NP-MRD: Showing NP-Card for Sauvagnine (NP0070410)

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Record Information

Version

2.0

Created at

2022-04-28 15:48:00 UTC

Updated at

2022-04-28 15:48:00 UTC

NP-MRD ID

NP0070410

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sauvagnine

Description

Sauvagnine belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine. Sauvagnine is found in Corydalis claviculata. Based on a literature review very few articles have been published on Sauvagnine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282217482D          

 25 29  0  0  0  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8233    4.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877    5.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6672    5.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 10 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
  1 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
M  END

     RDKit          3D

 36 40  0  0  0  0  0  0  0  0999 V2000
    0.1860   -1.3571    1.6704 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4905   -0.9310    0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8268   -0.4121    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0645    0.1585   -1.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3294    0.6723   -1.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3529    0.6140   -0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277    0.0525    0.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551   -0.4714    1.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7742   -1.0125    2.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3309    0.1309    1.4935 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1176    1.1148    0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6867    1.0579   -0.5085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5061   -0.9439   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1951   -1.4867   -1.7300 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903   -1.5754   -2.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3485   -1.0923   -2.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7347   -0.5267   -1.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9880   -0.0297   -1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3355    0.5408    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3990    0.6176    1.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1323    0.1183    0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7699   -0.4526   -0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9814    1.2301    2.2666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3757    1.0536    2.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4926    1.1132    0.6753 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2979    0.2393   -1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    1.1220   -2.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179   -1.4266    2.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8129    2.1075    1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1927    0.9211    0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7932   -2.0251   -3.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0876   -1.1563   -3.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7213   -0.0906   -1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949    0.2010    1.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6760    0.0527    2.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9563    1.8720    2.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
  3  2  1  0
  2  1  2  0
  2 13  1  0
 13 22  1  0
 22 21  2  0
 21 20  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
 19 18  1  0
 18 17  2  0
 17 16  1  0
 16 15  2  0
 15 14  1  0
  7  8  1  0
 14 13  2  0
 12  6  1  0
 17 22  1  0
 19 20  2  0
  9 28  1  0
  4 26  1  0
  5 27  1  0
 11 29  1  0
 11 30  1  0
 21 34  1  0
 24 35  1  0
 24 36  1  0
 18 33  1  0
 16 32  1  0
 15 31  1  0
M  END


  Mrv1652304282217482D          

 25 29  0  0  0  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8233    4.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877    5.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6672    5.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 10 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
  1 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0070410

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=C(C=CC2=C1OCO2)C(=O)C1=C2C=C3OCOC3=CC2=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H11NO6/c20-16(10-1-2-12-18(17(10)21)25-8-22-12)15-11-6-14-13(23-7-24-14)5-9(11)3-4-19-15/h1-6,21H,7-8H2

> <INCHI_KEY>
RJZGNCBQQXPVEG-UHFFFAOYSA-N

> <FORMULA>
C18H11NO6

> <MOLECULAR_WEIGHT>
337.287

> <EXACT_MASS>
337.058637078

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
33.31657012813006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{2H-[1,3]dioxolo[4,5-g]isoquinoline-5-carbonyl}-2H-1,3-benzodioxol-4-ol

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
3.1831551223333334

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.379728118132909

> <JCHEM_PKA_STRONGEST_BASIC>
3.502992441895262

> <JCHEM_POLAR_SURFACE_AREA>
87.11000000000001

> <JCHEM_REFRACTIVITY>
84.06950000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{2H-[1,3]dioxolo[4,5-g]isoquinoline-5-carbonyl}-2H-1,3-benzodioxol-4-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.591   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.925   2.073   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       8.925   3.613   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.591   5.923   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.258   6.693   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.925   6.693   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.925   8.233   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.259   9.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.592   8.233   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.592   6.693   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.259   5.923   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      12.737   9.263   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.110  10.670   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.579  10.509   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       7.591   9.003   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
CONECT    1    2    6   22                                                  
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   11                                                       
CONECT   18   10                                                            
CONECT   19    2   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21    1                                                       
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₁₁NO₆

Average Mass

337.2870 Da

Monoisotopic Mass

337.05864 Da

IUPAC Name

5-{2H-[1,3]dioxolo[4,5-g]isoquinoline-5-carbonyl}-2H-1,3-benzodioxol-4-ol

Traditional Name

5-{2H-[1,3]dioxolo[4,5-g]isoquinoline-5-carbonyl}-2H-1,3-benzodioxol-4-ol

CAS Registry Number

Not Available

SMILES

OC1=C(C=CC2=C1OCO2)C(=O)C1=C2C=C3OCOC3=CC2=CC=N1

InChI Identifier

InChI=1S/C18H11NO6/c20-16(10-1-2-12-18(17(10)21)25-8-22-12)15-11-6-14-13(23-7-24-14)5-9(11)3-4-19-15/h1-6,21H,7-8H2

InChI Key

RJZGNCBQQXPVEG-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
Corydalis claviculata	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Not Available

Direct Parent

Isoquinolines and derivatives

Alternative Parents

Substituents

Isoquinoline
Benzodioxole
Pyridine carboxylic acid or derivatives
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Pyridine
Benzenoid
Heteroaromatic compound
Vinylogous acid
Ketone
Oxacycle
Acetal
Azacycle
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Aldehyde
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	2.21	ALOGPS
logP	3.18	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	7.38	ChemAxon
pKa (Strongest Basic)	3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	87.11 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	84.07 m³·mol⁻¹	ChemAxon
Polarizability	33.32 Å³	ChemAxon
Number of Rings	5	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

C00028973

Chemspider ID

8910990

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10735657

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Sauvagnine (NP0070410)

MOL for NP0070410 (Sauvagnine)

3D MOL for NP0070410 (Sauvagnine)

3D SDF for NP0070410 (Sauvagnine)

3D-SDF for NP0070410 (Sauvagnine)

PDB for NP0070410 (Sauvagnine)

3D PDB for NP0070410 (Sauvagnine)

SMILES for NP0070410 (Sauvagnine)

INCHI for NP0070410 (Sauvagnine)

Structure for NP0070410 (Sauvagnine)

3D Structure for NP0070410 (Sauvagnine)