NP-MRD: Showing NP-Card for (2r)-n-[(2s)-1-[(1r,9r,10r,11s,12s)-12-(acetyloxy)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-triene-10-carbonyl]pyrrolidin-2-yl]-2-hydroxy-2-methylbutanimidic acid (NP0319094)

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Record Information

Version

2.0

Created at

2022-09-11 19:57:03 UTC

Updated at

2022-09-11 19:57:03 UTC

NP-MRD ID

NP0319094

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Aglaxiflorin C 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. (2r)-n-[(2s)-1-[(1r,9r,10r,11s,12s)-12-(acetyloxy)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-triene-10-carbonyl]pyrrolidin-2-yl]-2-hydroxy-2-methylbutanimidic acid is found in Aglaia laxiflora. Based on a literature review very few articles have been published on Aglaxiflorin C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112221572D          

 50 55  0  0  1  0            999 V2000
   -5.4469    2.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9257    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1113    1.7704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9796    0.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2430    2.5848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2968    1.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037    2.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7756    1.2626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032    1.4037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9076    2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0109    2.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5225    1.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1172    1.1530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8674    0.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7514    0.1629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441    0.3203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3272   -0.4546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2480   -1.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236   -1.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989   -2.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3986   -2.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6231   -1.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478   -0.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1096   -0.7163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3448   -1.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4725   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444   -1.5791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729   -2.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3052    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1834    0.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7990    1.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8721    3.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2571    3.9280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2784    1.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3548    2.4769    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  6  0  0  0
  3  5  1  6  0  0  0
  3  6  1  0  0  0  0
  6  7  1  4  0  0  0
  6  8  2  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 16 14  1  1  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
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 24 25  1  1  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 34 35  2  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 16 37  1  0  0  0  0
 37 38  1  1  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  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  2  0  0  0  0
 38 45  1  0  0  0  0
 37 46  1  0  0  0  0
 24 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
M  END

     RDKit          3D

 94 99  0  0  0  0  0  0  0  0999 V2000
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    6.1545    1.7891   -0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1199   -1.8603   -2.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018   -2.9624   -1.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6516   -4.1787   -2.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6166   -4.3133   -3.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8359   -3.2081   -4.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809   -2.0117   -3.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466   -0.3208   -1.3155 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.1633   -1.1445   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8212   -2.3540   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1846   -2.8214   -1.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 62  1  0
 10 63  1  0
 11 64  1  0
 11 65  1  0
 12 66  1  0
 12 67  1  0
 16 68  1  1
 17 69  1  6
 19 70  1  0
 20 71  1  0
 21 72  1  0
 22 73  1  0
 23 74  1  0
 25 75  1  0
 46 91  1  1
 49 92  1  0
 49 93  1  0
 49 94  1  0
 34 83  1  0
 33 80  1  0
 33 81  1  0
 33 82  1  0
 30 79  1  0
 29 76  1  0
 29 77  1  0
 29 78  1  0
 39 84  1  0
 40 85  1  0
 43 86  1  0
 43 87  1  0
 43 88  1  0
 44 89  1  0
 45 90  1  0
M  END


  Mrv1652309112221572D          

 50 55  0  0  1  0            999 V2000
   -5.4469    2.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9257    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1113    1.7704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9796    0.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2430    2.5848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2968    1.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037    2.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7756    1.2626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032    1.4037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9076    2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0109    2.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5225    1.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1172    1.1530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8674    0.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7514    0.1629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441    0.3203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3272   -0.4546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2480   -1.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236   -1.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989   -2.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3986   -2.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6231   -1.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478   -0.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1096   -0.7163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3448   -1.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4725   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444   -1.5791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729   -2.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3052    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1834    0.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9587    0.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6347    0.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1099    0.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2918    1.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4734    1.0248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0249    1.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7990    1.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475    2.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721    3.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2571    3.9280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0507    4.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0482    3.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4003    2.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0091    0.2338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6902    0.8276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2509    1.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2784    1.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3548    2.4769    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  6  0  0  0
  3  5  1  6  0  0  0
  3  6  1  0  0  0  0
  6  7  1  4  0  0  0
  6  8  2  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 14  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 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  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 16 37  1  0  0  0  0
 37 38  1  1  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  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  2  0  0  0  0
 38 45  1  0  0  0  0
 37 46  1  0  0  0  0
 24 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0319094

