NP-MRD: Showing NP-Card for 14-methyl-2,6,8-trioxa-14-azapentacyclo[11.7.1.0³,¹¹.0⁵,⁹.0¹⁷,²¹]henicosa-1(21),3,5(9),10,17,19-hexaene-16,20-diol (NP0240909)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 00:50:39 UTC

Updated at

2022-09-07 00:50:39 UTC

NP-MRD ID

NP0240909

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14-methyl-2,6,8-trioxa-14-azapentacyclo[11.7.1.0³,¹¹.0⁵,⁹.0¹⁷,²¹]henicosa-1(21),3,5(9),10,17,19-hexaene-16,20-diol

Description

14-Methyl-2,6,8-trioxa-14-azapentacyclo[11.7.1.0³,¹¹.0⁵,⁹.0¹⁷,²¹]Henicosa-1(20),3,5(9),10,17(21),18-hexaene-16,20-diol belongs to the class of organic compounds known as cularin alkaloids and derivatives. These are derivatives of benzylisoquinolines in which a phenolic oxygen is incorporated into a seven-membered ring. Based on a literature review very few articles have been published on 14-methyl-2,6,8-trioxa-14-azapentacyclo[11.7.1.0³,¹¹.0⁵,⁹.0¹⁷,²¹]Henicosa-1(20),3,5(9),10,17(21),18-hexaene-16,20-diol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072202502D          

 24 28  0  0  0  0            999 V2000
    2.2055   -2.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6110   -1.5776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8083   -1.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2419   -1.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5607   -1.3590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4782   -0.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0882    0.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1481    1.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507    1.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1870    1.9934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171    0.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809   -0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516   -0.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748   -0.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1306   -0.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9012   -0.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417   -0.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4116    0.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005    0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2825    0.9112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1462    1.1058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7303    0.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3567   -0.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  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
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 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  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 24  1  0  0  0  0
M  END

     RDKit          3D

 41 45  0  0  0  0  0  0  0  0999 V2000
   -1.5020    2.8291    0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815    1.4806    0.6362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1337    1.6297   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4167    0.5088   -1.1006 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7571    0.1326   -1.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.6773   -0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1019   -1.9059   -1.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306   -3.0704   -0.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1534   -3.0050   -0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4041   -4.1766   -0.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5899   -1.7771   -0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2519   -0.5679   -0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530    0.8315   -0.0630 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2995    1.0545    0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5108    0.2819    0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6217    1.0916    0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8950    0.6016    0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0880   -0.7441    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9764   -1.5470    0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210   -1.0721    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022   -2.0157    0.3235 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4327   -1.0015    0.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1638    0.2047    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1509    1.1739    0.4292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394    2.8517    1.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300    3.4470    1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0108    3.2852    0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0181    1.7267    0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190    2.6008   -0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2317    0.8468   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2051    0.5236   -0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1226   -1.9841   -1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8667   -4.0365   -1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   -4.1349    0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7518    1.3643   -1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418    1.0199    1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710    2.1415    0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5523    2.1742    0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751   -2.6320    0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6942    0.3919   -0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8773    0.1542    1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 13  2  1  0
 20 15  1  0
 12  6  1  0
 24 17  1  0
 21 11  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  6
  5 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 13 35  1  6
 14 36  1  0
 14 37  1  0
 16 38  1  0
 23 40  1  0
 23 41  1  0
 19 39  1  0
M  END


  Mrv1652309072202502D          

 24 28  0  0  0  0            999 V2000
    2.2055   -2.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6110   -1.5776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8083   -1.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2419   -1.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5607   -1.3590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4782   -0.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0882    0.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1481    1.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507    1.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1870    1.9934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171    0.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809   -0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516   -0.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748   -0.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1306   -0.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9012   -0.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417   -0.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4116    0.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005    0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2825    0.9112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1462    1.1058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7303    0.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3567   -0.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  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
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 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  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0240909

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1CC(O)C2=CC=C(O)C3=C2C1CC1=CC2=C(OCO2)C=C1O3

> <INCHI_IDENTIFIER>
InChI=1S/C18H17NO5/c1-19-7-13(21)10-2-3-12(20)18-17(10)11(19)4-9-5-15-16(23-8-22-15)6-14(9)24-18/h2-3,5-6,11,13,20-21H,4,7-8H2,1H3

> <INCHI_KEY>
HZTCKRFMLYABLA-UHFFFAOYSA-N

> <FORMULA>
C18H17NO5

> <MOLECULAR_WEIGHT>
327.336

> <EXACT_MASS>
327.110672651

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
33.74222639953127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-methyl-2,6,8-trioxa-14-azapentacyclo[11.7.1.0^{3,11}.0^{5,9}.0^{17,21}]henicosa-1(21),3,5(9),10,17,19-hexaene-16,20-diol

> <JCHEM_LOGP>
1.9551458476666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.120222409513843

