NP-MRD: Showing NP-Card for Isogravacridonechlorine (NP0081095)

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Record Information

Version

2.0

Created at

2022-04-29 02:04:13 UTC

Updated at

2022-04-29 02:04:13 UTC

NP-MRD ID

NP0081095

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isogravacridonechlorine

Description

(2S)-2-[(2S)-1-chloro-2-hydroxypropan-2-yl]-5-hydroxy-11-methyl-1H,2H,6H,11H-furo[2,3-c]acridin-6-one belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety. Isogravacridonechlorine is found in Ruta chalepensis and Ruta graveolens . Based on a literature review very few articles have been published on (2S)-2-[(2S)-1-chloro-2-hydroxypropan-2-yl]-5-hydroxy-11-methyl-1H,2H,6H,11H-furo[2,3-c]acridin-6-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292204042D          

 25 28  0  0  1  0            999 V2000
    3.9939    2.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5501    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3006    0.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4948    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9386    1.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881    2.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6319    2.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8814    3.5279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8261    2.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5766    1.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    1.1688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    0.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7708    1.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2146    2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641    2.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2699    3.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5194    3.9601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5368    1.8697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449    1.0498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3632    0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0542    0.4936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6105    1.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6635   -0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865   -0.8684    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980   -0.1157    0.0000 C   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  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  9 16  2  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 20  1  0  0  0  0
 19 21  1  1  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  6  0  0  0
M  END

     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
    0.9291    1.7953   -0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5996    0.6475   -0.2204 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493    0.6787   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    1.8572   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0188    1.9116    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6765    0.8037    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9691   -0.3811    0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6114   -0.4431    0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9376   -1.6003    0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5854   -2.5893    1.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789   -1.6479    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936   -2.8140    0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4952   -3.9448    1.1176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922   -2.8033    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1563   -1.6849    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4653   -0.5084   -0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8973   -0.4814   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4743    0.4874   -0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7417   -0.0922    0.1151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0091    0.4185   -0.4572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1395   -0.4378    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9934    0.3314   -1.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2976    1.8196   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1249    3.0314   -0.5004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5291   -1.4619   -0.1992 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2518    1.5651   -1.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    2.5815   -0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592    2.3078   -1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1611    2.7619   -0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5132    2.8736   -0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7387    0.8197    0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4645   -1.2726    0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3351   -4.3114    1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311   -3.7322    0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694    1.4433   -0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    0.5424   -1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6594    0.0088    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1306   -0.0970   -0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9133   -1.4790   -0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0542   -0.4137    1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5290   -0.4898   -2.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4595    1.8727    1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3192    2.1272   -0.4216 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 25  1  0
 25 19  1  0
 19 18  1  0
 18 16  1  0
 16 17  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  6
 20 23  1  0
 23 24  1  0
 17  2  1  0
  8  3  1  0
 17 11  1  0
 16 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
 13 33  1  0
 14 34  1  0
 19 37  1  1
 18 35  1  0
 18 36  1  0
 21 38  1  0
 21 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 23 43  1  0
M  END


  Mrv1652304292204042D          

 25 28  0  0  1  0            999 V2000
    3.9939    2.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5501    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3006    0.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4948    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9386    1.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881    2.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6319    2.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8814    3.5279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8261    2.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5766    1.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    1.1688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    0.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7708    1.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2146    2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641    2.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2699    3.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5194    3.9601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5368    1.8697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449    1.0498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3632    0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0542    0.4936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6105    1.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6635   -0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865   -0.8684    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980   -0.1157    0.0000 C   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  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  9 16  2  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 20  1  0  0  0  0
 19 21  1  1  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0081095

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3O[C@@H](CC3=C12)[C@](C)(O)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C19H18ClNO4/c1-19(24,9-20)15-7-11-14(25-15)8-13(22)16-17(11)21(2)12-6-4-3-5-10(12)18(16)23/h3-6,8,15,22,24H,7,9H2,1-2H3/t15-,19+/m0/s1

