NP-MRD: Showing NP-Card for n-[4-({[6,8-dimethoxy-2-(methoxycarbonyl)-2-(4-methoxyphenyl)-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepin-4-yl](hydroxy)methylidene}amino)butyl]-2-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-enimidic acid (NP0314765)

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Record Information

Version

2.0

Created at

2022-09-11 13:02:22 UTC

Updated at

2022-09-11 13:02:22 UTC

NP-MRD ID

NP0314765

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[4-({[6,8-dimethoxy-2-(methoxycarbonyl)-2-(4-methoxyphenyl)-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepin-4-yl](hydroxy)methylidene}amino)butyl]-2-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-enimidic acid

Description

N-[4-({[6,8-dimethoxy-2-(methoxycarbonyl)-2-(4-methoxyphenyl)-5-oxo-3-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-4-yl](hydroxy)methylidene}amino)butyl]-2-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-enimidic acid belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton. n-[4-({[6,8-dimethoxy-2-(methoxycarbonyl)-2-(4-methoxyphenyl)-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepin-4-yl](hydroxy)methylidene}amino)butyl]-2-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-enimidic acid is found in Aglaia spectabilis. Based on a literature review very few articles have been published on N-[4-({[6,8-dimethoxy-2-(methoxycarbonyl)-2-(4-methoxyphenyl)-5-oxo-3-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-4-yl](hydroxy)methylidene}amino)butyl]-2-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-enimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112215022D          

 60 64  0  0  0  0            999 V2000
    3.8926   -0.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0883   -0.0744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8452    0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6643    0.6154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    0.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553   -0.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553   -1.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -1.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -2.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3264   -2.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3264   -1.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3264   -0.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.7139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519    0.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    2.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    3.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    3.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    3.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710    2.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538    3.7971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380    3.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366    4.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3208    4.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194    5.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7964    5.7019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0978    6.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834    7.1149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9136    6.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4279    5.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2150    7.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0307    7.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5451    6.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3609    6.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8753    6.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6911    6.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2055    5.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0212    5.9176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9925    7.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8083    7.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4781    7.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7795    8.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6623    7.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1479    8.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238    1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    2.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613    2.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613    0.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    0.9263    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  4  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  4  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  4  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 43 52  1  0  0  0  0
 52 53  1  0  0  0  0
 27 54  1  0  0  0  0
  5 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 55 60  1  0  0  0  0
M  END

     RDKit          3D

112116  0  0  0  0  0  0  0  0999 V2000
   -6.9064   -3.0078    2.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3740   -1.7543    1.9463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0291   -1.5338    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2074   -2.4803   -0.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4593   -0.2172    0.1468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5420    0.7177    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5740    1.9903    0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6863    2.8011    0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8906    2.3122    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0333    3.0924    0.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9609    4.3898    0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8982    1.0263   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7799    0.2535   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2946   -0.4814   -1.2709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5931    0.2942   -2.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8955    0.0331   -3.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3104    0.6924   -4.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6147    0.4302   -5.8886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5814   -0.5707   -6.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3631    1.6729   -4.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0425    1.9537   -2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008    2.9311   -2.6776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687    3.6376   -3.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6559    1.2662   -1.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064    1.6819   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254    2.8061   -0.5982 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0048   -3.1893    0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0872   -4.0424    2.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1093   -2.8283    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2859   -2.0188   -0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0062   -0.8424   -0.6440 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2840   -1.0433   -0.1876 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1641   -0.3546   -1.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4795    0.8092   -1.4040 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2826    1.4987   -2.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6507    2.6795   -2.8834 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4479    2.6018   -0.2290 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7108   -1.8637    2.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2526   -3.8335    2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0071   -3.0579    3.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6715    2.3783    1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6127    3.8005    1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.9387    4.9078    0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8589    0.6653   -0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4963   -2.7985   -1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4749   -4.9398    1.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112215022D          

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M  END
> <DATABASE_ID>
NP0314765

