NP-MRD: Showing NP-Card for 4,5,8-trimethoxy-16-methyl-9-oxa-16-azatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadeca-2(7),3,5,12-tetraene (NP0259357)

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Record Information

Version

2.0

Created at

2022-09-08 01:12:21 UTC

Updated at

2022-09-08 01:12:21 UTC

NP-MRD ID

NP0259357

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,5,8-trimethoxy-16-methyl-9-oxa-16-azatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadeca-2(7),3,5,12-tetraene

Description

4,5,8-Trimethoxy-16-methyl-9-oxa-16-azatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]Heptadeca-2,4,6,12-tetraene belongs to the class of organic compounds known as homolycorine-type amaryllidaceae alkaloids. These are amaryllidaceae alkaloids compounds containing the homolycorine skeleton, made up of a [3,4-g]benzopyranone ring due to the oxidation of the hydroxyl group at the C6. They are biogenetically formed through a restructuring of lycorine-type alkaloids. 4,5,8-trimethoxy-16-methyl-9-oxa-16-azatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadeca-2(7),3,5,12-tetraene is found in Hosta plantaginea, Hymenocallis littoralis, Lycoris aurea, Lycoris radiata, Narcissus munozii-garmendiae and Narcissus pseudonarcissus. 4,5,8-Trimethoxy-16-methyl-9-oxa-16-azatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]Heptadeca-2,4,6,12-tetraene is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
    5.3473    0.3263    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5148   -0.7806    0.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1318   -0.6621    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5592    0.5389    0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1582    0.6472    0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3961   -0.4474    0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127   -1.6504   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738   -1.7766   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0066   -2.9825   -0.4451 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1655   -4.0804   -0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0857   -0.3471    0.3908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3523    0.7207    1.4677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8003    0.9597    1.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4756    1.2310    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9734    0.8332   -0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4561    0.9826   -2.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0340   -0.3321   -2.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0581   -0.9214   -1.8289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4908   -2.1762   -1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6963    0.0782   -0.8777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8314    1.8945    0.8720 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455    1.9343    0.9872 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9097    2.3441    2.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914    3.5486    2.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3957   -0.0318    0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0914    0.7642    1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2185    1.0705   -0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1266    1.4233    0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829   -2.4870   -0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571   -4.1868    0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294   -3.8973   -1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -5.0265   -0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361   -1.3159    0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7832    0.4680    2.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661    0.0901    2.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8894    1.8743    2.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4147    1.7786    0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5441    1.1560   -2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9614    1.8365   -2.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5703   -0.0938   -3.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9149   -0.9787   -2.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6669   -2.9101   -1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9285   -2.1439   -0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3128   -2.5396   -1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9661    0.7672   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9428    2.7154    0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8765    3.8619    3.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9399    4.3700    1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5051    3.5529    1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 23  1  0
 23 22  1  0
 22 21  1  0
 21 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 11  1  0
 11  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8  3  2  0
  3  2  1  0
  2  1  1  0
  3  4  1  0
  4  5  2  0
  5 22  1  0
 11 12  1  0
  5  6  1  0
 20 15  1  0
 24 47  1  0
 24 48  1  0
 24 49  1  0
 22 46  1  6
 12 34  1  1
 13 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  6
 11 33  1  1
  7 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
M  END


  Mrv1533004251506562D          

 24 27  0  0  0  0            999 V2000
   -0.6378    2.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948    2.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7897    2.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5222    2.4403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2171    1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9497    2.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    1.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070    1.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1943    0.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8247   -0.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0090   -0.0871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296   -0.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8745    0.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1795    1.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4470    0.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094   -0.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393   -1.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0933   -1.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0181    0.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506   -0.3465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7882   -1.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0195    0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7521    1.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  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  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
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
  3 24  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0259357

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1OC2CC=C3CCN(C)C3C2C2=CC(OC)=C(OC)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H25NO4/c1-20-8-7-11-5-6-14-17(18(11)20)12-9-15(21-2)16(22-3)10-13(12)19(23-4)24-14/h5,9-10,14,17-19H,6-8H2,1-4H3

> <INCHI_KEY>
ABEASKLJNCROIZ-UHFFFAOYSA-N

> <FORMULA>
C19H25NO4

> <MOLECULAR_WEIGHT>
331.412

> <EXACT_MASS>
331.178358289

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
36.86963592048185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5,8-trimethoxy-16-methyl-9-oxa-16-azatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadeca-2,4,6,12-tetraene

