NP-MRD: Showing NP-Card for Homomoschatoline (NP0068035)

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Record Information

Version

2.0

Created at

2022-04-28 12:55:28 UTC

Updated at

2022-04-28 12:55:28 UTC

NP-MRD ID

NP0068035

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Homomoschatoline

Description

14,15,16-Trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]Heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof. Homomoschatoline is found in Abuta rufescens, Abuta sp. , Annickia polycarpa, Annona acuminata, Annona ambotay, Annona foetida, Annona neosericea, Aquilegia oxysepala, Artabotrys hexapetalus, Artabotrys uncinatus , Cananga odorata, Duguetia vollicola, Enantia chlorantha , Fissistigma oldhamii, Greenwayodendron oliveri, Guatteria amplifolia, Guatteria blepharophylla, Guatteria dielsiana, Guatteria diospyroides, Guatteria saffordiana, Guatteria tonduzii, Licaria armeniaca, Limacia oblonga (Miers) Hook.& Thoms., Liriodendron tulipifera, Neostenanthera gabonensis, Piptostigma fugax, Polyalthia insignis, Polyalthia microtus, Pseudoxandra cuspidata, Telitoxicum glaziovii Moldenke, Triclisia patens Oliv., Unonopsis guatterioides, Xylopia aethiopica , Xylopia brasiliensis, Xylopia championi, Xylopia championii and Xylopia parvifolia. 14,15,16-Trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]Heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 39 42  0  0  0  0  0  0  0  0999 V2000
    3.1775   -2.3364   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4540   -1.7286    0.6753 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601   -0.6971    0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987   -1.0193    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1170   -2.3620    0.3496 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0843   -3.0771   -0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6874    0.0009    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820    1.3405    0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381    2.4084    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7274    3.7133    0.3261 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5729    3.9687    0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4698    2.9363    0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0691    1.6164    0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907    0.6009    0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3139    0.9277    0.7942 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2178    1.1245   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5649    2.2124    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3822    3.1661    0.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0358    0.8313    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4096    0.6423    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8757   -0.6479    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0187   -1.6991    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6241   -1.5169    0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1374   -0.2351    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7613   -2.0683   -1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1147   -3.4367   -0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619   -2.0934   -0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8684   -3.5563   -1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523   -2.3405   -1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215   -3.9048   -0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9111    4.9857    0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5164    3.1543    0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9201    1.9648   -0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    1.3136   -1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    0.2318   -0.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0718    1.4838   -0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9502   -0.7927   -0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3712   -2.7201    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341   -2.3915    0.3529 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  6  1  0
  4  7  1  0
  7  8  2  0
  8 13  1  0
 13 12  1  0
 12 11  2  0
 11 10  1  0
 10  9  2  0
  9 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14  3  1  0
 24  7  1  0
  9  8  1  0
 24 19  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  6 28  1  0
  6 29  1  0
  6 30  1  0
 12 32  1  0
 11 31  1  0
 20 36  1  0
 21 37  1  0
 22 38  1  0
 23 39  1  0
 16 33  1  0
 16 34  1  0
 16 35  1  0
M  END


  Mrv1533004241518052D          

 24 27  0  0  0  0            999 V2000
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  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
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
  7 24  2  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0068035

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C2=C3C(C=CN=C3C(=O)C3=CC=CC=C23)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C19H15NO4/c1-22-17-12-8-9-20-15-13(12)14(18(23-2)19(17)24-3)10-6-4-5-7-11(10)16(15)21/h4-9H,1-3H3

> <INCHI_KEY>
WXGQWNXTPSGPIX-UHFFFAOYSA-N

> <FORMULA>
C19H15NO4

> <MOLECULAR_WEIGHT>
321.332

> <EXACT_MASS>
321.100107967

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
33.29820701630578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
2.791219257666667

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.017393756148048

> <JCHEM_POLAR_SURFACE_AREA>
57.650000000000006

> <JCHEM_REFRACTIVITY>
89.0226

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O-methylmoschatoline

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8   24                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20    3   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   20    7   16                                                  
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