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1(OC2=CC(OC)=CC(OC)=C2C(=O)C(C1C1=CC=CC=C1)C(O)=NCCCCN=C(O)C(C)=CCOC1OC(CO)C(O)C(O)C1O)C1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C43H52N2O15/c1-24(17-20-58-41-38(50)37(49)35(47)31(23-46)59-41)39(51)44-18-9-10-19-45-40(52)33-34(25-11-7-6-8-12-25)43(42(53)57-5,26-13-15-27(54-2)16-14-26)60-30-22-28(55-3)21-29(56-4)32(30)36(33)48/h6-8,11-17,21-22,31,33-35,37-38,41,46-47,49-50H,9-10,18-20,23H2,1-5H3,(H,44,51)(H,45,52)

> <INCHI_KEY>
MGBXEJCVVOOFHS-UHFFFAOYSA-N

> <FORMULA>
C43H52N2O15

> <MOLECULAR_WEIGHT>
836.888

> <EXACT_MASS>
836.336768982

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
88.48449773417082

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[4-({[6,8-dimethoxy-2-(methoxycarbonyl)-2-(4-methoxyphenyl)-5-oxo-3-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-4-yl](hydroxy)methylidene}amino)butyl]-2-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-enimidic acid

> <JCHEM_LOGP>
0.06973013991258874

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.347247912541402

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.8532741517978275

> <JCHEM_PKA_STRONGEST_BASIC>
11.602784378734807

> <JCHEM_POLAR_SURFACE_AREA>
244.84999999999997

> <JCHEM_REFRACTIVITY>
214.7757

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-({[6,8-dimethoxy-2-(methoxycarbonyl)-2-(4-methoxyphenyl)-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepin-4-yl](hydroxy)methylidene}amino)butyl]-2-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-enimidic 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       7.266  -0.482   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.765  -0.139   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.311   1.333   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.840   1.149   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.810   1.675   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.810   0.135   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.143  -0.635   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.143  -2.175   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.810  -2.945   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.810  -4.485   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.476  -5.255   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.476  -2.175   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.476  -0.635   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.308   1.333   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.104   2.293   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.230   1.523   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.563   2.293   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.897   1.523   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.231   2.293   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.563   3.833   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.230   4.603   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.230   6.143   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.563   6.913   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.104   3.833   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.308   4.793   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.965   6.294   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.810   4.450   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.770   5.654   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.293   5.425   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0       4.207   7.088   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       2.684   7.317   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.122   8.751   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.599   8.980   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.036  10.414   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      -1.487  10.644   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      -2.049  12.077   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.089  13.281   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.572  12.307   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.532  11.103   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.135  13.740   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.657  13.970   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -6.618  12.766   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -8.140  12.995   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -9.101  11.791   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -10.623  12.021   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -11.584  10.817   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -13.106  11.046   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0     -11.186  13.454   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -12.709  13.684   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -10.226  14.658   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -10.788  16.092   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -8.703  14.429   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -7.743  15.633   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       4.478   3.063   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.018   3.063   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       6.788   4.396   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       8.328   4.396   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       9.098   3.063   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       8.328   1.729   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       6.788   1.729   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   14   54                                             
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12    6                                                       
CONECT   14    5   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   15   25                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   54                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   52                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   45   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   43   53                                                  
CONECT   53   52                                                            
CONECT   54   27    5   55                                                  
CONECT   55   54   56   60                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   55                                                       
MASTER        0    0    0    0    0    0    0    0   60    0  128    0
END

View in JSmol

Synonyms

Value	Source
N-[4-({[6,8-dimethoxy-2-(methoxycarbonyl)-2-(4-methoxyphenyl)-5-oxo-3-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-4-yl](hydroxy)methylidene}amino)butyl]-2-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-enimidate	Generator

Chemical Formula

C₄₃H₅₂N₂O₁₅

Average Mass

836.8880 Da

Monoisotopic Mass

836.33677 Da

IUPAC Name

Traditional Name

N-[4-({[6,8-dimethoxy-2-(methoxycarbonyl)-2-(4-methoxyphenyl)-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepin-4-yl](hydroxy)methylidene}amino)butyl]-2-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-enimidic acid