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.27493129829931

> <JCHEM_PKA_STRONGEST_BASIC>
5.691918316498869

> <JCHEM_POLAR_SURFACE_AREA>
71.39000000000001

> <JCHEM_REFRACTIVITY>
86.0862

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
14-methyl-2,6,8-trioxa-14-azapentacyclo[11.7.1.0^{3,11}.0^{5,9}.0^{17,21}]henicosa-1(21),3,5(9),10,17,19-hexaene-16,20-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       4.117  -4.013   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       3.007  -2.945   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.509  -3.301   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.452  -2.181   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.047  -2.537   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.893  -0.705   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.165   0.414   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.276   1.890   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.775   2.245   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.216   3.721   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.832   1.126   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.391  -0.350   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.270  -1.614   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.806  -1.716   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.844  -0.578   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.282  -1.128   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.478  -0.157   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.235   1.363   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.797   1.913   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.601   0.943   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.261   1.701   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       9.606   2.064   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.697   0.977   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.999  -0.396   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   21                                                  
CONECT   12   11    6   13                                                  
CONECT   13   12    2   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15   21                                                  
CONECT   21   20   11                                                       
CONECT   22   18   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   17                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₁₇NO₅

Average Mass

327.3360 Da

Monoisotopic Mass

327.11067 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CN1CC(O)C2=CC=C(O)C3=C2C1CC1=CC2=C(OCO2)C=C1O3

InChI Identifier

InChI=1S/C18H17NO5/c1-19-7-13(21)10-2-3-12(20)18-17(10)11(19)4-9-5-15-16(23-8-22-15)6-14(9)24-18/h2-3,5-6,11,13,20-21H,4,7-8H2,1H3

InChI Key

HZTCKRFMLYABLA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cularin alkaloids and derivatives. These are derivatives of benzylisoquinolines in which a phenolic oxygen is incorporated into a seven-membered ring.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Cularin alkaloids and derivatives

Sub Class

Not Available

Direct Parent

Cularin alkaloids and derivatives

Alternative Parents

Substituents

Cularin or derivatives
Dibenzoxepine
Diaryl ether
Tetrahydroisoquinoline
Benzodioxole
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Benzenoid
1,2-aminoalcohol
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Acetal
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Alcohol
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
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

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

14753578

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 14-methyl-2,6,8-trioxa-14-azapentacyclo[11.7.1.0³,¹¹.0⁵,⁹.0¹⁷,²¹]henicosa-1(21),3,5(9),10,17,19-hexaene-16,20-diol (NP0240909)

MOL for NP0240909 (14-methyl-2,6,8-trioxa-14-azapentacyclo[11.7.1.0³,¹¹.0⁵,⁹.0¹⁷,²¹]henicosa-1(21),3,5(9),10,17,19-hexaene-16,20-diol)

3D MOL for NP0240909 (14-methyl-2,6,8-trioxa-14-azapentacyclo[11.7.1.0³,¹¹.0⁵,⁹.0¹⁷,²¹]henicosa-1(21),3,5(9),10,17,19-hexaene-16,20-diol)

3D SDF for NP0240909 (14-methyl-2,6,8-trioxa-14-azapentacyclo[11.7.1.0³,¹¹.0⁵,⁹.0¹⁷,²¹]henicosa-1(21),3,5(9),10,17,19-hexaene-16,20-diol)

3D-SDF for NP0240909 (14-methyl-2,6,8-trioxa-14-azapentacyclo[11.7.1.0³,¹¹.0⁵,⁹.0¹⁷,²¹]henicosa-1(21),3,5(9),10,17,19-hexaene-16,20-diol)

PDB for NP0240909 (14-methyl-2,6,8-trioxa-14-azapentacyclo[11.7.1.0³,¹¹.0⁵,⁹.0¹⁷,²¹]henicosa-1(21),3,5(9),10,17,19-hexaene-16,20-diol)

3D PDB for NP0240909 (14-methyl-2,6,8-trioxa-14-azapentacyclo[11.7.1.0³,¹¹.0⁵,⁹.0¹⁷,²¹]henicosa-1(21),3,5(9),10,17,19-hexaene-16,20-diol)

SMILES for NP0240909 (14-methyl-2,6,8-trioxa-14-azapentacyclo[11.7.1.0³,¹¹.0⁵,⁹.0¹⁷,²¹]henicosa-1(21),3,5(9),10,17,19-hexaene-16,20-diol)

INCHI for NP0240909 (14-methyl-2,6,8-trioxa-14-azapentacyclo[11.7.1.0³,¹¹.0⁵,⁹.0¹⁷,²¹]henicosa-1(21),3,5(9),10,17,19-hexaene-16,20-diol)

Structure for NP0240909 (14-methyl-2,6,8-trioxa-14-azapentacyclo[11.7.1.0³,¹¹.0⁵,⁹.0¹⁷,²¹]henicosa-1(21),3,5(9),10,17,19-hexaene-16,20-diol)

3D Structure for NP0240909 (14-methyl-2,6,8-trioxa-14-azapentacyclo[11.7.1.0³,¹¹.0⁵,⁹.0¹⁷,²¹]henicosa-1(21),3,5(9),10,17,19-hexaene-16,20-diol)