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Showing NP-Card for Noradrenochrome o-semiquinone (NP0339155)

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Record Information
Version2.0
Created at2024-09-11 19:57:00 UTC
Updated at2024-09-11 19:57:00 UTC
NP-MRD IDNP0339155
Secondary Accession NumbersNone
Natural Product Identification
Common NameNoradrenochrome o-semiquinone
Description Based on a literature review very few articles have been published on Noradrenochrome o-semiquinone.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339155 (Noradrenochrome o-semiquinone)


  Mrv2104 05262322292D          

 12 13  0  0  0  0            999 V2000
   10.6568  -21.8415    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
   11.3713  -21.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0859  -21.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8004  -21.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5851  -21.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8401  -22.4686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0695  -21.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5851  -20.3491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8004  -20.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0859  -20.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3713  -20.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6568  -20.1916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
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3D MOL for NP0339155 (Noradrenochrome o-semiquinone)

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3D SDF for NP0339155 (Noradrenochrome o-semiquinone)

  Mrv2104 05262322292D          

 12 13  0  0  0  0            999 V2000
   10.6568  -21.8415    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
   11.3713  -21.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0859  -21.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8004  -21.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5851  -21.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8401  -22.4686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0695  -21.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5851  -20.3491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8004  -20.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0859  -20.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3713  -20.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6568  -20.1916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339155

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[O]C1=C(O)C=C2NCC(O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1/C8H8NO3/c10-6-1-4-5(2-7(6)11)9-3-8(4)12/h1-2,8-9,11-12H,3H2

> <INCHI_KEY>
OHRTXTGCGQYCMB-UHFFFAOYNA-N

> <FORMULA>
C8H8NO3

> <MOLECULAR_WEIGHT>
166.156

> <EXACT_MASS>
166.050418122

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.951122529028371

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3,6-dihydroxy-2,3-dihydro-1H-indol-5-yl)oxidanyl

> <JCHEM_LOGP>
-0.05080000000000017

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.981926773587372

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.111893475931169

> <JCHEM_PKA_STRONGEST_BASIC>
0.649005025071023

> <JCHEM_POLAR_SURFACE_AREA>
52.489999999999995

> <JCHEM_REFRACTIVITY>
55.281

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3,6-dihydroxy-2,3-dihydro-1H-indol-5-yloxidanyl

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339155 (Noradrenochrome o-semiquinone)
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PDB for NP0339155 (Noradrenochrome o-semiquinone)
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  O   UNK     0      19.893 -40.771   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      21.226 -40.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.560 -40.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.894 -40.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.359 -40.477   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      25.835 -41.941   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      26.263 -39.231   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      25.359 -37.985   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      23.894 -38.461   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.560 -37.691   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.226 -38.461   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      19.893 -37.691   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    4    8   10                                                  
CONECT   10    9   11                                                       
CONECT   11    2   10   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

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3D PDB for NP0339155 (Noradrenochrome o-semiquinone)
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SMILES for NP0339155 (Noradrenochrome o-semiquinone)
[O]C1=C(O)C=C2NCC(O)C2=C1
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INCHI for NP0339155 (Noradrenochrome o-semiquinone)
InChI=1/C8H8NO3/c10-6-1-4-5(2-7(6)11)9-3-8(4)12/h1-2,8-9,11-12H,3H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H8NO3
Average Mass166.1560 Da
Monoisotopic Mass166.05042 Da
IUPAC Name(3,6-dihydroxy-2,3-dihydro-1H-indol-5-yl)oxidanyl
Traditional Name3,6-dihydroxy-2,3-dihydro-1H-indol-5-yloxidanyl
CAS Registry NumberNot Available
SMILES
[O]C1=C(O)C=C2NCC(O)C2=C1
InChI Identifier
InChI=1/C8H8NO3/c10-6-1-4-5(2-7(6)11)9-3-8(4)12/h1-2,8-9,11-12H,3H2
InChI KeyOHRTXTGCGQYCMB-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP-0.051ChemAxon
pKa (Strongest Acidic)7.11ChemAxon
pKa (Strongest Basic)0.65ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area52.49 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity55.28 m³·mol⁻¹ChemAxon
Polarizability15.95 ųChemAxon
Number of Rings2ChemAxon
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 References