NP-MRD: Showing NP-Card for Desmethylrocaglamide (NP0138812)

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Record Information

Version

1.0

Created at

2022-06-29 19:18:12 UTC

Updated at

2022-06-29 19:18:12 UTC

NP-MRD ID

NP0138812

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Desmethylrocaglamide

Description

Desmethylrocaglamide belongs to the class of organic compounds known as flavaglines. These are heterocyclic compounds with a structure characterized by a cyclopenta[b]benzofuran skeleton. Desmethylrocaglamide is found in Aglaia odorata. Based on a literature review very few articles have been published on Desmethylrocaglamide.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292221182D          

 36 40  0  0  1  0            999 V2000
    5.3918    1.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    1.7230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568    0.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0807    0.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774    0.6425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4379   -0.1470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6131   -0.1633    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3427    0.6162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0005    1.1142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9842    1.9390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179    0.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785   -0.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554   -0.6613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890    0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505    1.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1933    1.9915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293    2.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924    0.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564    0.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0724    1.3956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294   -0.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3681   -2.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6619   -2.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9394   -2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9232   -1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6782   -3.4626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006   -3.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7545   -0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2525   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9319   -2.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1133   -2.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153   -1.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  5  3  1  6  0  0  0
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  9 10  1  6  0  0  0
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 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
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  8 22  1  1  0  0  0
  7 23  1  1  0  0  0
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 31 36  1  0  0  0  0
M  END

     RDKit          3D

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   -3.4966    3.2048    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4965    4.1153    0.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3617    5.4821    0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1630    3.5019    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1995    2.5413    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3608    0.8372   -1.4412 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6646    0.9101   -0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0115    1.2498   -1.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1390    0.9945    0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3116    0.4571    2.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7514    0.6544    0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8741   -5.5718    1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8029   -1.1387    1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5205   -1.4829   -0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3471   -1.0550   -3.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -2.0207   -5.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382   -3.2182   -4.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9395   -3.4290   -2.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9308   -2.4732   -0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108   -0.0761   -0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8968    1.5883    0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0969    6.0180    0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697    5.6717    1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3807    5.9001    0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1679    2.8583   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814    1.4095   -2.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7807    0.5758   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4020    2.2372   -0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  2  0
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 22 13  1  0
 13  6  1  0
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  7  8  2  0
  8  9  1  0
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 23 24  1  0
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 26 27  1  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
  6  5  1  0
 12  7  1  0
 21 14  1  0
 13 33  1  0
 29 32  1  0
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  2 40  1  0
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 35 64  1  1
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M  END


  Mrv1652306292221182D          

 36 40  0  0  1  0            999 V2000
    5.3918    1.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    1.7230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568    0.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0807    0.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774    0.6425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4379   -0.1470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6131   -0.1633    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3427    0.6162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0005    1.1142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9842    1.9390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179    0.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0890    0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9539    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1933    1.9915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293    2.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924    0.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564    0.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0724    1.3956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294   -0.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3518   -1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3681   -2.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6619   -2.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9232   -1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9359   -0.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7545   -0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2525   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9319   -2.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1133   -2.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153   -1.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  1  0  0  0
  7 23  1  1  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
  6 31  1  1  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138812

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNC(=O)[C@H]1[C@@H](O)[C@@]2(O)C3=C(O[C@]2([C@@H]1C1=CC=CC=C1)C1=CC=C(OC)C=C1)C=C(OC)C=C3OC

> <INCHI_IDENTIFIER>
InChI=1S/C28H29NO7/c1-29-26(31)22-23(16-8-6-5-7-9-16)28(17-10-12-18(33-2)13-11-17)27(32,25(22)30)24-20(35-4)14-19(34-3)15-21(24)36-28/h5-15,22-23,25,30,32H,1-4H3,(H,29,31)/t22-,23-,25-,27+,28+/m1/s1

