NP-MRD: Showing NP-Card for n-[13-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-oxo-3-oxa-12-azatricyclo[6.5.1.0⁴,¹⁴]tetradeca-4,6,8(14),12-tetraen-7-yl]carboximidic acid (NP0178871)

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Record Information

Version

2.0

Created at

2022-09-03 16:57:16 UTC

Updated at

2022-09-03 16:57:17 UTC

NP-MRD ID

NP0178871

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[13-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-oxo-3-oxa-12-azatricyclo[6.5.1.0⁴,¹⁴]tetradeca-4,6,8(14),12-tetraen-7-yl]carboximidic acid

Description

N-[13-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-oxo-3-oxa-12-azatricyclo[6.5.1.0⁴,¹⁴]Tetradeca-4(14),5,7,12-tetraen-7-yl]carboximidic acid belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. n-[13-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-oxo-3-oxa-12-azatricyclo[6.5.1.0⁴,¹⁴]tetradeca-4,6,8(14),12-tetraen-7-yl]carboximidic acid is found in Amberboa moschata. Based on a literature review very few articles have been published on N-[13-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-oxo-3-oxa-12-azatricyclo[6.5.1.0⁴,¹⁴]Tetradeca-4(14),5,7,12-tetraen-7-yl]carboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032218572D          

 28 31  0  0  0  0            999 V2000
    1.4140   -3.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0235   -2.9710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671   -1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5013   -0.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1108   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933   -0.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465    0.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551    1.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299    2.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1968    2.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2338    3.2820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4615    3.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1937    3.3461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8552    2.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732    1.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692    0.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2940    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262   -0.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8644    1.2426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8464    2.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505    2.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257    2.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934    3.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3259   -0.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164   -1.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2823   -2.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6728   -3.0213    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  4  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  2  0  0  0  0
  5 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
    3.4532   -3.6664    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2447   -2.6051    1.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783   -1.2806    1.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8195   -0.8042    0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5433    0.5296    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3027    1.0190   -0.0894 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6805    2.0144    0.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871    1.8957    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    2.8949    0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9293    2.7177    0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250    1.5785    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7387    1.3807   -0.2251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5990    1.7425    0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9729    1.5923    0.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4196    0.5823   -0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302    0.7235   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2531   -0.0071   -0.3194 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5077   -0.5647   -1.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650   -0.5249   -2.1835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3801   -1.1091   -2.5474 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151   -1.3304   -2.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0939   -1.3344   -2.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3496   -0.3956   -0.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712   -0.4735   -0.5001 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248    1.4562    1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5647    0.9581    1.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8904   -0.3633    1.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0610   -0.8072    2.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6330   -3.8800    1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470   -4.5786    0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622   -3.3929   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1496   -1.5916    0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913    1.5301   -1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935    3.8122    1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6718    3.4576    0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2776    2.2043    1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4527    0.7590    0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3130   -0.8518    0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464   -0.3606   -3.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6145   -1.8127   -1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8743   -0.1691   -2.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7808   -1.0011   -3.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744   -2.3232   -1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2187    2.5255    1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2837    1.6601    2.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2175   -1.8059    2.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 27  3  1  0
 17  6  1  0
 16  8  1  0
 23 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
 25 44  1  0
 26 45  1  0
 28 46  1  0
  6 33  1  6
  9 34  1  0
 10 35  1  0
 13 36  1  0
 14 37  1  0
 17 38  1  1
 19 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
M  END


  Mrv1652309032218572D          

 28 31  0  0  0  0            999 V2000
    1.4140   -3.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0235   -2.9710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671   -1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5013   -0.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1108   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933   -0.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465    0.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551    1.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299    2.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1968    2.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2338    3.2820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4615    3.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1937    3.3461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8552    2.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732    1.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692    0.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2940    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262   -0.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8644    1.2426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8464    2.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505    2.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257    2.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934    3.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3259   -0.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164   -1.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2823   -2.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6728   -3.0213    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  4  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  2  0  0  0  0
  5 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0178871

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)C1OC2=CC=C(N=CO)C3=C2C1C(O)=NCCC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18N2O6/c1-27-15-8-10(2-4-12(15)24)19-18-17-14(28-19)5-3-11(22-9-23)16(17)13(25)6-7-21-20(18)26/h2-5,8-9,18-19,24H,6-7H2,1H3,(H,21,26)(H,22,23)

> <INCHI_KEY>
CLBZZRIZIDQSIA-UHFFFAOYSA-N

> <FORMULA>
C20H18N2O6

> <MOLECULAR_WEIGHT>
382.372

> <EXACT_MASS>
382.116486308

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.74755805922071

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[13-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-oxo-3-oxa-12-azatricyclo[6.5.1.0^{4,14}]tetradeca-4,6,8(14),12-tetraen-7-yl]carboximidic acid

