NP-MRD: Showing NP-Card for 1-[(13z)-10-benzyl-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-2-(dimethylamino)-3-(1h-indol-2-yl)propan-1-one (NP0285971)

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Record Information

Version

1.0

Created at

2022-09-09 14:21:48 UTC

Updated at

2022-09-09 14:21:48 UTC

NP-MRD ID

NP0285971

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[(13z)-10-benzyl-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-2-(dimethylamino)-3-(1h-indol-2-yl)propan-1-one

Description

Rugosanine B belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. 1-[(13z)-10-benzyl-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-2-(dimethylamino)-3-(1h-indol-2-yl)propan-1-one is found in Ziziphus rugosa. It was first documented in 2022 (PMID: 36113964). Based on a literature review a significant number of articles have been published on Rugosanine B (PMID: 36113925) (PMID: 36113898) (PMID: 36113940) (PMID: 36113829).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092216212D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309092216212D          

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   -6.3811    0.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2061    0.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6186    1.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2061    1.8664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6186    2.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4436    2.5809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2061    3.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6341    4.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2372    4.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6651    5.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2682    6.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4434    6.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0155    5.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4124    4.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3042    3.3346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6911    3.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7774    4.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9766    3.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1482    2.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4337    2.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8206    2.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1562    3.5604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7437    4.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1562    4.9893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9187    4.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5062    4.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6812    4.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1962    5.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116    5.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3029    5.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0173    5.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0173    4.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3029    4.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116    4.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1962    4.3219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5062    3.5604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6812    3.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9187    2.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7311    1.8664    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
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 22 14  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 34 42  1  0  0  0  0
 32 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 26 46  1  0  0  0  0
  6 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0285971

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C2OC3CCN(C3C(O)=NC(CC3=CC=CC=C3)C(O)=N\C=C/C1=C2)C(=O)C(CC1=CC2=CC=CC=C2N1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C36H39N5O5/c1-40(2)30(22-26-20-24-11-7-8-12-28(24)38-26)36(44)41-18-16-32-33(41)35(43)39-29(19-23-9-5-4-6-10-23)34(42)37-17-15-25-21-27(46-32)13-14-31(25)45-3/h4-15,17,20-21,29-30,32-33,38H,16,18-19,22H2,1-3H3,(H,37,42)(H,39,43)/b17-15-

> <INCHI_KEY>
WEFMVTTVBXAYDD-ICFOKQHNSA-N

> <FORMULA>
C36H39N5O5

> <MOLECULAR_WEIGHT>
621.738

> <EXACT_MASS>
621.295119376

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
65.1174105193815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(13Z)-10-benzyl-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0^{3,7}]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-2-(dimethylamino)-3-(1H-indol-2-yl)propan-1-one

> <JCHEM_LOGP>
-0.5484579658981105

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
-4.860399650086905

> <JCHEM_PKA_STRONGEST_ACIDIC>
-7.774736497188916

> <JCHEM_PKA_STRONGEST_BASIC>
14.955431201762034

> <JCHEM_POLAR_SURFACE_AREA>
122.97999999999999

> <JCHEM_REFRACTIVITY>
176.36889999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-[(13Z)-10-benzyl-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0^{3,7}]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-2-(dimethylamino)-3-(1H-indol-2-yl)propan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0     -13.451  -1.851   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -11.911  -1.851   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -11.141  -0.517   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.601  -0.517   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.831   0.817   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.601   2.150   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.141   2.150   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -11.911   0.817   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.451   0.817   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.221   2.150   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0     -13.451   3.484   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0     -14.221   4.818   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -15.761   4.818   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0     -13.451   6.151   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -14.250   7.468   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -13.509   8.818   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -14.308  10.135   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -13.567  11.485   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.028  11.518   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -11.229  10.202   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.970   8.852   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0     -11.768   6.225   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0     -10.623   7.255   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -10.784   8.787   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -9.290   6.485   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.610   4.979   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.276   4.209   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.132   5.239   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      -7.758   6.646   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      -6.988   7.980   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -7.758   9.313   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.448   7.980   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.678   9.313   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.138   9.313   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.233  10.559   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.768  10.083   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.565  10.853   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.899  10.083   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.899   8.543   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.565   7.773   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.768   8.543   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      -2.233   8.067   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      -4.678   6.646   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      -3.138   6.646   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.448   5.312   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -8.831   3.484   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   46                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   14   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   29                                                  
CONECT   26   25   27   46                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   25   30                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   43                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36   42                                                  
CONECT   42   41   34                                                       
CONECT   43   32   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   26    6                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₉N₅O₅

Average Mass

621.7380 Da

Monoisotopic Mass

621.29512 Da

IUPAC Name

1-[(13Z)-10-benzyl-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0^{3,7}]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-2-(dimethylamino)-3-(1H-indol-2-yl)propan-1-one

Traditional Name

1-[(13Z)-10-benzyl-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0^{3,7}]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-2-(dimethylamino)-3-(1H-indol-2-yl)propan-1-one

