NP-MRD: Showing NP-Card for n-{1-[1,15-dihydroxy-3-methoxy-12-(4-methoxyphenyl)-14-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2,4(8),9-triene-13-carbonyl]pyrrolidin-2-yl}-3-methylbutanimidic acid (NP0211665)

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Record Information

Version

2.0

Created at

2022-09-05 10:02:39 UTC

Updated at

2022-09-05 10:02:39 UTC

NP-MRD ID

NP0211665

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{1-[1,15-dihydroxy-3-methoxy-12-(4-methoxyphenyl)-14-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2,4(8),9-triene-13-carbonyl]pyrrolidin-2-yl}-3-methylbutanimidic acid

Description

N-{1-[1,15-dihydroxy-3-methoxy-12-(4-methoxyphenyl)-14-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]Pentadeca-2,4(8),9-triene-13-carbonyl]pyrrolidin-2-yl}-3-methylbutanimidic acid belongs to the class of organic compounds known as 5-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C5 atom of the flavonoid backbone. n-{1-[1,15-dihydroxy-3-methoxy-12-(4-methoxyphenyl)-14-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2,4(8),9-triene-13-carbonyl]pyrrolidin-2-yl}-3-methylbutanimidic acid is found in Aglaia edulis. N-{1-[1,15-dihydroxy-3-methoxy-12-(4-methoxyphenyl)-14-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]Pentadeca-2,4(8),9-triene-13-carbonyl]pyrrolidin-2-yl}-3-methylbutanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004181502182D          

 47 53  0  0  0  0            999 V2000
   -1.1332   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8681   -0.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2978   -1.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792   -2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303   -0.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2438   -0.1446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    0.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5953    0.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2852    0.4865    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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 42 47  1  0  0  0  0
M  END

     RDKit          3D

 87 93  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004181502182D          

 47 53  0  0  0  0            999 V2000
   -1.1332   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4776   -2.6994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007   -2.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3451   -1.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8681   -0.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2978   -1.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792   -2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303   -0.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2438   -0.1446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    0.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5953    0.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2852    0.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0830    0.2765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5293    0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074    1.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385    1.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018    1.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550    2.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    2.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    1.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2764    2.5196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9986    0.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8211    0.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3461    1.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0308    0.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7670    0.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193    1.6149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478    0.3391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2152   -0.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487   -0.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346   -0.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1632    0.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5409    1.1980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7427    1.9711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8113    0.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6354    0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0817   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0131    1.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040    2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0115    1.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5617    2.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043    3.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968    3.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534    2.8760    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  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
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  2  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
 18 21  2  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
  9 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 26 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0211665

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C12OC3=CC4=C(OCO4)C(OC)=C3C(O)(C1O)C(C2C(=O)N1CCCC1NC(=O)CC(C)C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H40N2O9/c1-20(2)17-27(39)37-26-11-8-16-38(26)33(40)30-28(21-9-6-5-7-10-21)35(42)29-24(18-25-31(32(29)44-4)46-19-45-25)47-36(30,34(35)41)22-12-14-23(43-3)15-13-22/h5-7,9-10,12-15,18,20,26,28,30,34,41-42H,8,11,16-17,19H2,1-4H3,(H,37,39)

> <INCHI_KEY>
OGUVNAOFGVQDDN-UHFFFAOYSA-N

> <FORMULA>
C36H40N2O9

> <MOLECULAR_WEIGHT>
644.721

> <EXACT_MASS>
644.273380876

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
68.04406105631382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{1-[1,15-dihydroxy-3-methoxy-12-(4-methoxyphenyl)-14-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2,4(8),9-triene-13-carbonyl]pyrrolidin-2-yl}-3-methylbutanamide

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.1263967490000004

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.492502506143218

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.90108792707772

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1928921237427663

> <JCHEM_POLAR_SURFACE_AREA>
136.02

> <JCHEM_REFRACTIVITY>
169.12429999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{1-[1,15-dihydroxy-3-methoxy-12-(4-methoxyphenyl)-14-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2,4(8),9-triene-13-carbonyl]pyrrolidin-2-yl}-3-methylbutanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0      -2.115  -6.438   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.758  -5.039   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.868  -3.782   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.511  -2.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.620  -1.127   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.087  -1.269   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.556  -2.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.335  -3.925   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.803  -0.013   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.322  -0.270   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.469   0.757   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.845   0.064   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.132   0.908   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.622   0.516   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.455   1.811   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.480   3.004   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.045   2.446   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.670   3.139   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.583   4.676   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.871   5.521   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.382   2.295   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.126   3.185   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.383   4.703   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.864   1.421   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.399   1.301   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.646   2.758   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.058   1.335   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.432   1.727   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.276   3.015   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0      -2.516   0.633   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      -2.268  -0.887   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.637  -1.592   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.731  -0.508   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.038   0.867   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      -4.743   2.236   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      -6.281   2.310   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.986   3.679   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -7.114   1.015   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.653   1.089   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.486  -0.206   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.358   2.458   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.381   3.905   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.888   3.590   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.915   4.738   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.435   6.201   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.927   6.516   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.100   5.368   0.000  0.00  0.00           C+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    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   24   27                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   21                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13   18                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   11   22                                                  
CONECT   22   21   23   24   26                                             
CONECT   23   22                                                            
CONECT   24   22    9   25                                                  
CONECT   25   24                                                            
CONECT   26   22   27   42                                                  
CONECT   27   26    9   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   30   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   26   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   42                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  106    0
END