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@](C)(O)C(O)=N[C@@H]1CCCN1C(=O)[C@@H]1[C@@H](C2=CC=CC=C2)[C@]2(O)[C@H](OC(C)=O)[C@]1(OC1=CC(OC)=CC(OC)=C21)C1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H44N2O10/c1-7-36(3,44)35(43)39-29-14-11-19-40(29)33(42)32-30(23-12-9-8-10-13-23)37(45)31-27(48-6)20-26(47-5)21-28(31)50-38(32,34(37)49-22(2)41)24-15-17-25(46-4)18-16-24/h8-10,12-13,15-18,20-21,29-30,32,34,44-45H,7,11,14,19H2,1-6H3,(H,39,43)/t29-,30+,32-,34-,36+,37+,38-/m0/s1

> <INCHI_KEY>
RYEBRWASMXDOFK-RQUBQOHMSA-N

> <FORMULA>
C38H44N2O10

> <MOLECULAR_WEIGHT>
688.774

> <EXACT_MASS>
688.299595625

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
71.76782937886328

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
3.8809024219999992

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.338122555149944

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.364595613163416

> <JCHEM_PKA_STRONGEST_BASIC>
0.6208314106013644

> <JCHEM_POLAR_SURFACE_AREA>
156.57999999999998

> <JCHEM_REFRACTIVITY>
181.1507

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0     -10.168   4.253   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.195   3.059   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.674   3.305   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.428   1.784   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -7.920   4.825   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -6.154   3.551   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.607   4.990   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -5.181   2.357   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -3.553   2.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.561   4.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.887   4.695   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.975   3.454   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -2.085   2.152   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -1.619   0.646   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.269   0.304   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.082   0.598   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.611  -0.849   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.463  -1.952   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.044  -3.434   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.118  -4.538   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.611  -4.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.030  -2.678   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.956  -1.574   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.071  -1.337   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.510  -2.852   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.364  -0.500   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.615  -1.397   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.310  -2.948   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.669  -3.810   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.018  -0.762   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.170   0.770   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.809   1.137   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.256   0.426   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.918   1.668   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.939   1.135   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.411   2.106   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.884   1.913   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.046   3.206   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.492   3.127   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.329   4.419   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.628   5.791   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.347   7.332   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.961   8.869   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.090   5.869   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.747   4.577   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.884   0.436   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.155   1.545   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.202   2.877   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.120   3.178   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       4.396   4.623   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   37                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   17   25   26   46                                             
CONECT   25   24                                                            
CONECT   26   24   27   35                                                  
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35                                                       
CONECT   35   34   26   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   16   38   46                                             
CONECT   38   37   39   45                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   45                                                       
CONECT   45   44   38                                                       
CONECT   46   37   24   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₄N₂O₁₀

Average Mass

688.7740 Da

Monoisotopic Mass

688.29960 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@](C)(O)C(O)=N[C@@H]1CCCN1C(=O)[C@@H]1[C@@H](C2=CC=CC=C2)[C@]2(O)[C@H](OC(C)=O)[C@]1(OC1=CC(OC)=CC(OC)=C21)C1=CC=C(OC)C=C1

InChI Identifier

InChI=1S/C38H44N2O10/c1-7-36(3,44)35(43)39-29-14-11-19-40(29)33(42)32-30(23-12-9-8-10-13-23)37(45)31-27(48-6)20-26(47-5)21-28(31)50-38(32,34(37)49-22(2)41)24-15-17-25(46-4)18-16-24/h8-10,12-13,15-18,20-21,29-30,32,34,44-45H,7,11,14,19H2,1-6H3,(H,39,43)/t29-,30+,32-,34-,36+,37+,38-/m0/s1

