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Showing NP-Card for Gravacridonediolacetate (NP0338272)

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Record Information
Version2.0
Created at2024-09-11 14:40:40 UTC
Updated at2024-09-11 14:40:41 UTC
NP-MRD IDNP0338272
Secondary Accession NumbersNone
Natural Product Identification
Common NameGravacridonediolacetate
DescriptionGravacridonediolacetate 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. Based on a literature review very few articles have been published on Gravacridonediolacetate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338272 (Gravacridonediolacetate)


  Mrv2104 05262317122D          

 28 31  0  0  0  0            999 V2000
   -1.2077    3.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398    3.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5210    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1879    1.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9384    2.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6317    0.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1326    2.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010    2.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1019    0.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    3.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4214    3.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8259    1.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086    1.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5764    1.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9077   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524    0.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929    2.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4639    0.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2144    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2697    0.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836    2.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7706    2.0041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2443    4.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1573   -0.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5193   -0.3549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0274    2.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    2.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010    1.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 11  1  1  0  0  0  0
 12  6  2  0  0  0  0
 13  8  1  0  0  0  0
 14  7  2  0  0  0  0
 14 12  1  0  0  0  0
 15  9  2  0  0  0  0
 16  9  1  0  0  0  0
 16 13  2  0  0  0  0
 17  8  1  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 19 18  2  0  0  0  0
 20 12  1  0  0  0  0
 20 18  1  0  0  0  0
 21  2  1  0  0  0  0
 21 10  1  0  0  0  0
 21 17  1  0  0  0  0
 22  3  1  0  0  0  0
 22 14  1  0  0  0  0
 22 19  1  0  0  0  0
 23 11  2  0  0  0  0
 24 15  1  0  0  0  0
 25 20  2  0  0  0  0
 26 21  1  0  0  0  0
 27 10  1  0  0  0  0
 27 11  1  0  0  0  0
 28 16  1  0  0  0  0
 28 17  1  0  0  0  0
M  END
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3D MOL for NP0338272 (Gravacridonediolacetate)

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3D SDF for NP0338272 (Gravacridonediolacetate)

  Mrv2104 05262317122D          

 28 31  0  0  0  0            999 V2000
   -1.2077    3.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398    3.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5210    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1879    1.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9384    2.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6317    0.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1326    2.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010    2.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1019    0.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    3.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4214    3.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8259    1.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086    1.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5764    1.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9077   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524    0.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929    2.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4639    0.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2144    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2697    0.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836    2.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7706    2.0041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2443    4.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1573   -0.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5193   -0.3549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0274    2.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    2.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010    1.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 11  1  1  0  0  0  0
 12  6  2  0  0  0  0
 13  8  1  0  0  0  0
 14  7  2  0  0  0  0
 14 12  1  0  0  0  0
 15  9  2  0  0  0  0
 16  9  1  0  0  0  0
 16 13  2  0  0  0  0
 17  8  1  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 19 18  2  0  0  0  0
 20 12  1  0  0  0  0
 20 18  1  0  0  0  0
 21  2  1  0  0  0  0
 21 10  1  0  0  0  0
 21 17  1  0  0  0  0
 22  3  1  0  0  0  0
 22 14  1  0  0  0  0
 22 19  1  0  0  0  0
 23 11  2  0  0  0  0
 24 15  1  0  0  0  0
 25 20  2  0  0  0  0
 26 21  1  0  0  0  0
 27 10  1  0  0  0  0
 27 11  1  0  0  0  0
 28 16  1  0  0  0  0
 28 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338272

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C2=CC=CC=C2C(=O)C2=C1C1=C(OC(C1)C(C)(O)COC(C)=O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1/C21H21NO6/c1-11(23)27-10-21(2,26)17-8-13-16(28-17)9-15(24)18-19(13)22(3)14-7-5-4-6-12(14)20(18)25/h4-7,9,17,24,26H,8,10H2,1-3H3

> <INCHI_KEY>
HPCOINMYMUXGLS-UHFFFAOYNA-N

> <FORMULA>
C21H21NO6

> <MOLECULAR_WEIGHT>
383.4

> <EXACT_MASS>
383.1368874

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.978866748332926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-2-{5-hydroxy-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-2-yl}propyl acetate