> <INCHI_KEY>
UUOCVXYUMKAOKK-GWNOIRNCSA-N

> <FORMULA>
C28H29NO7

> <MOLECULAR_WEIGHT>
491.54

> <EXACT_MASS>
491.194402278

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
51.82865723463576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6R)-2,3-dihydroxy-10,12-dimethoxy-6-(4-methoxyphenyl)-N-methyl-5-phenyl-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(8),9,11-triene-4-carboxamide

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
2.1648554763333334

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.030177833333052

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.626595039711523

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8240304368024107

> <JCHEM_POLAR_SURFACE_AREA>
106.48000000000002

> <JCHEM_REFRACTIVITY>
131.3648

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6R)-2,3-dihydroxy-10,12-dimethoxy-6-(4-methoxyphenyl)-N-methyl-5-phenyl-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(8),9,11-triene-4-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      10.065   3.721   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       8.610   3.216   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       8.319   1.704   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.484   0.696   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.864   1.199   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.417  -0.274   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.878  -0.305   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.373   1.150   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.601   2.080   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.571   3.619   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.833   1.120   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.387  -0.354   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.650  -1.234   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.887  -0.704   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.166   0.420   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.281   1.894   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.781   2.244   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.228   3.717   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.175   4.841   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.666   0.070   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.719   1.194   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.868   2.605   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.908  -1.844   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.257  -2.588   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.287  -4.128   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.969  -4.924   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.620  -4.180   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.590  -2.641   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.999  -6.464   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.348  -7.207   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.347  -1.502   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.875  -1.311   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.805  -2.539   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.206  -3.958   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.678  -4.149   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.749  -2.921   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    9                                                  
CONECT    6    5    7   31                                                  
CONECT    7    6    8   13   23                                             
CONECT    8    7    9   11   22                                             
CONECT    9    8    5   10                                                  
CONECT   10    9                                                            
CONECT   11    8   12   17                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    7                                                       
CONECT   14   12   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   11   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   15   21                                                       
CONECT   21   20                                                            
CONECT   22    8                                                            
CONECT   23    7   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   26   30                                                       
CONECT   30   29                                                            
CONECT   31    6   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₂₉NO₇

Average Mass

491.5400 Da

Monoisotopic Mass

491.19440 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

146408-78-8

SMILES

CNC(=O)[C@H]1[C@@H](O)[C@@]2(O)C3=C(O[C@]2([C@@H]1C1=CC=CC=C1)C1=CC=C(OC)C=C1)C=C(OC)C=C3OC

InChI Identifier

InChI=1S/C28H29NO7/c1-29-26(31)22-23(16-8-6-5-7-9-16)28(17-10-12-18(33-2)13-11-17)27(32,25(22)30)24-20(35-4)14-19(34-3)15-21(24)36-28/h5-15,22-23,25,30,32H,1-4H3,(H,29,31)/t22-,23-,25-,27+,28+/m1/s1

InChI Key

UUOCVXYUMKAOKK-GWNOIRNCSA-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 flavaglines. These are heterocyclic compounds with a structure characterized by a cyclopenta[b]benzofuran skeleton.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Flavaglines

Direct Parent

Flavaglines

Alternative Parents

Substituents

Flavagline skeleton
Stilbene
Coumaran
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Cyclic alcohol
Tertiary alcohol
1,2-diol
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Ether
Carboxylic acid derivative
Oxacycle
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organopnictogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxygen 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00028187

Chemspider ID

8002657

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9826915

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Desmethylrocaglamide (NP0138812)

MOL for NP0138812 (Desmethylrocaglamide)

3D MOL for NP0138812 (Desmethylrocaglamide)

3D SDF for NP0138812 (Desmethylrocaglamide)

3D-SDF for NP0138812 (Desmethylrocaglamide)

PDB for NP0138812 (Desmethylrocaglamide)

3D PDB for NP0138812 (Desmethylrocaglamide)

SMILES for NP0138812 (Desmethylrocaglamide)

INCHI for NP0138812 (Desmethylrocaglamide)

Structure for NP0138812 (Desmethylrocaglamide)

3D Structure for NP0138812 (Desmethylrocaglamide)