NP-MRD: Showing NP-Card for (2s)-n-[(2s)-1-[(1r,9r,10r,11s,12r)-1,12-dihydroxy-9-(3-hydroxy-4-methoxyphenyl)-3,5-dimethoxy-10-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-triene-11-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid (NP0262370)

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Record Information

Version

2.0

Created at

2022-09-08 05:08:01 UTC

Updated at

2022-09-08 05:08:01 UTC

NP-MRD ID

NP0262370

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-n-[(2s)-1-[(1r,9r,10r,11s,12r)-1,12-dihydroxy-9-(3-hydroxy-4-methoxyphenyl)-3,5-dimethoxy-10-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-triene-11-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid

Description

(2S)-N-[(2S)-1-[(1R,9R,10R,11S,12R)-1,12-dihydroxy-9-(3-hydroxy-4-methoxyphenyl)-3,5-dimethoxy-10-phenyl-8-oxatricyclo[7.2.1.0²,⁷]Dodeca-2,4,6-triene-11-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-Tiol. (2s)-n-[(2s)-1-[(1r,9r,10r,11s,12r)-1,12-dihydroxy-9-(3-hydroxy-4-methoxyphenyl)-3,5-dimethoxy-10-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-triene-11-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid is found in Aglaia odorata. Based on a literature review very few articles have been published on (2S)-N-[(2S)-1-[(1R,9R,10R,11S,12R)-1,12-dihydroxy-9-(3-hydroxy-4-methoxyphenyl)-3,5-dimethoxy-10-phenyl-8-oxatricyclo[7.2.1.0²,⁷]Dodeca-2,4,6-triene-11-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082207082D          

 47 52  0  0  1  0            999 V2000
   -3.8685    3.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439    4.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074    3.3005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9955    2.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7829    3.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949    4.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464    2.6285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5219    2.6565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0599    3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7329    3.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609    2.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0146    2.0059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428    1.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434    1.0142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298    0.6190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0430   -0.1545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.9436   -1.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4690   -0.8610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0172   -1.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8065   -1.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3991    1.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0718    2.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8037    0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133    0.8771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2208    1.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084   -0.0725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8327   -0.1062    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  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  4  0  0  0
  5  7  2  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
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 34 43  1  0  0  0  0
 43 44  1  0  0  0  0
 15 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 23 46  1  0  0  0  0
 46 47  1  1  0  0  0
M  END

     RDKit          3D

 89 94  0  0  0  0  0  0  0  0999 V2000
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   -1.4310   -1.2185   -2.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9240   -0.3653    0.5242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6419   -1.5429    0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 72  1  0
 26 73  1  0
 29 74  1  0
 29 75  1  0
 29 76  1  0
 31 77  1  0
 32 78  1  0
M  END


  Mrv1652309082207082D          

 47 52  0  0  1  0            999 V2000
   -3.8685    3.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439    4.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074    3.3005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9955    2.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7829    3.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949    4.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464    2.6285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5219    2.6565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0599    3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7329    3.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609    2.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0146    2.0059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428    1.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434    1.0142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298    0.6190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0430   -0.1545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7784   -0.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436   -1.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4211   -0.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0774    0.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2560    0.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690   -0.8610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0172   -1.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8065   -1.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2582   -2.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862   -2.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3379   -3.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1616   -3.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625   -2.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095   -3.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892   -2.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869   -0.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309   -0.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3036   -0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0536   -0.6059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7263   -0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2264    0.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764    0.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991    1.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0718    2.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8037    0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133    0.8771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2208    1.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084   -0.0725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8327   -0.1062    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  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  4  0  0  0
  5  7  2  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 13  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 24 32  1  0  0  0  0
 23 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  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  2  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  0  0  0  0
 15 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 23 46  1  0  0  0  0
 46 47  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0262370

> <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(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H42N2O9/c1-6-20(2)32(40)37-28-13-10-16-38(28)33(41)31-29(21-11-8-7-9-12-21)36(22-14-15-25(45-4)24(39)17-22)34(42)35(31,43)30-26(46-5)18-23(44-3)19-27(30)47-36/h7-9,11-12,14-15,17-20,28-29,31,34,39,42-43H,6,10,13,16H2,1-5H3,(H,37,40)/t20-,28-,29-,31+,34+,35-,36-/m0/s1

> <INCHI_KEY>
MYBXMIBRAOGBTC-WRTLPFIOSA-N

> <FORMULA>
C36H42N2O9

> <MOLECULAR_WEIGHT>
646.737

> <EXACT_MASS>
646.28903094

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
68.93200541033022

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
4.117498002999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.770471417493274