InChI Key

RYEBRWASMXDOFK-RQUBQOHMSA-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 laxiflora	LOTUS Database	35616633

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

4p-methoxyflavonoid-skeleton
5-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
4-hydroxyflavonoid
Hydroxyflavonoid
Flavan
Chromane
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
N-acylpyrrolidine
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Fatty acyl
Fatty amide
Benzenoid
N-acyl-amine
Tertiary carboxylic acid amide
Pyrrolidine
Tertiary alcohol
Cyclic alcohol
Secondary carboxylic acid amide
Carboxylic acid ester
Carboxamide group
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Oxacycle
Azacycle
Alcohol
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Organic oxide
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	3.88	ChemAxon
pKa (Strongest Acidic)	3.36	ChemAxon
pKa (Strongest Basic)	0.62	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	156.58 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	181.15 m³·mol⁻¹	ChemAxon
Polarizability	71.77 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	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

24721088

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44583746

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-n-[(2s)-1-[(1r,9r,10r,11s,12s)-12-(acetyloxy)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-triene-10-carbonyl]pyrrolidin-2-yl]-2-hydroxy-2-methylbutanimidic acid (NP0319094)

MOL for NP0319094 ((2r)-n-[(2s)-1-[(1r,9r,10r,11s,12s)-12-(acetyloxy)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-triene-10-carbonyl]pyrrolidin-2-yl]-2-hydroxy-2-methylbutanimidic acid)

3D MOL for NP0319094 ((2r)-n-[(2s)-1-[(1r,9r,10r,11s,12s)-12-(acetyloxy)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-triene-10-carbonyl]pyrrolidin-2-yl]-2-hydroxy-2-methylbutanimidic acid)

3D SDF for NP0319094 ((2r)-n-[(2s)-1-[(1r,9r,10r,11s,12s)-12-(acetyloxy)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-triene-10-carbonyl]pyrrolidin-2-yl]-2-hydroxy-2-methylbutanimidic acid)

3D-SDF for NP0319094 ((2r)-n-[(2s)-1-[(1r,9r,10r,11s,12s)-12-(acetyloxy)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-triene-10-carbonyl]pyrrolidin-2-yl]-2-hydroxy-2-methylbutanimidic acid)

PDB for NP0319094 ((2r)-n-[(2s)-1-[(1r,9r,10r,11s,12s)-12-(acetyloxy)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-triene-10-carbonyl]pyrrolidin-2-yl]-2-hydroxy-2-methylbutanimidic acid)

3D PDB for NP0319094 ((2r)-n-[(2s)-1-[(1r,9r,10r,11s,12s)-12-(acetyloxy)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-triene-10-carbonyl]pyrrolidin-2-yl]-2-hydroxy-2-methylbutanimidic acid)

SMILES for NP0319094 ((2r)-n-[(2s)-1-[(1r,9r,10r,11s,12s)-12-(acetyloxy)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-triene-10-carbonyl]pyrrolidin-2-yl]-2-hydroxy-2-methylbutanimidic acid)

INCHI for NP0319094 ((2r)-n-[(2s)-1-[(1r,9r,10r,11s,12s)-12-(acetyloxy)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-triene-10-carbonyl]pyrrolidin-2-yl]-2-hydroxy-2-methylbutanimidic acid)

Structure for NP0319094 ((2r)-n-[(2s)-1-[(1r,9r,10r,11s,12s)-12-(acetyloxy)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-triene-10-carbonyl]pyrrolidin-2-yl]-2-hydroxy-2-methylbutanimidic acid)

3D Structure for NP0319094 ((2r)-n-[(2s)-1-[(1r,9r,10r,11s,12s)-12-(acetyloxy)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-triene-10-carbonyl]pyrrolidin-2-yl]-2-hydroxy-2-methylbutanimidic acid)