View in JSmol

Synonyms

Value	Source
N-{1-[1,15-dihydroxy-3-methoxy-12-(4-methoxyphenyl)-14-phenyl-5,7,11-trioxatetracyclo[10.2.1.0,.0,]pentadeca-2,4(8),9-triene-13-carbonyl]pyrrolidin-2-yl}-3-methylbutanimidate	Generator
N-{1-[1,15-dihydroxy-3-methoxy-12-(4-methoxyphenyl)-14-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2,4(8),9-triene-13-carbonyl]pyrrolidin-2-yl}-3-methylbutanimidate	Generator

Chemical Formula

C₃₆H₄₀N₂O₉

Average Mass

644.7210 Da

Monoisotopic Mass

644.27338 Da

IUPAC Name

N-{1-[1,15-dihydroxy-3-methoxy-12-(4-methoxyphenyl)-14-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2,4(8),9-triene-13-carbonyl]pyrrolidin-2-yl}-3-methylbutanamide

Traditional Name

N-{1-[1,15-dihydroxy-3-methoxy-12-(4-methoxyphenyl)-14-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2,4(8),9-triene-13-carbonyl]pyrrolidin-2-yl}-3-methylbutanamide

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C12OC3=CC4=C(OCO4)C(OC)=C3C(O)(C1O)C(C2C(=O)N1CCCC1NC(=O)CC(C)C)C1=CC=CC=C1

InChI Identifier

InChI=1S/C36H40N2O9/c1-20(2)17-27(39)37-26-11-8-16-38(26)33(40)30-28(21-9-6-5-7-10-21)35(42)29-24(18-25-31(32(29)44-4)46-19-45-25)47-36(30,34(35)41)22-12-14-23(43-3)15-13-22/h5-7,9-10,12-15,18,20,26,28,30,34,41-42H,8,11,16-17,19H2,1-4H3,(H,37,39)

InChI Key

OGUVNAOFGVQDDN-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
Aglaia edulis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 5-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C5 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

5-O-methylated flavonoids

Alternative Parents

Substituents

4p-methoxyflavonoid-skeleton
5-methoxyflavonoid-skeleton
3-hydroxyflavonoid
4-hydroxyflavonoid
Hydroxyflavonoid
Flavan
Chromane
Benzopyran
1-benzopyran
Benzodioxole
Phenoxy compound
Methoxybenzene
Anisole
Phenol ether
N-acylpyrrolidine
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Tertiary alcohol
Pyrrolidine
Cyclic alcohol
Secondary alcohol
1,2-diol
Carboxamide group
Azacycle
Oxacycle
Ether
Acetal
Propargyl-type 1,3-dipolar organic compound
Organoheterocyclic compound
Carboximidic acid
Carboximidic acid derivative
Organic 1,3-dipolar compound
Carboxylic acid derivative
Organooxygen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Organopnictogen compound
Organic oxygen compound
Organonitrogen 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	3.82	ALOGPS
logP	3.13	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	11.9	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	136.02 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	169.12 m³·mol⁻¹	ChemAxon
Polarizability	68.04 Å³	ChemAxon
Number of Rings	7	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-{1-[1,15-dihydroxy-3-methoxy-12-(4-methoxyphenyl)-14-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2,4(8),9-triene-13-carbonyl]pyrrolidin-2-yl}-3-methylbutanimidic acid (NP0211665)

MOL for NP0211665 (n-{1-[1,15-dihydroxy-3-methoxy-12-(4-methoxyphenyl)-14-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2,4(8),9-triene-13-carbonyl]pyrrolidin-2-yl}-3-methylbutanimidic acid)

3D MOL for NP0211665 (n-{1-[1,15-dihydroxy-3-methoxy-12-(4-methoxyphenyl)-14-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2,4(8),9-triene-13-carbonyl]pyrrolidin-2-yl}-3-methylbutanimidic acid)

3D SDF for NP0211665 (n-{1-[1,15-dihydroxy-3-methoxy-12-(4-methoxyphenyl)-14-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2,4(8),9-triene-13-carbonyl]pyrrolidin-2-yl}-3-methylbutanimidic acid)

3D-SDF for NP0211665 (n-{1-[1,15-dihydroxy-3-methoxy-12-(4-methoxyphenyl)-14-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2,4(8),9-triene-13-carbonyl]pyrrolidin-2-yl}-3-methylbutanimidic acid)

PDB for NP0211665 (n-{1-[1,15-dihydroxy-3-methoxy-12-(4-methoxyphenyl)-14-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2,4(8),9-triene-13-carbonyl]pyrrolidin-2-yl}-3-methylbutanimidic acid)

3D PDB for NP0211665 (n-{1-[1,15-dihydroxy-3-methoxy-12-(4-methoxyphenyl)-14-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2,4(8),9-triene-13-carbonyl]pyrrolidin-2-yl}-3-methylbutanimidic acid)

SMILES for NP0211665 (n-{1-[1,15-dihydroxy-3-methoxy-12-(4-methoxyphenyl)-14-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2,4(8),9-triene-13-carbonyl]pyrrolidin-2-yl}-3-methylbutanimidic acid)

INCHI for NP0211665 (n-{1-[1,15-dihydroxy-3-methoxy-12-(4-methoxyphenyl)-14-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2,4(8),9-triene-13-carbonyl]pyrrolidin-2-yl}-3-methylbutanimidic acid)

Structure for NP0211665 (n-{1-[1,15-dihydroxy-3-methoxy-12-(4-methoxyphenyl)-14-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2,4(8),9-triene-13-carbonyl]pyrrolidin-2-yl}-3-methylbutanimidic acid)

3D Structure for NP0211665 (n-{1-[1,15-dihydroxy-3-methoxy-12-(4-methoxyphenyl)-14-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2,4(8),9-triene-13-carbonyl]pyrrolidin-2-yl}-3-methylbutanimidic acid)