NP-MRD: Showing NP-Card for (+)-Aglain B (NP0069542)

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Record Information

Version

2.0

Created at

2022-04-28 14:54:18 UTC

Updated at

2022-04-28 14:54:18 UTC

NP-MRD ID

NP0069542

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Aglain B

Description

Aglain B belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. (+)-Aglain B is found in Aglaia argentea and Aglaia forbesii . Based on a literature review very few articles have been published on aglain B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282216542D          

 46 51  0  0  1  0            999 V2000
    3.7748    1.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1096    1.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652304282216542D          

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    0.2619    0.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614   -0.6768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2056   -0.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5918    0.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4213   -0.9681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1923   -1.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -2.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550   -2.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0962   -1.6107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9202   -1.5697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676   -2.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911   -2.9969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1916   -2.2219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6391   -2.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4631   -2.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5681   -1.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072    1.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7953    0.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154    0.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9473    1.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4592    2.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392    2.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5091    2.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3153    2.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7561    3.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3725    3.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4518    4.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926    3.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8133    4.6803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4298    5.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8392   -0.7246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043   -1.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300    1.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1951    1.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  1  0  0  0
 11 14  1  6  0  0  0
 10 15  1  1  0  0  0
 15 16  2  0  0  0  0
 15 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
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  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
 25 28  1  6  0  0  0
  9 29  1  6  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
  8 35  1  6  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
  3 43  1  0  0  0  0
 43 44  1  0  0  0  0
  1 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0069542

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)C(=O)N[C@@H]1CCCN1C(=O)[C@H]1[C@H](C2=CC=CC=C2)[C@]2(OC3=CC(OC)=CC(OC)=C3[C@]1(O)[C@H]2O)C1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H42N2O8/c1-6-21(2)32(39)37-28-13-10-18-38(28)33(40)31-29(22-11-8-7-9-12-22)36(23-14-16-24(43-3)17-15-23)34(41)35(31,42)30-26(45-5)19-25(44-4)20-27(30)46-36/h7-9,11-12,14-17,19-21,28-29,31,34,41-42H,6,10,13,18H2,1-5H3,(H,37,39)/t21-,28-,29-,31+,34+,35+,36+/m0/s1

> <INCHI_KEY>
KPCVKSYNYMIDEN-VXTBYKOMSA-N

> <FORMULA>
C36H42N2O8

> <MOLECULAR_WEIGHT>
630.738

> <EXACT_MASS>
630.29411632

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
67.37522652758197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(2S)-1-[(1S,9S,10R,11S,12R)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.0^{2,7}]dodeca-2,4,6-triene-11-carbonyl]pyrrolidin-2-yl]-2-methylbutanamide

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
3.601459197666665

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.62500651054322

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.94106340476368

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0262501604750782

> <JCHEM_POLAR_SURFACE_AREA>
126.79

> <JCHEM_REFRACTIVITY>
169.84649999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(2S)-1-[(1S,9S,10R,11S,12R)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.0^{2,7}]dodeca-2,4,6-triene-11-carbonyl]pyrrolidin-2-yl]-2-methylbutanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       7.046   2.329   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.878   0.798   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.468   0.178   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.227   1.089   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.395   2.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.805   3.240   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.303   3.706   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.773   3.529   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.957   2.223   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.470   0.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.925   0.266   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.941   1.754   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.489   1.241   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.101  -1.263   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.384  -0.321   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.105   0.074   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       0.786  -1.807   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.226  -2.355   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.149  -3.893   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.663  -4.296   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.180  -3.007   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -1.718  -2.930   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -2.553  -4.224   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.850  -5.594   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.091  -4.147   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.926  -5.441   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.464  -5.365   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.794  -2.777   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.573   2.392   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.485   1.150   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.015   1.318   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.635   2.728   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.724   3.970   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.193   3.801   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.950   4.831   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.588   4.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.411   6.071   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.695   7.435   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.843   7.496   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.666   6.195   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.518   8.736   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.802  10.100   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.300  -1.353   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.541  -2.264   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       8.456   2.948   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       9.698   2.037   0.000  0.00  0.00           C+0
CONECT    1    2    6   45                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   43                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   12   35                                             
CONECT    9    8   10   29                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10    4   12   14                                             
CONECT   12   11    8   13                                                  
CONECT   13   12                                                            
CONECT   14   11                                                            
CONECT   15   10   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   17   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25                                                            
CONECT   29    9   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35    8   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   38   42                                                       
CONECT   42   41                                                            
CONECT   43    3   44                                                       
CONECT   44   43                                                            
CONECT   45    1   46                                                       
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₂N₂O₈

Average Mass

630.7380 Da

Monoisotopic Mass

630.29412 Da

IUPAC Name

(2S)-N-[(2S)-1-[(1S,9S,10R,11S,12R)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.0^{2,7}]dodeca-2,4,6-triene-11-carbonyl]pyrrolidin-2-yl]-2-methylbutanamide

Traditional Name

(2S)-N-[(2S)-1-[(1S,9S,10R,11S,12R)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.0^{2,7}]dodeca-2,4,6-triene-11-carbonyl]pyrrolidin-2-yl]-2-methylbutanamide

CAS Registry Number

Not Available

SMILES

CC[C@H](C)C(=O)N[C@@H]1CCCN1C(=O)[C@H]1[C@H](C2=CC=CC=C2)[C@]2(OC3=CC(OC)=CC(OC)=C3[C@]1(O)[C@H]2O)C1=CC=C(OC)C=C1

InChI Identifier

InChI=1S/C36H42N2O8/c1-6-21(2)32(39)37-28-13-10-18-38(28)33(40)31-29(22-11-8-7-9-12-22)36(23-14-16-24(43-3)17-15-23)34(41)35(31,42)30-26(45-5)19-25(44-4)20-27(30)46-36/h7-9,11-12,14-17,19-21,28-29,31,34,41-42H,6,10,13,18H2,1-5H3,(H,37,39)/t21-,28-,29-,31+,34+,35+,36+/m0/s1

InChI Key

KPCVKSYNYMIDEN-VXTBYKOMSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Aglaia argentea	Plant	KNApSAcK
Aglaia forbesii	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

7-O-methylated flavonoids

Alternative Parents

Substituents

7-methoxyflavonoid-skeleton
5-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
Hydroxyflavonoid
4-hydroxyflavonoid
3-hydroxyflavonoid
Flavan
Stilbene
1-benzopyran
Benzopyran
Chromane
Phenoxy compound
Methoxybenzene
Phenol ether
N-acylpyrrolidine
Anisole
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Tertiary alcohol
Pyrrolidine
Cyclic alcohol
Secondary alcohol
Carboxamide group
1,2-diol
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Ether
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
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	4.6	ALOGPS
logP	3.6	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	11.94	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	126.79 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	169.85 m³·mol⁻¹	ChemAxon
Polarizability	67.38 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

C00027821

Chemspider ID

62783549

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131849771

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (+)-Aglain B (NP0069542)

MOL for NP0069542 ((+)-Aglain B)

3D MOL for NP0069542 ((+)-Aglain B)

3D SDF for NP0069542 ((+)-Aglain B)

3D-SDF for NP0069542 ((+)-Aglain B)

PDB for NP0069542 ((+)-Aglain B)

3D PDB for NP0069542 ((+)-Aglain B)

SMILES for NP0069542 ((+)-Aglain B)

INCHI for NP0069542 ((+)-Aglain B)

Structure for NP0069542 ((+)-Aglain B)

3D Structure for NP0069542 ((+)-Aglain B)