> <JCHEM_LOGP>
0.9064035168411712

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.455839008221514

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.347147548123778

> <JCHEM_PKA_STRONGEST_BASIC>
5.102456753530758

> <JCHEM_POLAR_SURFACE_AREA>
120.94000000000001

> <JCHEM_REFRACTIVITY>
101.55489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-[13-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-oxo-3-oxa-12-azatricyclo[6.5.1.0^{4,14}]tetradeca-4,6,8(14),12-tetraen-7-yl]carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       2.640  -6.902   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.911  -5.546   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.721  -4.236   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.992  -2.880   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.802  -1.570   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.073  -0.214   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.547  -0.006   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.273   1.509   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.036   2.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.989   3.859   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.367   4.588   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.436   6.126   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -0.861   6.955   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.228   6.246   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.596   3.778   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.630   2.238   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.742   1.173   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.282   1.207   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.902  -0.202   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       5.347   2.320   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       5.313   3.859   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.201   4.924   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.661   4.890   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.041   6.300   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.342  -1.617   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.071  -2.974   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.260  -4.283   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.989  -5.640   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   27                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   25                                                  
CONECT    6    5    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   11   16   23                                                  
CONECT   16   15    8   17                                                  
CONECT   17   16    6   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   15   24                                                  
CONECT   24   23                                                            
CONECT   25    5   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26    3   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

View in JSmol

Synonyms

Value	Source
N-[13-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-oxo-3-oxa-12-azatricyclo[6.5.1.0,]tetradeca-4(14),5,7,12-tetraen-7-yl]carboximidate	Generator

Chemical Formula

C₂₀H₁₈N₂O₆

Average Mass

382.3720 Da

Monoisotopic Mass

382.11649 Da

IUPAC Name

N-[13-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-oxo-3-oxa-12-azatricyclo[6.5.1.0^{4,14}]tetradeca-4,6,8(14),12-tetraen-7-yl]carboximidic acid

Traditional Name

N-[13-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-oxo-3-oxa-12-azatricyclo[6.5.1.0^{4,14}]tetradeca-4,6,8(14),12-tetraen-7-yl]carboximidic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)C1OC2=CC=C(N=CO)C3=C2C1C(O)=NCCC3=O

InChI Identifier

InChI=1S/C20H18N2O6/c1-27-15-8-10(2-4-12(15)24)19-18-17-14(28-19)5-3-11(22-9-23)16(17)13(25)6-7-21-20(18)26/h2-5,8-9,18-19,24H,6-7H2,1H3,(H,21,26)(H,22,23)

InChI Key

CLBZZRIZIDQSIA-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
Amberboa moschata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Methoxyphenol
Coumaran
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Cyclic carboximidic acid
Ketone
Carboximidic acid
Carboximidic acid derivative
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
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	0.91	ChemAxon
pKa (Strongest Acidic)	2.35	ChemAxon
pKa (Strongest Basic)	5.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	120.94 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	101.55 m³·mol⁻¹	ChemAxon
Polarizability	38.75 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

73104206

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[13-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-oxo-3-oxa-12-azatricyclo[6.5.1.0⁴,¹⁴]tetradeca-4,6,8(14),12-tetraen-7-yl]carboximidic acid (NP0178871)

MOL for NP0178871 (n-[13-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-oxo-3-oxa-12-azatricyclo[6.5.1.0⁴,¹⁴]tetradeca-4,6,8(14),12-tetraen-7-yl]carboximidic acid)

3D MOL for NP0178871 (n-[13-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-oxo-3-oxa-12-azatricyclo[6.5.1.0⁴,¹⁴]tetradeca-4,6,8(14),12-tetraen-7-yl]carboximidic acid)

3D SDF for NP0178871 (n-[13-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-oxo-3-oxa-12-azatricyclo[6.5.1.0⁴,¹⁴]tetradeca-4,6,8(14),12-tetraen-7-yl]carboximidic acid)

3D-SDF for NP0178871 (n-[13-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-oxo-3-oxa-12-azatricyclo[6.5.1.0⁴,¹⁴]tetradeca-4,6,8(14),12-tetraen-7-yl]carboximidic acid)

PDB for NP0178871 (n-[13-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-oxo-3-oxa-12-azatricyclo[6.5.1.0⁴,¹⁴]tetradeca-4,6,8(14),12-tetraen-7-yl]carboximidic acid)

3D PDB for NP0178871 (n-[13-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-oxo-3-oxa-12-azatricyclo[6.5.1.0⁴,¹⁴]tetradeca-4,6,8(14),12-tetraen-7-yl]carboximidic acid)

SMILES for NP0178871 (n-[13-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-oxo-3-oxa-12-azatricyclo[6.5.1.0⁴,¹⁴]tetradeca-4,6,8(14),12-tetraen-7-yl]carboximidic acid)

INCHI for NP0178871 (n-[13-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-oxo-3-oxa-12-azatricyclo[6.5.1.0⁴,¹⁴]tetradeca-4,6,8(14),12-tetraen-7-yl]carboximidic acid)

Structure for NP0178871 (n-[13-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-oxo-3-oxa-12-azatricyclo[6.5.1.0⁴,¹⁴]tetradeca-4,6,8(14),12-tetraen-7-yl]carboximidic acid)

3D Structure for NP0178871 (n-[13-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-oxo-3-oxa-12-azatricyclo[6.5.1.0⁴,¹⁴]tetradeca-4,6,8(14),12-tetraen-7-yl]carboximidic acid)