CAS Registry Number

Not Available

SMILES

COC(=O)C1(OC2=CC(OC)=CC(OC)=C2C(=O)C(C1C1=CC=CC=C1)C(O)=NCCCCN=C(O)C(C)=CCOC1OC(CO)C(O)C(O)C1O)C1=CC=C(OC)C=C1

InChI Identifier

InChI=1S/C43H52N2O15/c1-24(17-20-58-41-38(50)37(49)35(47)31(23-46)59-41)39(51)44-18-9-10-19-45-40(52)33-34(25-11-7-6-8-12-25)43(42(53)57-5,26-13-15-27(54-2)16-14-26)60-30-22-28(55-3)21-29(56-4)32(30)36(33)48/h6-8,11-17,21-22,31,33-35,37-38,41,46-47,49-50H,9-10,18-20,23H2,1-5H3,(H,44,51)(H,45,52)

InChI Key

MGBXEJCVVOOFHS-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 spectabilis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Stilbene glycosides

Direct Parent

Stilbene glycosides

Alternative Parents

Substituents

Stilbene glycoside
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Hexose monosaccharide
Alkyl glycoside
Benzoxepine
O-glycosyl compound
Glycosyl compound
Anisole
Methoxybenzene
Phenol ether
Phenoxy compound
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Oxane
1,3-dicarbonyl compound
Benzenoid
Monosaccharide
N-acyl-amine
Fatty acyl
Monocyclic benzene moiety
Methyl ester
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Secondary alcohol
Ketone
Polyol
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Ether
Oxacycle
Organoheterocyclic compound
Primary alcohol
Organonitrogen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxide
Organic nitrogen compound
Organic oxygen compound
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	0.07	ChemAxon
pKa (Strongest Acidic)	-3.9	ChemAxon
pKa (Strongest Basic)	11.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	244.85 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	214.78 m³·mol⁻¹	ChemAxon
Polarizability	88.48 Å³	ChemAxon
Number of Rings	5	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

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

85352450

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[4-({[6,8-dimethoxy-2-(methoxycarbonyl)-2-(4-methoxyphenyl)-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepin-4-yl](hydroxy)methylidene}amino)butyl]-2-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-enimidic acid (NP0314765)

MOL for NP0314765 (n-[4-({[6,8-dimethoxy-2-(methoxycarbonyl)-2-(4-methoxyphenyl)-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepin-4-yl](hydroxy)methylidene}amino)butyl]-2-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-enimidic acid)

3D MOL for NP0314765 (n-[4-({[6,8-dimethoxy-2-(methoxycarbonyl)-2-(4-methoxyphenyl)-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepin-4-yl](hydroxy)methylidene}amino)butyl]-2-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-enimidic acid)

3D SDF for NP0314765 (n-[4-({[6,8-dimethoxy-2-(methoxycarbonyl)-2-(4-methoxyphenyl)-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepin-4-yl](hydroxy)methylidene}amino)butyl]-2-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-enimidic acid)

3D-SDF for NP0314765 (n-[4-({[6,8-dimethoxy-2-(methoxycarbonyl)-2-(4-methoxyphenyl)-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepin-4-yl](hydroxy)methylidene}amino)butyl]-2-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-enimidic acid)

PDB for NP0314765 (n-[4-({[6,8-dimethoxy-2-(methoxycarbonyl)-2-(4-methoxyphenyl)-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepin-4-yl](hydroxy)methylidene}amino)butyl]-2-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-enimidic acid)

3D PDB for NP0314765 (n-[4-({[6,8-dimethoxy-2-(methoxycarbonyl)-2-(4-methoxyphenyl)-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepin-4-yl](hydroxy)methylidene}amino)butyl]-2-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-enimidic acid)

SMILES for NP0314765 (n-[4-({[6,8-dimethoxy-2-(methoxycarbonyl)-2-(4-methoxyphenyl)-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepin-4-yl](hydroxy)methylidene}amino)butyl]-2-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-enimidic acid)

INCHI for NP0314765 (n-[4-({[6,8-dimethoxy-2-(methoxycarbonyl)-2-(4-methoxyphenyl)-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepin-4-yl](hydroxy)methylidene}amino)butyl]-2-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-enimidic acid)

Structure for NP0314765 (n-[4-({[6,8-dimethoxy-2-(methoxycarbonyl)-2-(4-methoxyphenyl)-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepin-4-yl](hydroxy)methylidene}amino)butyl]-2-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-enimidic acid)

3D Structure for NP0314765 (n-[4-({[6,8-dimethoxy-2-(methoxycarbonyl)-2-(4-methoxyphenyl)-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepin-4-yl](hydroxy)methylidene}amino)butyl]-2-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-enimidic acid)