CAS Registry Number

Not Available

SMILES

COC1=CC=C2OC3CCN(C3C(O)=NC(CC3=CC=CC=C3)C(O)=N\C=C/C1=C2)C(=O)C(CC1=CC2=CC=CC=C2N1)N(C)C

InChI Identifier

InChI=1S/C36H39N5O5/c1-40(2)30(22-26-20-24-11-7-8-12-28(24)38-26)36(44)41-18-16-32-33(41)35(43)39-29(19-23-9-5-4-6-10-23)34(42)37-17-15-25-21-27(46-32)13-14-31(25)45-3/h4-15,17,20-21,29-30,32-33,38H,16,18-19,22H2,1-3H3,(H,37,42)(H,39,43)/b17-15-

InChI Key

WEFMVTTVBXAYDD-ICFOKQHNSA-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

Species Name	Source	Reference
Zizyphus rugosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
Indole
Indole or derivatives
Anisole
N-acylpyrrolidine
Phenol ether
Alkyl aryl ether
Aralkylamine
Benzenoid
Monocyclic benzene moiety
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Pyrrolidine
Tertiary carboxylic acid amide
Tertiary amine
Amino acid or derivatives
Secondary carboxylic acid amide
Tertiary aliphatic amine
Carboxamide group
Lactam
Organoheterocyclic compound
Azacycle
Oxacycle
Ether
Organopnictogen compound
Organooxygen compound
Carbonyl group
Organonitrogen compound
Organic oxygen compound
Amine
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
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	-0.55	ChemAxon
pKa (Strongest Acidic)	-7.8	ChemAxon
pKa (Strongest Basic)	14.96	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	122.98 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	176.37 m³·mol⁻¹	ChemAxon
Polarizability	65.12 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	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00028950

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

102151885

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Moosavi A, Kanekar S: Congenital Malformations of Cerebellum. Clin Perinatol. 2022 Sep;49(3):603-621. doi: 10.1016/j.clp.2022.04.003. Epub 2022 Aug 20. [PubMed:36113925 ]
Rashid S, Suero-Abreu GA, Tysarowski M, Um HB, Shah K, Zhang Y, Douglas A, Matassa D: Increasing statin prescription rates to prevent cardiovascular disease among high-risk populations: a quality improvement intervention centred on a novel interactive tool. BMJ Open Qual. 2022 Sep;11(3). pii: bmjoq-2022-001947. doi: 10.1136/bmjoq-2022-001947. [PubMed:36113898 ]
Martel-Pelletier J, Pelletier JP: Is there a mitochondrial DNA haplogroup connection between osteoarthritis and elite athletes? A narrative review. RMD Open. 2022 Sep;8(2). pii: rmdopen-2022-002602. doi: 10.1136/rmdopen-2022-002602. [PubMed:36113964 ]
Januario EM, Valdivia LJ, Schmitt Junior AA, de Almeida Claudino FC, Brenner AM, Sica da Rocha N: Protective factors against depressive symptoms among Brazilian healthcare workers during the initial stages of the COVID-19 pandemic: a cross-sectional study. BMJ Open. 2022 Sep 16;12(9):e056326. doi: 10.1136/bmjopen-2021-056326. [PubMed:36113940 ]
Zagorski K, Pandey K, Rajaiah R, Olwenyi OA, Bade AN, Acharya A, Johnston M, Filliaux S, Lyubchenko YL, Byrareddy SN: Modular nanoarray vaccine for SARS-CoV-2. Nanomedicine. 2022 Sep 13;46:102604. doi: 10.1016/j.nano.2022.102604. [PubMed:36113829 ]
LOTUS database [Link]

Showing NP-Card for 1-[(13z)-10-benzyl-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-2-(dimethylamino)-3-(1h-indol-2-yl)propan-1-one (NP0285971)

MOL for NP0285971 (1-[(13z)-10-benzyl-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-2-(dimethylamino)-3-(1h-indol-2-yl)propan-1-one)

3D MOL for NP0285971 (1-[(13z)-10-benzyl-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-2-(dimethylamino)-3-(1h-indol-2-yl)propan-1-one)

3D SDF for NP0285971 (1-[(13z)-10-benzyl-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-2-(dimethylamino)-3-(1h-indol-2-yl)propan-1-one)

3D-SDF for NP0285971 (1-[(13z)-10-benzyl-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-2-(dimethylamino)-3-(1h-indol-2-yl)propan-1-one)

PDB for NP0285971 (1-[(13z)-10-benzyl-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-2-(dimethylamino)-3-(1h-indol-2-yl)propan-1-one)

3D PDB for NP0285971 (1-[(13z)-10-benzyl-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-2-(dimethylamino)-3-(1h-indol-2-yl)propan-1-one)

SMILES for NP0285971 (1-[(13z)-10-benzyl-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-2-(dimethylamino)-3-(1h-indol-2-yl)propan-1-one)

INCHI for NP0285971 (1-[(13z)-10-benzyl-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-2-(dimethylamino)-3-(1h-indol-2-yl)propan-1-one)

Structure for NP0285971 (1-[(13z)-10-benzyl-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-2-(dimethylamino)-3-(1h-indol-2-yl)propan-1-one)

3D Structure for NP0285971 (1-[(13z)-10-benzyl-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-2-(dimethylamino)-3-(1h-indol-2-yl)propan-1-one)