View in JSmol

Synonyms

Value	Source
O-Methyl-moschatoline	ChEMBL
O-Methylmoschatoline	ChEMBL, MeSH

Chemical Formula

C₁₉H₁₅NO₄

Average Mass

321.3320 Da

Monoisotopic Mass

321.10011 Da

IUPAC Name

14,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one

Traditional Name

O-methylmoschatoline

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C2=C3C(C=CN=C3C(=O)C3=CC=CC=C23)=C1OC

InChI Identifier

InChI=1S/C19H15NO4/c1-22-17-12-8-9-20-15-13(12)14(18(23-2)19(17)24-3)10-6-4-5-7-11(10)16(15)21/h4-9H,1-3H3

InChI Key

WXGQWNXTPSGPIX-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Abuta rufescens	LOTUS Database	35616633
Abuta sp.	Plant	KNApSAcK
Annickia polycarpa	LOTUS Database	35616633
Annona acuminata	LOTUS Database	35616633
Annona ambotay	LOTUS Database	35616633
Annona foetida	Plant	KNApSAcK
Annona neosericea	LOTUS Database	35616633
Aquilegia oxysepala	LOTUS Database	35616633
Artabotrys hexapetalus	LOTUS Database	35616633
Artabotrys uncinatus	Plant	KNApSAcK
Cananga odorata	LOTUS Database	35616633
Duguetia vollicola	Plant	KNApSAcK
Enantia chlorantha	Plant	KNApSAcK
Fissistigma oldhamii	Plant	KNApSAcK
Greenwayodendron oliveri	LOTUS Database	35616633
Guatteria amplifolia	LOTUS Database	35616633
Guatteria blepharophylla	LOTUS Database	35616633
Guatteria dielsiana	Plant	KNApSAcK
Guatteria diospyroides	LOTUS Database	35616633
Guatteria saffordiana	LOTUS Database	35616633
Guatteria tonduzii	Plant	KNApSAcK
Licaria armeniaca	LOTUS Database	35616633
Limacia oblonga (Miers) Hook.& Thoms.	Plant	KNApSAcK
Liriodendron tulipifera	LOTUS Database	35616633
Neostenanthera gabonensis	LOTUS Database	35616633
Piptostigma fugax	Plant	KNApSAcK
Polyalthia insignis	Plant	KNApSAcK
Polyalthia microtus	LOTUS Database	35616633
Pseudoxandra cuspidata	LOTUS Database	35616633
Telitoxicum glaziovii Moldenke	Plant	KNApSAcK
Triclisia patens Oliv.	Plant	KNApSAcK
Unonopsis guatterioides	LOTUS Database	35616633
Xylopia aethiopica	Plant	KNApSAcK
Xylopia brasiliensis	Plant	KNApSAcK
Xylopia championi	Plant	KNApSAcK
Xylopia championii	Plant	KNApSAcK
Xylopia parvifolia	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Aporphines

Sub Class

Not Available

Direct Parent

Aporphines

Alternative Parents

Substituents

Aporphine
Benzoquinoline
Phenanthrene
Isoquinoline
Naphthalene
Quinoline
Anisole
Aryl ketone
Alkyl aryl ether
Pyridine
Benzenoid
Heteroaromatic compound
Ketone
Azacycle
Ether
Organoheterocyclic compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen 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
logP	3.1	ALOGPS
logP	2.79	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	3.02	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	57.65 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	89.02 m³·mol⁻¹	ChemAxon
Polarizability	33.3 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Homomoschatoline (NP0068035)

MOL for NP0068035 (Homomoschatoline)

3D MOL for NP0068035 (Homomoschatoline)

3D SDF for NP0068035 (Homomoschatoline)

3D-SDF for NP0068035 (Homomoschatoline)

PDB for NP0068035 (Homomoschatoline)

3D PDB for NP0068035 (Homomoschatoline)

SMILES for NP0068035 (Homomoschatoline)

INCHI for NP0068035 (Homomoschatoline)

Structure for NP0068035 (Homomoschatoline)

3D Structure for NP0068035 (Homomoschatoline)