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.1645000888845605

> <JCHEM_PKA_STRONGEST_BASIC>
1.5094461130249228

> <JCHEM_POLAR_SURFACE_AREA>
150.51000000000002

> <JCHEM_REFRACTIVITY>
172.3491

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -7.221   7.416   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.682   7.468   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.867   6.161   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.592   4.802   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.328   6.213   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.604   7.572   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      -2.513   4.906   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.974   4.959   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.112   6.235   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.368   5.809   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.420   4.270   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -0.027   3.744   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -0.453   2.264   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.948   1.893   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.616   1.156   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.080  -0.288   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.453  -0.433   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.095  -1.833   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.628  -1.977   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.519  -0.721   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.878   0.679   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.345   0.823   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.875  -1.607   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.032  -2.896   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.505  -2.810   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.349  -4.099   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.654  -5.473   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.497  -6.762   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.035  -6.676   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.117  -5.559   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.578  -6.934   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.727  -4.270   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.402  -1.808   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.511  -0.739   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.911  -1.381   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.167  -0.489   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.567  -1.131   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.822  -0.240   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.023   1.044   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.623   1.686   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.478   3.219   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.734   4.110   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.367   0.794   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.078   1.637   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.279   3.164   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.882  -0.135   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.421  -0.198   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   44                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   16   24   33   46                                             
CONECT   24   23   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   24                                                       
CONECT   33   23   34                                                       
CONECT   34   33   35   43                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   34   44                                                  
CONECT   44   43   15   45   46                                             
CONECT   45   44                                                            
CONECT   46   44   23   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Value	Source
(2S)-N-[(2S)-1-[(1R,9R,10R,11S,12R)-1,12-Dihydroxy-9-(3-hydroxy-4-methoxyphenyl)-3,5-dimethoxy-10-phenyl-8-oxatricyclo[7.2.1.0,]dodeca-2,4,6-triene-11-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidate	Generator

Chemical Formula

C₃₆H₄₂N₂O₉

Average Mass

646.7370 Da

Monoisotopic Mass

646.28903 Da

IUPAC Name

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

Traditional Name

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(O)=C1

InChI Identifier

InChI=1S/C36H42N2O9/c1-6-20(2)32(40)37-28-13-10-16-38(28)33(41)31-29(21-11-8-7-9-12-21)36(22-14-15-25(45-4)24(39)17-22)34(42)35(31,43)30-26(46-5)18-23(44-3)19-27(30)47-36/h7-9,11-12,14-15,17-20,28-29,31,34,39,42-43H,6,10,13,16H2,1-5H3,(H,37,40)/t20-,28-,29-,31+,34+,35-,36-/m0/s1

InChI Key

MYBXMIBRAOGBTC-WRTLPFIOSA-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 odorata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-Tiol.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Catechins

Alternative Parents

Substituents

Catechin
7-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
5-methoxyflavonoid-skeleton
Hydroxyflavonoid
3'-hydroxyflavonoid
3-hydroxyflavonoid
4-hydroxyflavonoid
Stilbene
Methoxyphenol
Benzopyran
Chromane
1-benzopyran
Phenoxy compound
Methoxybenzene
Anisole
Phenol ether
N-acylpyrrolidine
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Tertiary alcohol
Pyrrolidine
Cyclic alcohol
1,2-diol
Carboxamide group
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Carboximidic acid derivative
Ether
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Alcohol
Organopnictogen 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	4.12	ChemAxon
pKa (Strongest Acidic)	5.16	ChemAxon
pKa (Strongest Basic)	1.51	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.51 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	172.35 m³·mol⁻¹	ChemAxon
Polarizability	68.93 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

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

162993401

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-n-[(2s)-1-[(1r,9r,10r,11s,12r)-1,12-dihydroxy-9-(3-hydroxy-4-methoxyphenyl)-3,5-dimethoxy-10-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-triene-11-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid (NP0262370)

MOL for NP0262370 ((2s)-n-[(2s)-1-[(1r,9r,10r,11s,12r)-1,12-dihydroxy-9-(3-hydroxy-4-methoxyphenyl)-3,5-dimethoxy-10-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-triene-11-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid)

3D MOL for NP0262370 ((2s)-n-[(2s)-1-[(1r,9r,10r,11s,12r)-1,12-dihydroxy-9-(3-hydroxy-4-methoxyphenyl)-3,5-dimethoxy-10-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-triene-11-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid)

3D SDF for NP0262370 ((2s)-n-[(2s)-1-[(1r,9r,10r,11s,12r)-1,12-dihydroxy-9-(3-hydroxy-4-methoxyphenyl)-3,5-dimethoxy-10-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-triene-11-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid)

3D-SDF for NP0262370 ((2s)-n-[(2s)-1-[(1r,9r,10r,11s,12r)-1,12-dihydroxy-9-(3-hydroxy-4-methoxyphenyl)-3,5-dimethoxy-10-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-triene-11-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid)

PDB for NP0262370 ((2s)-n-[(2s)-1-[(1r,9r,10r,11s,12r)-1,12-dihydroxy-9-(3-hydroxy-4-methoxyphenyl)-3,5-dimethoxy-10-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-triene-11-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid)

3D PDB for NP0262370 ((2s)-n-[(2s)-1-[(1r,9r,10r,11s,12r)-1,12-dihydroxy-9-(3-hydroxy-4-methoxyphenyl)-3,5-dimethoxy-10-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-triene-11-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid)

SMILES for NP0262370 ((2s)-n-[(2s)-1-[(1r,9r,10r,11s,12r)-1,12-dihydroxy-9-(3-hydroxy-4-methoxyphenyl)-3,5-dimethoxy-10-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-triene-11-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid)

INCHI for NP0262370 ((2s)-n-[(2s)-1-[(1r,9r,10r,11s,12r)-1,12-dihydroxy-9-(3-hydroxy-4-methoxyphenyl)-3,5-dimethoxy-10-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-triene-11-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid)

Structure for NP0262370 ((2s)-n-[(2s)-1-[(1r,9r,10r,11s,12r)-1,12-dihydroxy-9-(3-hydroxy-4-methoxyphenyl)-3,5-dimethoxy-10-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-triene-11-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid)

3D Structure for NP0262370 ((2s)-n-[(2s)-1-[(1r,9r,10r,11s,12r)-1,12-dihydroxy-9-(3-hydroxy-4-methoxyphenyl)-3,5-dimethoxy-10-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-triene-11-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid)