NP-MRD: Showing NP-Card for 2-hydroxy-7-(1-hydroxyethylidene)-10,15,15-trimethyl-16-oxa-10-azatetracyclo[9.8.0.0³,⁹.0¹²,¹⁷]nonadeca-1,3(9),4,11,13,17-hexaene-6,8,19-trione (NP0321417)

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Record Information

Version

2.0

Created at

2022-09-11 23:36:53 UTC

Updated at

2022-09-11 23:36:53 UTC

NP-MRD ID

NP0321417

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxy-7-(1-hydroxyethylidene)-10,15,15-trimethyl-16-oxa-10-azatetracyclo[9.8.0.0³,⁹.0¹²,¹⁷]nonadeca-1,3(9),4,11,13,17-hexaene-6,8,19-trione

Description

Citropone A belongs to the class of organic compounds known as chromenopyridines. These are aromatic heterocyclic compounds structurally characterized by a pyridine ring fused to a chromene moiety. 2-hydroxy-7-(1-hydroxyethylidene)-10,15,15-trimethyl-16-oxa-10-azatetracyclo[9.8.0.0³,⁹.0¹²,¹⁷]nonadeca-1,3(9),4,11,13,17-hexaene-6,8,19-trione is found in Citrus maxima, Citrus natsudaidai and Citrus reticulata. Based on a literature review very few articles have been published on Citropone A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122201362D          

 29 32  0  0  0  0            999 V2000
    0.7737   -1.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2450   -1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -1.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291   -0.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454    0.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8281   -0.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0593    0.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643    1.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863    1.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255    2.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8945    1.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4420    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812    2.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2502    1.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5110    1.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635    0.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1553    0.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078    0.1264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7996    0.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502   -0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786   -1.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2243   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0325   -0.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5800    0.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0927   -0.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3055    0.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3192    1.0297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  9 21  2  0  0  0  0
 21 22  1  0  0  0  0
  4 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 16 29  1  0  0  0  0
M  END

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   -4.4806    2.3573   -0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8359    0.9472   -0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1272    0.6471   -0.9730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0456   -0.0571   -0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5350   -1.3443   -0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6161   -1.4282   -1.1232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0617   -2.5782   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8245   -2.8411    0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6976   -2.0160    0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460   -2.7200    0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906   -4.0703    0.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6486   -2.0376    0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8341   -2.7390    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399   -4.0011    0.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0462   -2.1243    0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0664   -0.7535    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8843   -0.0106    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569   -0.6655    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.0511    0.0262 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6538    1.3691   -0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6398   -0.6602    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432    0.1759    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5462    1.2923    0.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429    1.4085   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1528    1.9985   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4053    1.2454   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3064    1.7879    0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1896    1.4311   -1.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2766   -0.1099   -0.0268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2989    3.0286   -0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4234    2.6705    0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5870    2.6869   -0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7022    1.2773   -1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6878   -3.4292   -0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -3.7217    1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985   -4.7302    0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9706   -2.6716    0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6150    1.3715   -1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0646    1.5455   -1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6983    2.2592    0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    2.0757   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1780    3.1027   -0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1895    1.1168    0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7824    1.7898    1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6497    2.7868    0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2226    1.0866   -1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7916    0.7236   -2.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1723    2.4767   -1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 19 18  1  0
 18 17  2  0
 17 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 16  1  0
 16 15  2  0
 15 13  1  0
 13 14  2  0
 13 12  1  0
 12 10  2  0
 10 11  1  0
 10  9  1  0
  9 21  2  0
 21 22  1  0
 22 23  2  0
 22  4  1  0
  4  2  2  0
  2  1  1  0
  2  3  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
 21 19  1  0
 12 18  1  0
  8  9  1  0
 16 17  1  0
 20 38  1  0
 20 39  1  0
 20 40  1  0
 24 41  1  0
 25 42  1  0
 27 43  1  0
 27 44  1  0
 27 45  1  0
 28 46  1  0
 28 47  1  0
 28 48  1  0
 15 37  1  0
 11 36  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  7 34  1  0
  8 35  1  0
M  END


  Mrv1652309122201362D          

 29 32  0  0  0  0            999 V2000
    0.7737   -1.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2450   -1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -1.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291   -0.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454    0.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8281   -0.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0593    0.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643    1.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863    1.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255    2.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8945    1.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4420    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812    2.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2502    1.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5110    1.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635    0.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1553    0.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078    0.1264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7996    0.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502   -0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786   -1.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2243   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0325   -0.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5800    0.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0927   -0.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3055    0.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3192    1.0297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  9 21  2  0  0  0  0
 21 22  1  0  0  0  0
  4 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0321417

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C2=C3C=CC(C)(C)OC3=CC(=O)C2=C(O)C2=C1C(=O)C(=C(C)O)C(=O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H19NO6/c1-10(24)16-13(25)6-5-12-19(21(16)28)23(4)18-11-7-8-22(2,3)29-15(11)9-14(26)17(18)20(12)27/h5-9,24,27H,1-4H3

> <INCHI_KEY>
NZZKPLZIPBAKRI-UHFFFAOYSA-N

> <FORMULA>
C22H19NO6

> <MOLECULAR_WEIGHT>
393.395

> <EXACT_MASS>
393.121237336

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
40.34846683219273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-7-(1-hydroxyethylidene)-10,15,15-trimethyl-16-oxa-10-azatetracyclo[9.8.0.0^{3,9}.0^{12,17}]nonadeca-1,3(9),4,11,13,17-hexaene-6,8,19-trione

> <JCHEM_LOGP>
0.8916201520000006

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.652937416970023

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.701770128098838

> <JCHEM_PKA_STRONGEST_BASIC>
2.5472977908123196

> <JCHEM_POLAR_SURFACE_AREA>
104.14

> <JCHEM_REFRACTIVITY>
114.72139999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-7-(1-hydroxyethylidene)-10,15,15-trimethyl-16-oxa-10-azatetracyclo[9.8.0.0^{3,9}.0^{12,17}]nonadeca-1,3(9),4,11,13,17-hexaene-6,8,19-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       1.444  -3.524   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.457  -2.342   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.060  -2.605   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.988  -0.896   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.085   0.209   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.546  -0.278   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.111   1.737   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.427   2.536   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.872   2.006   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.894   3.158   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.408   4.619   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.403   2.849   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.425   4.001   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.938   5.462   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.934   3.692   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.420   2.231   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.399   1.079   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.890   1.388   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       4.868   0.236   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       5.355  -1.225   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.359   0.545   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.520  -0.747   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.320  -2.063   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.885  -0.382   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.394  -0.691   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.416   0.461   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.373  -0.745   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.770   1.194   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.929   1.922   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   22                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   21                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   18                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   29                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   12   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19    9   22                                                  
CONECT   22   21    4   23                                                  
CONECT   23   22                                                            
CONECT   24   17   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   16                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₁₉NO₆

Average Mass

393.3950 Da

Monoisotopic Mass

393.12124 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CN1C2=C3C=CC(C)(C)OC3=CC(=O)C2=C(O)C2=C1C(=O)C(=C(C)O)C(=O)C=C2

InChI Identifier

InChI=1S/C22H19NO6/c1-10(24)16-13(25)6-5-12-19(21(16)28)23(4)18-11-7-8-22(2,3)29-15(11)9-14(26)17(18)20(12)27/h5-9,24,27H,1-4H3

InChI Key

NZZKPLZIPBAKRI-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
Citrus maxima	LOTUS Database	35616633
Citrus natsudaidai	LOTUS Database	35616633
Citrus reticulata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chromenopyridines. These are aromatic heterocyclic compounds structurally characterized by a pyridine ring fused to a chromene moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Chromenopyridines

Alternative Parents

Substituents

Chromenopyridine
2,2-dimethyl-1-benzopyran
Quinoline
Tropone
Hydroxypyridine
Alkyl aryl ether
Benzenoid
Pyridine
Heteroaromatic compound
Vinylogous ester
Vinylogous amide
Vinylogous acid
Cyclic ketone
Oxacycle
Azacycle
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen 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

C00052245

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

136863024

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-hydroxy-7-(1-hydroxyethylidene)-10,15,15-trimethyl-16-oxa-10-azatetracyclo[9.8.0.0³,⁹.0¹²,¹⁷]nonadeca-1,3(9),4,11,13,17-hexaene-6,8,19-trione (NP0321417)

MOL for NP0321417 (2-hydroxy-7-(1-hydroxyethylidene)-10,15,15-trimethyl-16-oxa-10-azatetracyclo[9.8.0.0³,⁹.0¹²,¹⁷]nonadeca-1,3(9),4,11,13,17-hexaene-6,8,19-trione)

3D MOL for NP0321417 (2-hydroxy-7-(1-hydroxyethylidene)-10,15,15-trimethyl-16-oxa-10-azatetracyclo[9.8.0.0³,⁹.0¹²,¹⁷]nonadeca-1,3(9),4,11,13,17-hexaene-6,8,19-trione)

3D SDF for NP0321417 (2-hydroxy-7-(1-hydroxyethylidene)-10,15,15-trimethyl-16-oxa-10-azatetracyclo[9.8.0.0³,⁹.0¹²,¹⁷]nonadeca-1,3(9),4,11,13,17-hexaene-6,8,19-trione)

3D-SDF for NP0321417 (2-hydroxy-7-(1-hydroxyethylidene)-10,15,15-trimethyl-16-oxa-10-azatetracyclo[9.8.0.0³,⁹.0¹²,¹⁷]nonadeca-1,3(9),4,11,13,17-hexaene-6,8,19-trione)

PDB for NP0321417 (2-hydroxy-7-(1-hydroxyethylidene)-10,15,15-trimethyl-16-oxa-10-azatetracyclo[9.8.0.0³,⁹.0¹²,¹⁷]nonadeca-1,3(9),4,11,13,17-hexaene-6,8,19-trione)

3D PDB for NP0321417 (2-hydroxy-7-(1-hydroxyethylidene)-10,15,15-trimethyl-16-oxa-10-azatetracyclo[9.8.0.0³,⁹.0¹²,¹⁷]nonadeca-1,3(9),4,11,13,17-hexaene-6,8,19-trione)

SMILES for NP0321417 (2-hydroxy-7-(1-hydroxyethylidene)-10,15,15-trimethyl-16-oxa-10-azatetracyclo[9.8.0.0³,⁹.0¹²,¹⁷]nonadeca-1,3(9),4,11,13,17-hexaene-6,8,19-trione)

INCHI for NP0321417 (2-hydroxy-7-(1-hydroxyethylidene)-10,15,15-trimethyl-16-oxa-10-azatetracyclo[9.8.0.0³,⁹.0¹²,¹⁷]nonadeca-1,3(9),4,11,13,17-hexaene-6,8,19-trione)

Structure for NP0321417 (2-hydroxy-7-(1-hydroxyethylidene)-10,15,15-trimethyl-16-oxa-10-azatetracyclo[9.8.0.0³,⁹.0¹²,¹⁷]nonadeca-1,3(9),4,11,13,17-hexaene-6,8,19-trione)

3D Structure for NP0321417 (2-hydroxy-7-(1-hydroxyethylidene)-10,15,15-trimethyl-16-oxa-10-azatetracyclo[9.8.0.0³,⁹.0¹²,¹⁷]nonadeca-1,3(9),4,11,13,17-hexaene-6,8,19-trione)