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Showing NP-Card for 2-(hydroxymethyl)-11-iminobenzo[b]fluorene-4,5,9,10-tetrol (NP0185092)

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Record Information
Version2.0
Created at2022-09-04 00:24:02 UTC
Updated at2022-09-04 00:24:02 UTC
NP-MRD IDNP0185092
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-(hydroxymethyl)-11-iminobenzo[b]fluorene-4,5,9,10-tetrol
DescriptionStealthin A belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene. Based on a literature review very few articles have been published on Stealthin A.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0185092 (2-(hydroxymethyl)-11-iminobenzo[b]fluorene-4,5,9,10-tetrol)


  Mrv1652309042202242D          

 24 27  0  0  0  0            999 V2000
    3.5488   -1.6385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4535   -0.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0605   -0.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8818   -0.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3594    0.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6583    0.9309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155    1.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942    1.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8503    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166    0.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971    0.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7345   -0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528   -0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901   -1.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336   -0.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5519   -0.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892   -1.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673    0.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953    0.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8771    1.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4962    0.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780    0.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4406    1.7485    0.0000 O   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
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3D MOL for NP0185092 (2-(hydroxymethyl)-11-iminobenzo[b]fluorene-4,5,9,10-tetrol)

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3D SDF for NP0185092 (2-(hydroxymethyl)-11-iminobenzo[b]fluorene-4,5,9,10-tetrol)

  Mrv1652309042202242D          

 24 27  0  0  0  0            999 V2000
    3.5488   -1.6385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4535   -0.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0605   -0.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8818   -0.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3594    0.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6583    0.9309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155    1.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942    1.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8503    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166    0.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971    0.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7345   -0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528   -0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901   -1.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336   -0.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5519   -0.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892   -1.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673    0.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953    0.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8771    1.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4962    0.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780    0.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4406    1.7485    0.0000 O   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0185092

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1=CC(O)=C2C(=C1)C(=N)C1=C2C(O)=C2C=CC=C(O)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H13NO5/c19-16-9-4-7(6-20)5-11(22)12(9)14-15(16)18(24)13-8(17(14)23)2-1-3-10(13)21/h1-5,19-24H,6H2

> <INCHI_KEY>
QPQYWTNFRCHZOO-UHFFFAOYSA-N

> <FORMULA>
C18H13NO5

> <MOLECULAR_WEIGHT>
323.304

> <EXACT_MASS>
323.079372523

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
33.03878226079688

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(hydroxymethyl)-11-imino-11H-benzo[b]fluorene-4,5,9,10-tetrol

> <JCHEM_LOGP>
1.8107089822597298

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.696219176994976

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.03928234053651

> <JCHEM_PKA_STRONGEST_BASIC>
6.839518420376433

> <JCHEM_POLAR_SURFACE_AREA>
125.00000000000001

> <JCHEM_REFRACTIVITY>
99.3734

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-11-iminobenzo[b]fluorene-4,5,9,10-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0185092 (2-(hydroxymethyl)-11-iminobenzo[b]fluorene-4,5,9,10-tetrol)
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PDB for NP0185092 (2-(hydroxymethyl)-11-iminobenzo[b]fluorene-4,5,9,10-tetrol)
HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  N   UNK     0       6.624  -3.059   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       6.447  -1.529   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.580  -0.486   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.113  -0.630   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.004   0.626   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.537   0.482   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.429   1.738   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.362   2.026   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.829   2.170   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.187   3.570   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.938   0.914   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.408   0.736   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.104  -0.774   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.645  -1.266   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.342  -2.775   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.489  -0.248   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.030  -0.740   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.727  -2.250   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.126   0.278   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.178   1.788   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.637   2.280   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.793   1.262   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.252   1.754   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.556   3.264   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    3   12                                                  
CONECT   12   11   13   23                                                  
CONECT   13   12    2   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   22                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   16   23                                                  
CONECT   23   22   12   24                                                  
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

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3D PDB for NP0185092 (2-(hydroxymethyl)-11-iminobenzo[b]fluorene-4,5,9,10-tetrol)
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SMILES for NP0185092 (2-(hydroxymethyl)-11-iminobenzo[b]fluorene-4,5,9,10-tetrol)
OCC1=CC(O)=C2C(=C1)C(=N)C1=C2C(O)=C2C=CC=C(O)C2=C1O
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INCHI for NP0185092 (2-(hydroxymethyl)-11-iminobenzo[b]fluorene-4,5,9,10-tetrol)
InChI=1S/C18H13NO5/c19-16-9-4-7(6-20)5-11(22)12(9)14-15(16)18(24)13-8(17(14)23)2-1-3-10(13)21/h1-5,19-24H,6H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC18H13NO5
Average Mass323.3040 Da
Monoisotopic Mass323.07937 Da
IUPAC Name2-(hydroxymethyl)-11-imino-11H-benzo[b]fluorene-4,5,9,10-tetrol
Traditional Name2-(hydroxymethyl)-11-iminobenzo[b]fluorene-4,5,9,10-tetrol
CAS Registry NumberNot Available
SMILES
OCC1=CC(O)=C2C(=C1)C(=N)C1=C2C(O)=C2C=CC=C(O)C2=C1O
InChI Identifier
InChI=1S/C18H13NO5/c19-16-9-4-7(6-20)5-11(22)12(9)14-15(16)18(24)13-8(17(14)23)2-1-3-10(13)21/h1-5,19-24H,6H2
InChI KeyQPQYWTNFRCHZOO-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassFluorenes  
Sub ClassNot Available
Direct ParentFluorenes  
Alternative Parents
Substituents
  • Fluorene
    • 

  • 1-naphthol
    • 

  • Naphthalene
    • 

  • Hydroquinone
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Ketimine
    • 

  • Polyol
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic alcohol
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Imine
    • 

  • Alcohol
    • 

  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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
logP1.81ChemAxon
pKa (Strongest Acidic)8.04ChemAxon
pKa (Strongest Basic)6.84ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area125 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity99.37 m³·mol⁻¹ChemAxon
Polarizability33.04 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
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 ID78435020  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound135517286  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]