s)-13,23,24-trihydroxy-5-methoxy-12,12-dimethyl-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0²,⁷.0⁸,²⁵.0¹⁵,²³.0¹⁷,²¹]pentacosa-1(25),2,4,6-tetraene-16,22-dione)

3D PDB for NP0329806 ((9r,13r,14r,17s,23r,24s)-13,23,24-trihydroxy-5-methoxy-12,12-dimethyl-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0²,⁷.0⁸,²⁵.0¹⁵,²³.0¹⁷,²¹]pentacosa-1(25),2,4,6-tetraene-16,22-dione)

SMILES for NP0329806 ((9r,13r,14r,17s,23r,24s)-13,23,24-trihydroxy-5-methoxy-12,12-dimethyl-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0²,⁷.0⁸,²⁵.0¹⁵,²³.0¹⁷,²¹]pentacosa-1(25),2,4,6-tetraene-16,22-dione)

INCHI for NP0329806 ((9r,13r,14r,17s,23r,24s)-13,23,24-trihydroxy-5-methoxy-12,12-dimethyl-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0²,⁷.0⁸,²⁵.0¹⁵,²³.0¹⁷,²¹]pentacosa-1(25),2,4,6-tetraene-16,22-dione)

Structure for NP0329806 ((9r,13r,14r,17s,23r,24s)-13,23,24-trihydroxy-5-methoxy-12,12-dimethyl-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0²,⁷.0⁸,²⁵.0¹⁵,²³.0¹⁷,²¹]pentacosa-1(25),2,4,6-tetraene-16,22-dione)

3D Structure for NP0329806 ((9r,13r,14r,17s,23r,24s)-13,23,24-trihydroxy-5-methoxy-12,12-dimethyl-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0²,⁷.0⁸,²⁵.0¹⁵,²³.0¹⁷,²¹]pentacosa-1(25),2,4,6-tetraene-16,22-dione)