> <INCHI_KEY>
PGOOUZZLZBIMRI-HNAYVOBHSA-N

> <FORMULA>
C19H18ClNO4

> <MOLECULAR_WEIGHT>
359.81

> <EXACT_MASS>
359.0924358

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
37.2428027921282

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(2S)-1-chloro-2-hydroxypropan-2-yl]-5-hydroxy-11-methyl-1H,2H,6H,11H-furo[2,3-c]acridin-6-one

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
3.726105437666666

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.265416737000841

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.080459142267516

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5575206997625015

> <JCHEM_POLAR_SURFACE_AREA>
70.00000000000001

> <JCHEM_REFRACTIVITY>
95.3263

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-1-chloro-2-hydroxypropan-2-yl]-5-hydroxy-11-methyl-1H,2H-furo[2,3-c]acridin-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       7.455   4.311   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.494   3.173   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.028   1.705   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.524   1.375   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.485   2.512   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.951   3.980   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.913   5.118   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.379   6.585   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.409   4.787   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.943   3.319   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       3.981   2.182   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       3.515   0.714   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.439   2.989   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.401   4.126   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.866   5.594   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.370   5.924   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.836   7.392   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.002   3.490   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.831   1.960   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.678   1.650   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.968   0.921   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.006   2.059   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.105  -0.117   0.000  0.00  0.00           C+0
HETATM   24 Cl   UNK     0      -2.775  -1.621   0.000  0.00  0.00          Cl+0
HETATM   25  C   UNK     0      -0.930  -0.216   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   16                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10    5   12                                                  
CONECT   12   11                                                            
CONECT   13   10   14   20                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15    9   17                                                  
CONECT   17   16                                                            
CONECT   18   14   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   13                                                       
CONECT   21   19   22   23   25                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   21                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₁₈ClNO₄

Average Mass

359.8100 Da

Monoisotopic Mass

359.09244 Da

IUPAC Name

(2S)-2-[(2S)-1-chloro-2-hydroxypropan-2-yl]-5-hydroxy-11-methyl-1H,2H,6H,11H-furo[2,3-c]acridin-6-one

Traditional Name

(2S)-2-[(2S)-1-chloro-2-hydroxypropan-2-yl]-5-hydroxy-11-methyl-1H,2H-furo[2,3-c]acridin-6-one

CAS Registry Number

Not Available

SMILES

CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3O[C@@H](CC3=C12)[C@](C)(O)CCl

InChI Identifier

InChI=1S/C19H18ClNO4/c1-19(24,9-20)15-7-11-14(25-15)8-13(22)16-17(11)21(2)12-6-4-3-5-10(12)18(16)23/h3-6,8,15,22,24H,7,9H2,1-2H3/t15-,19+/m0/s1

InChI Key

PGOOUZZLZBIMRI-HNAYVOBHSA-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
Ruta chalepensis	Plant	KNApSAcK
Ruta graveolens	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Acridones

Alternative Parents

Substituents

Acridone
Dihydroquinolone
Dihydroquinoline
Coumaran
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Pyridine
Heteroaromatic compound
Vinylogous amide
Vinylogous acid
Tertiary alcohol
Halohydrin
Chlorohydrin
Oxacycle
Azacycle
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Alkyl halide
Alkyl chloride
Alcohol
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	2.94	ALOGPS
logP	3.73	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	9.08	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	95.33 m³·mol⁻¹	ChemAxon
Polarizability	37.24 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

163033393

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Isogravacridonechlorine (NP0081095)

MOL for NP0081095 (Isogravacridonechlorine)

3D MOL for NP0081095 (Isogravacridonechlorine)

3D SDF for NP0081095 (Isogravacridonechlorine)

3D-SDF for NP0081095 (Isogravacridonechlorine)

PDB for NP0081095 (Isogravacridonechlorine)

3D PDB for NP0081095 (Isogravacridonechlorine)

SMILES for NP0081095 (Isogravacridonechlorine)

INCHI for NP0081095 (Isogravacridonechlorine)

Structure for NP0081095 (Isogravacridonechlorine)

3D Structure for NP0081095 (Isogravacridonechlorine)