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Showing NP-Card for 1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-3,5(16),7,9,12,14-hexaene-2,11-dione (NP0191695)

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Record Information
Version2.0
Created at2022-09-04 08:44:02 UTC
Updated at2022-09-04 08:44:02 UTC
NP-MRD IDNP0191695
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-3,5(16),7,9,12,14-hexaene-2,11-dione
Description1,6-Diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]Hexadeca-3,5(16),7,9,12,14-hexaene-2,11-dione belongs to the class of organic compounds known as indolonaphthyridine alkaloids. These are a numerous and relatively straightforward subgroup of the b-carbolines, e.G. Canthin-6-one, in which an additional C3 unit is attached between C-1 and the indole nitrogen to form an additional ring. The group includes a few dimeric examples, such as Haplophytine. 1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-3,5(16),7,9,12,14-hexaene-2,11-dione is found in Amaroria soulameoides, Brucea antidysenterica, Brucea javanica, Brucea mollis, Eurycoma longifolia, Picrasma quassioides and Pierreodendron africanum. 1,6-Diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]Hexadeca-3,5(16),7,9,12,14-hexaene-2,11-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0191695 (1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-3,5(16),7,9,12,14-hexaene-2,11-dione)


  Mrv1533004261514442D          

 18 21  0  0  0  0            999 V2000
    2.5314    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4695   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9175    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214    0.5840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050    1.5105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1724    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9794    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188    2.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0862    2.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349    2.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0023    2.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  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  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
  1 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 18  1  0  0  0  0
M  END
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3D MOL for NP0191695 (1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-3,5(16),7,9,12,14-hexaene-2,11-dione)

     RDKit          3D

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.9326    2.0555   -0.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6586    0.8397   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885   -0.0786   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745   -1.4035   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492   -1.8287    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0116   -0.9310    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3510    0.4258   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524    1.0974   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2459    2.4342   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5918    2.7220   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5504    1.7513   -0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026    0.4553    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1323   -0.5775    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5871   -1.8505    0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146   -2.0774    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7258   -3.2266    0.1531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3346   -1.0515    0.0526 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8636    0.1819    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7135    0.2331   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1122   -2.2039   -0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7933   -2.8759    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256    3.1815   -0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009    3.7773   -0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5572    2.0209    0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1806   -0.3666    0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2756   -2.7041    0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  2  0
 15 14  1  0
 14 13  2  0
 13 12  1  0
 12 18  2  0
 18 17  1  0
 17  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  2  0
  2  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 17 15  1  0
  7  6  1  0
 11 12  1  0
  8 18  1  0
 14 26  1  0
 13 25  1  0
  5 21  1  0
  4 20  1  0
  3 19  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
M  END
Download

3D SDF for NP0191695 (1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-3,5(16),7,9,12,14-hexaene-2,11-dione)


  Mrv1533004261514442D          

 18 21  0  0  0  0            999 V2000
    2.5314    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4695   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9175    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214    0.5840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050    1.5105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1724    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9794    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188    2.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0862    2.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349    2.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0023    2.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  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  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
  1 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0191695

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=C1C=CC2=C3N1C1=CC=CC(=O)C1=C3C=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C14H8N2O2/c17-11-3-1-2-10-13(11)8-6-7-15-9-4-5-12(18)16(10)14(8)9/h1-7,15H

> <INCHI_KEY>
IZNXKZBIIFOWPU-UHFFFAOYSA-N

> <FORMULA>
C14H8N2O2

> <MOLECULAR_WEIGHT>
236.23

> <EXACT_MASS>
236.058577506

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
23.62681322693362

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-3,5(16),7,9,12,14-hexaene-2,11-dione

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
-0.036961551333333384

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.650882945705963

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5633710816984605

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
72.63350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-3,5(16),7,9,12,14-hexaene-2,11-dione

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0191695 (1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-3,5(16),7,9,12,14-hexaene-2,11-dione)

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PDB for NP0191695 (1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-3,5(16),7,9,12,14-hexaene-2,11-dione)
HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       4.725   1.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.249  -0.374   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.743  -0.695   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.267  -2.159   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.713   0.450   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.173   0.450   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.858  -0.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.364  -0.374   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -2.840   1.090   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -1.810   2.235   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.303   1.914   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.943   2.820   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.189   1.914   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.695   2.235   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.782   4.351   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.028   5.256   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.625   4.978   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.871   4.072   0.000  0.00  0.00           C+0
CONECT    1    2   14                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   13                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10    6   12                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12    5   14                                                  
CONECT   14   13    1                                                       
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   10                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   42    0
END

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3D PDB for NP0191695 (1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-3,5(16),7,9,12,14-hexaene-2,11-dione)
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SMILES for NP0191695 (1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-3,5(16),7,9,12,14-hexaene-2,11-dione)
O=C1C=CC2=C3N1C1=CC=CC(=O)C1=C3C=CN2
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INCHI for NP0191695 (1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-3,5(16),7,9,12,14-hexaene-2,11-dione)
InChI=1S/C14H8N2O2/c17-11-3-1-2-10-13(11)8-6-7-15-9-4-5-12(18)16(10)14(8)9/h1-7,15H
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SynonymsNot Available
Chemical FormulaC14H8N2O2
Average Mass236.2300 Da
Monoisotopic Mass236.05858 Da
IUPAC Name1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-3,5(16),7,9,12,14-hexaene-2,11-dione
Traditional Name1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-3,5(16),7,9,12,14-hexaene-2,11-dione
CAS Registry NumberNot Available
SMILES
O=C1C=CC2=C3N1C1=CC=CC(=O)C1=C3C=CN2
InChI Identifier
InChI=1S/C14H8N2O2/c17-11-3-1-2-10-13(11)8-6-7-15-9-4-5-12(18)16(10)14(8)9/h1-7,15H
InChI KeyIZNXKZBIIFOWPU-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Amaroria soulameoidesLOTUS Database
Brucea antidysentericaLOTUS Database
Brucea javanicaLOTUS Database
Brucea mollisLOTUS Database
Eurycoma longifoliaLOTUS Database
Picrasma quassioidesLOTUS Database
Pierreodendron africanumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indolonaphthyridine alkaloids. These are a numerous and relatively straightforward subgroup of the b-carbolines, e.G. Canthin-6-one, in which an additional C3 unit is attached between C-1 and the indole nitrogen to form an additional ring. The group includes a few dimeric examples, such as Haplophytine.
KingdomOrganic compounds  
Super ClassAlkaloids and derivatives  
ClassIndolonaphthyridine alkaloids  
Sub ClassNot Available
Direct ParentIndolonaphthyridine alkaloids  
Alternative Parents
Substituents
  • Indolo[3,2-1de][1,5]naphthyridine
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  • Beta-carboline
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  • Pyridoindole
    • 

  • Naphthyridine
    • 

  • Indole
    • 

  • Indole or derivatives
    • 

  • Indolizine
    • 

  • Pyrrolopyridine
    • 

  • Pyridinone
    • 

  • Pyridine
    • 

  • Benzenoid
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous amide
    • 

  • Pyrrole
    • 

  • Lactam
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.29ALOGPS
logP-0.037ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)14.65ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.41 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity72.63 m³·mol⁻¹ChemAxon
Polarizability23.63 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound337601  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]