NP-MRD: Showing NP-Card for Gravacridontriol (NP0083543)

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Record Information

Version

2.0

Created at

2022-04-29 04:33:19 UTC

Updated at

2022-04-29 04:33:19 UTC

NP-MRD ID

NP0083543

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Gravacridontriol

Description

Gravacridonetriol 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. Gravacridonetriol is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Gravacridonetriol has been detected, but not quantified in, herbs and spices. Gravacridontriol is found in Ruta graveolens and Thamnosma montana. This could make gravacridonetriol a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241211322D          

 26 29  0  0  0  0            999 V2000
    0.4041    0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -0.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5661   -1.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945   -1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4557   -0.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900    0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900    1.0109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706   -2.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3236   -2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041   -2.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5661   -3.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751   -3.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9416   -2.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796   -2.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0512   -1.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893   -1.0923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557   -0.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9416   -1.6580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    3.5193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041    2.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706    1.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6177    2.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6467    2.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
    1.0894    0.3376    2.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577    0.0891    0.9972 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    0.4489    0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847    1.1190    1.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0021    1.5002    1.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6168    1.2261    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8857    0.5574   -0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877    0.1813   -0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939   -0.4623   -1.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4435   -0.7199   -2.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882   -0.8182   -1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9246   -1.4481   -2.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5839   -1.7196   -3.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867   -1.8122   -1.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014   -1.5382   -0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.8927    0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540   -0.5431    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3140   -0.7502    1.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6646   -0.9262    0.6120 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2042    0.3366    0.0565 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3196    1.0496   -0.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8645    1.2109    1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0044    1.8646    1.9205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3429   -0.1235   -0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7850   -0.9101   -1.8861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3272   -1.8282   -0.4340 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8921    0.3694    3.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    1.2564    2.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897   -0.6084    2.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2341    1.3746    2.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5169    2.0173    2.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6333    1.5018    0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3254    0.3076   -1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316   -2.1750   -4.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8867   -2.3131   -2.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639   -1.5991    2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203    0.2467    1.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4232   -1.4217    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8428    1.8257   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6356    0.6130    1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4697    2.0280    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8958    2.8413    1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0020   -0.7582   -0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8887    0.7578   -1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3454   -1.6927   -2.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  8  2  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 17  2  0
 17 16  1  0
 16 15  2  0
 15 26  1  0
 26 19  1  0
 19 18  1  0
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 20 24  1  0
 24 25  1  0
 15 14  1  0
 14 12  2  0
 12 13  1  0
 17  2  1  0
 18 16  1  0
  4  3  1  0
 12 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  7 33  1  0
  6 32  1  0
  5 31  1  0
  4 30  1  0
 19 38  1  1
 18 36  1  0
 18 37  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
 14 35  1  0
 13 34  1  0
M  END


  Mrv0541 02241211322D          

 26 29  0  0  0  0            999 V2000
    0.4041    0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -0.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5661   -1.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945   -1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4557   -0.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900    0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900    1.0109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706   -2.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3236   -2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041   -2.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5661   -3.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751   -3.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9416   -2.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796   -2.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0512   -1.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893   -1.0923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557   -0.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9416   -1.6580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    3.5193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041    2.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706    1.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6177    2.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6467    2.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0083543

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C2=C(C=CC=C2)C(=O)C2=C1C1=C(OC(C1)C(O)(CO)CO)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C19H19NO6/c1-20-12-5-3-2-4-10(12)18(24)16-13(23)7-14-11(17(16)20)6-15(26-14)19(25,8-21)9-22/h2-5,7,15,21-23,25H,6,8-9H2,1H3

> <INCHI_KEY>
GJDBWKOONRHBIM-UHFFFAOYSA-N

> <FORMULA>
C19H19NO6

> <MOLECULAR_WEIGHT>
357.3573

> <EXACT_MASS>
357.121237345

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
36.957252484466544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
1.324603615

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.307201339633771

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.275607940913696

> <JCHEM_PKA_STRONGEST_BASIC>
-3.138885023330033

> <JCHEM_POLAR_SURFACE_AREA>
110.46000000000001

> <JCHEM_REFRACTIVITY>
93.81899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.754   1.132   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.151  -0.076   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.151  -1.585   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.057  -2.642   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.416  -2.189   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.717  -0.681   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.661   0.377   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.661   1.887   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.151   2.340   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.812  -5.210   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.604  -4.152   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.754  -4.605   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.057  -6.117   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.567  -6.569   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.624  -5.512   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.322  -4.002   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.962  -3.549   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       1.660  -2.039   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       2.717  -0.981   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.624  -3.095   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.151   6.569   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.754   5.362   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.302   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.812   3.397   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.020   4.304   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.207   4.304   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6   20                                                  
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    1    8   23                                                  
CONECT   10   11                                                            
CONECT   11    4   10   12                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   18                                                  
CONECT   18    3   17   19                                                  
CONECT   19   18                                                            
CONECT   20    5                                                            
CONECT   21   22                                                            
CONECT   22   21   23                                                       
CONECT   23    9   22   24   26                                             
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

View in JSmol

Synonyms

Value	Source
2-[1,2-Dihydroxy-1-(hydroxymethyl)ethyl]-1,11-dihydro-5-hydroxy-11-methylfuro[2,3-c]acridin-6(2H)-one	HMDB

Chemical Formula

C₁₉H₁₉NO₆

Average Mass

357.3573 Da

Monoisotopic Mass

357.12124 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CN1C2=C(C=CC=C2)C(=O)C2=C1C1=C(OC(C1)C(O)(CO)CO)C=C2O

InChI Identifier

InChI=1S/C19H19NO6/c1-20-12-5-3-2-4-10(12)18(24)16-13(23)7-14-11(17(16)20)6-15(26-14)19(25,8-21)9-22/h2-5,7,15,21-23,25H,6,8-9H2,1H3

InChI Key

GJDBWKOONRHBIM-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
Ruta graveolens	Plant	KNApSAcK
Thamnosma montana	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
Pyridine
Benzenoid
Heteroaromatic compound
Tertiary alcohol
Vinylogous amide
Vinylogous acid
Oxacycle
Ether
Polyol
Azacycle
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organic nitrogen compound
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	0.85	ALOGPS
logP	1.32	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	10.28	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	110.46 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	93.82 m³·mol⁻¹	ChemAxon
Polarizability	36.96 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

HMDB0029330

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB000391

KNApSAcK ID

Not Available

Chemspider ID

10202285

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21586648

PDB ID

Not Available

ChEBI ID

666910

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Gravacridontriol (NP0083543)

MOL for NP0083543 (Gravacridontriol)

3D MOL for NP0083543 (Gravacridontriol)

3D SDF for NP0083543 (Gravacridontriol)

3D-SDF for NP0083543 (Gravacridontriol)

PDB for NP0083543 (Gravacridontriol)

3D PDB for NP0083543 (Gravacridontriol)

SMILES for NP0083543 (Gravacridontriol)

INCHI for NP0083543 (Gravacridontriol)

Structure for NP0083543 (Gravacridontriol)

3D Structure for NP0083543 (Gravacridontriol)