NP-MRD: Showing NP-Card for n-{5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-2-(dimethylamino)-3-methylpentanimidic acid (NP0321338)

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Record Information

Version

2.0

Created at

2022-09-11 23:29:42 UTC

Updated at

2022-09-11 23:29:42 UTC

NP-MRD ID

NP0321338

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-2-(dimethylamino)-3-methylpentanimidic acid

Description

N-{5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]Hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-2-(dimethylamino)-3-methylpentanimidic acid belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. n-{5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-2-(dimethylamino)-3-methylpentanimidic acid is found in Berchemia discolor. N-{5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]Hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-2-(dimethylamino)-3-methylpentanimidic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251515322D          

 43 46  0  0  0  0            999 V2000
    0.2122   -4.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614   -4.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6341   -3.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7569   -4.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812   -5.6883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792   -6.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026   -6.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5270   -4.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2851   -3.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4385   -4.4149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -5.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5188   -5.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036   -5.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9811   -6.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7819   -7.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3364   -7.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7066   -8.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8931   -8.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4773   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004251515322D          

 43 46  0  0  0  0            999 V2000
    0.2122   -4.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7676   -6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9811   -6.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7819   -7.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3364   -7.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7066   -8.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8931   -8.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0647   -8.6140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4773   -7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6853   -8.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641   -7.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4347   -6.3304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9380   -5.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3183   -4.9988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3781   -7.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6412   -6.4388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432   -7.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718   -8.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0757   -9.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2509   -9.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8223   -8.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184   -7.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -7.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3556   -6.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6639   -4.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331   -3.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1783   -3.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9542   -2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5849   -3.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4398   -4.1651    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 18  1  4  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  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  2  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 18 36  1  0  0  0  0
 36 37  2  0  0  0  0
 15 37  1  0  0  0  0
 13 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
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0321338

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(N(C)C)C(=O)NC1C(OC2=CC=C(C=C2)C=CNC(=O)C(NC1=O)C(O)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H40N4O5/c1-5-22(2)29(38(3)4)34(42)37-28-31(25-14-10-7-11-15-25)43-26-18-16-23(17-19-26)20-21-35-32(40)27(36-33(28)41)30(39)24-12-8-6-9-13-24/h6-22,27-31,39H,5H2,1-4H3,(H,35,40)(H,36,41)(H,37,42)

> <INCHI_KEY>
YIPFOKPCRZLMAH-UHFFFAOYSA-N

> <FORMULA>
C34H40N4O5

> <MOLECULAR_WEIGHT>
584.717

> <EXACT_MASS>
584.299870404

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
62.43055674318811

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(dimethylamino)-N-{7-[hydroxy(phenyl)methyl]-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl}-3-methylpentanamide

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
3.8560559716666667

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.109732291086921

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.86233477687641

> <JCHEM_PKA_STRONGEST_BASIC>
8.054119238691039

> <JCHEM_POLAR_SURFACE_AREA>
120.00000000000001

> <JCHEM_REFRACTIVITY>
164.7924999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(dimethylamino)-N-{7-[hydroxy(phenyl)methyl]-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl}-3-methylpentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       0.396  -8.590   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.981  -8.241   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.592  -8.067   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.050  -6.538   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.146  -8.934   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       5.938 -10.618   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       7.428 -11.663   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.672 -11.891   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.584  -7.695   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.132  -6.046   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       8.285  -8.241   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       8.733  -9.865   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.302  -9.814   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.767 -10.409   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.633 -11.778   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.165 -12.297   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.793 -13.788   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.828 -14.923   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.652 -16.034   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.134 -16.549   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       7.587 -16.079   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       6.491 -14.886   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.013 -15.025   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.093 -13.339   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       6.411 -11.817   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       7.351 -10.580   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.194  -9.331   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.439 -13.214   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.064 -12.019   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.814 -14.725   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.614 -16.041   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.875 -17.391   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.335 -17.426   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.535 -16.111   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.274 -14.760   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.305 -14.399   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.730 -12.911   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.573  -8.298   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.395  -7.306   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.666  -5.790   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.114  -5.266   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.292  -6.259   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.021  -7.775   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   26                                                  
CONECT   13   12   14   38                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   37                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   36                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   12   27                                                  
CONECT   27   26                                                            
CONECT   28   24   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   18   37                                                       
CONECT   37   36   15                                                       
CONECT   38   13   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   38                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Value	Source
N-{5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-2-(dimethylamino)-3-methylpentanimidate	Generator

Chemical Formula

C₃₄H₄₀N₄O₅

Average Mass

584.7170 Da

Monoisotopic Mass

584.29987 Da

IUPAC Name

2-(dimethylamino)-N-{7-[hydroxy(phenyl)methyl]-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl}-3-methylpentanamide

Traditional Name

2-(dimethylamino)-N-{7-[hydroxy(phenyl)methyl]-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl}-3-methylpentanamide

CAS Registry Number

Not Available

SMILES

CCC(C)C(N(C)C)C(=O)NC1C(OC2=CC=C(C=C2)C=CNC(=O)C(NC1=O)C(O)C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C34H40N4O5/c1-5-22(2)29(38(3)4)34(42)37-28-31(25-14-10-7-11-15-25)43-26-18-16-23(17-19-26)20-21-35-32(40)27(36-33(28)41)30(39)24-12-8-6-9-13-24/h6-22,27-31,39H,5H2,1-4H3,(H,35,40)(H,36,41)(H,37,42)

InChI Key

YIPFOKPCRZLMAH-UHFFFAOYSA-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
Berchemia discolor	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Bicyclic monoterpenoid
Tertiary alcohol
Cyclic alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.61	ALOGPS
logP	3.86	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	10.86	ChemAxon
pKa (Strongest Basic)	8.05	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	120 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	164.79 m³·mol⁻¹	ChemAxon
Polarizability	62.43 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-2-(dimethylamino)-3-methylpentanimidic acid (NP0321338)

MOL for NP0321338 (n-{5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-2-(dimethylamino)-3-methylpentanimidic acid)

3D MOL for NP0321338 (n-{5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-2-(dimethylamino)-3-methylpentanimidic acid)

3D SDF for NP0321338 (n-{5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-2-(dimethylamino)-3-methylpentanimidic acid)

3D-SDF for NP0321338 (n-{5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-2-(dimethylamino)-3-methylpentanimidic acid)

PDB for NP0321338 (n-{5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-2-(dimethylamino)-3-methylpentanimidic acid)

3D PDB for NP0321338 (n-{5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-2-(dimethylamino)-3-methylpentanimidic acid)

SMILES for NP0321338 (n-{5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-2-(dimethylamino)-3-methylpentanimidic acid)

INCHI for NP0321338 (n-{5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-2-(dimethylamino)-3-methylpentanimidic acid)

Structure for NP0321338 (n-{5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-2-(dimethylamino)-3-methylpentanimidic acid)

3D Structure for NP0321338 (n-{5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl}-2-(dimethylamino)-3-methylpentanimidic acid)