> <JCHEM_LOGP>
2.8126389919999992

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.24260166094436

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.08021303991982

> <JCHEM_PKA_STRONGEST_BASIC>
-3.567500676105888

> <JCHEM_POLAR_SURFACE_AREA>
96.30000000000001

> <JCHEM_REFRACTIVITY>
101.42679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-2-{5-hydroxy-11-methyl-6-oxo-1H,2H-furo[2,3-c]acridin-2-yl}propyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338272 (Gravacridonediolacetate)
Download
PDB for NP0338272 (Gravacridonediolacetate)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -2.254   6.146   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.994   6.139   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.439   5.209   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.417   2.749   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.952   4.217   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.379   1.612   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.448   4.548   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.602   4.273   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.790   0.329   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.819   6.040   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.787   6.612   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.875   1.943   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.363   2.934   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.409   3.411   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.294  -0.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.324   1.797   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.093   3.963   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.333   1.136   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.867   2.604   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.837   0.805   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.956   5.002   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       8.905   3.741   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0      -0.456   8.116   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.760  -1.469   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.303  -0.662   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.918   3.864   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.351   5.574   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       3.922   2.433   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   21                                                            
CONECT    3   22                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4   12                                                       
CONECT    7    5   14                                                       
CONECT    8   13   17                                                       
CONECT    9   15   16                                                       
CONECT   10   21   27                                                       
CONECT   11    1   23   27                                                  
CONECT   12    6   14   20                                                  
CONECT   13    8   16   19                                                  
CONECT   14    7   12   22                                                  
CONECT   15    9   18   24                                                  
CONECT   16    9   13   28                                                  
CONECT   17    8   21   28                                                  
CONECT   18   15   19   20                                                  
CONECT   19   13   18   22                                                  
CONECT   20   12   18   25                                                  
CONECT   21    2   10   17   26                                             
CONECT   22    3   14   19                                                  
CONECT   23   11                                                            
CONECT   24   15                                                            
CONECT   25   20                                                            
CONECT   26   21                                                            
CONECT   27   10   11                                                       
CONECT   28   16   17                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

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3D PDB for NP0338272 (Gravacridonediolacetate)
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SMILES for NP0338272 (Gravacridonediolacetate)
CN1C2=CC=CC=C2C(=O)C2=C1C1=C(OC(C1)C(C)(O)COC(C)=O)C=C2O
Download
INCHI for NP0338272 (Gravacridonediolacetate)
InChI=1/C21H21NO6/c1-11(23)27-10-21(2,26)17-8-13-16(28-17)9-15(24)18-19(13)22(3)14-7-5-4-6-12(14)20(18)25/h4-7,9,17,24,26H,8,10H2,1-3H3
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View in JSmol
Synonyms
ValueSource
Gravacridonediolacetic acidGenerator
Chemical FormulaC21H21NO6
Average Mass383.4000 Da
Monoisotopic Mass383.13689 Da
IUPAC Name2-hydroxy-2-{5-hydroxy-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-2-yl}propyl acetate
Traditional Name2-hydroxy-2-{5-hydroxy-11-methyl-6-oxo-1H,2H-furo[2,3-c]acridin-2-yl}propyl acetate
CAS Registry NumberNot Available
SMILES
CN1C2=CC=CC=C2C(=O)C2=C1C1=C(OC(C1)C(C)(O)COC(C)=O)C=C2O
InChI Identifier
InChI=1/C21H21NO6/c1-11(23)27-10-21(2,26)17-8-13-16(28-17)9-15(24)18-19(13)22(3)14-7-5-4-6-12(14)20(18)25/h4-7,9,17,24,26H,8,10H2,1-3H3
InChI KeyHPCOINMYMUXGLS-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound 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.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassQuinolines and derivatives  
Sub ClassBenzoquinolines  
Direct ParentAcridones  
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
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid derivative
    • 

  • Ether
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • Organopnictogen compound
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP2.81ChemAxon
pKa (Strongest Acidic)9.08ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area96.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity101.43 m³·mol⁻¹ChemAxon
Polarizability39.98 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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available