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
2.0647830239999996

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.257931114888542

> <JCHEM_POLAR_SURFACE_AREA>
40.160000000000004

> <JCHEM_REFRACTIVITY>
92.6659

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,8-trimethoxy-16-methyl-9-oxa-16-azatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadeca-2,4,6,12-tetraene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -1.191   3.968   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.177   4.677   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.474   3.847   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.841   4.555   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.139   3.725   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.506   4.434   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.803   3.604   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.733   2.065   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.829   0.984   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.139  -0.393   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       5.617  -0.163   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       4.535  -1.259   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.366   1.357   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.068   2.187   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.701   1.478   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.631  -0.060   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.263  -0.768   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.193  -2.307   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.174  -3.015   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.034   0.062   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.401  -0.647   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.471  -2.185   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.036   1.600   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.404   2.308   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    8   14                                                  
CONECT   14   13    5   15                                                  
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24                                                       
CONECT   24   23    3   15                                                  
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₅NO₄

Average Mass

331.4120 Da

Monoisotopic Mass

331.17836 Da

IUPAC Name

4,5,8-trimethoxy-16-methyl-9-oxa-16-azatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadeca-2,4,6,12-tetraene

Traditional Name

4,5,8-trimethoxy-16-methyl-9-oxa-16-azatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadeca-2,4,6,12-tetraene

CAS Registry Number

Not Available

SMILES

COC1OC2CC=C3CCN(C)C3C2C2=CC(OC)=C(OC)C=C12

InChI Identifier

InChI=1S/C19H25NO4/c1-20-8-7-11-5-6-14-17(18(11)20)12-9-15(21-2)16(22-3)10-13(12)19(23-4)24-14/h5,9-10,14,17-19H,6-8H2,1-4H3

InChI Key

ABEASKLJNCROIZ-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
Hosta plantaginea	LOTUS Database	35616633
Hymenocallis littoralis	LOTUS Database	35616633
Lycoris aurea	LOTUS Database	35616633
Lycoris radiata	LOTUS Database	35616633
Narcissus munozii-garmendiae	LOTUS Database	35616633
Narcissus pseudonarcissus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as homolycorine-type amaryllidaceae alkaloids. These are amaryllidaceae alkaloids compounds containing the homolycorine skeleton, made up of a [3,4-g]benzopyranone ring due to the oxidation of the hydroxyl group at the C6. They are biogenetically formed through a restructuring of lycorine-type alkaloids.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Amaryllidaceae alkaloids

Sub Class

Homolycorine-type amaryllidaceae alkaloids

Direct Parent

Homolycorine-type amaryllidaceae alkaloids

Alternative Parents

Substituents

Homolycorine skeleton
Benzopyran
Isochromane
2-benzopyran
Indole or derivatives
Anisole
Alkyl aryl ether
Aralkylamine
N-alkylpyrrolidine
Benzenoid
Pyrrolidine
Tertiary aliphatic amine
Tertiary amine
Ether
Azacycle
Acetal
Oxacycle
Organoheterocyclic compound
Amine
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.93	ALOGPS
logP	2.06	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Basic)	8.26	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.16 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	92.67 m³·mol⁻¹	ChemAxon
Polarizability	36.87 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

15582595

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,5,8-trimethoxy-16-methyl-9-oxa-16-azatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadeca-2(7),3,5,12-tetraene (NP0259357)

MOL for NP0259357 (4,5,8-trimethoxy-16-methyl-9-oxa-16-azatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadeca-2(7),3,5,12-tetraene)

3D MOL for NP0259357 (4,5,8-trimethoxy-16-methyl-9-oxa-16-azatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadeca-2(7),3,5,12-tetraene)

3D SDF for NP0259357 (4,5,8-trimethoxy-16-methyl-9-oxa-16-azatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadeca-2(7),3,5,12-tetraene)

3D-SDF for NP0259357 (4,5,8-trimethoxy-16-methyl-9-oxa-16-azatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadeca-2(7),3,5,12-tetraene)

PDB for NP0259357 (4,5,8-trimethoxy-16-methyl-9-oxa-16-azatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadeca-2(7),3,5,12-tetraene)

3D PDB for NP0259357 (4,5,8-trimethoxy-16-methyl-9-oxa-16-azatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadeca-2(7),3,5,12-tetraene)

SMILES for NP0259357 (4,5,8-trimethoxy-16-methyl-9-oxa-16-azatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadeca-2(7),3,5,12-tetraene)

INCHI for NP0259357 (4,5,8-trimethoxy-16-methyl-9-oxa-16-azatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadeca-2(7),3,5,12-tetraene)

Structure for NP0259357 (4,5,8-trimethoxy-16-methyl-9-oxa-16-azatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadeca-2(7),3,5,12-tetraene)

3D Structure for NP0259357 (4,5,8-trimethoxy-16-methyl-9-oxa-16-azatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadeca-2(7),3,5,12-tetraene)