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Showing NP-Card for Adrenochrome o-semiquinone (NP0339110)

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Record Information
Version2.0
Created at2024-09-11 19:44:00 UTC
Updated at2024-09-11 19:44:00 UTC
NP-MRD IDNP0339110
Secondary Accession NumbersNone
Natural Product Identification
Common NameAdrenochrome o-semiquinone
Description Based on a literature review a small amount of articles have been published on Adrenochrome o-semiquinone.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339110 (Adrenochrome o-semiquinone)


  Mrv2104 05262322162D          

 13 14  0  0  0  0            999 V2000
   12.3054  -23.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4772  -22.2450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2308  -21.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1446  -21.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7574  -20.5376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3377  -20.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9252  -20.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1003  -20.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6878  -19.4887    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
   10.6878  -20.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8628  -20.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1003  -21.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9252  -21.6323    0.0000 C   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 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
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3D MOL for NP0339110 (Adrenochrome o-semiquinone)

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3D SDF for NP0339110 (Adrenochrome o-semiquinone)

  Mrv2104 05262322162D          

 13 14  0  0  0  0            999 V2000
   12.3054  -23.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4772  -22.2450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2308  -21.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1446  -21.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7574  -20.5376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3377  -20.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9252  -20.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1003  -20.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6878  -19.4887    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
   10.6878  -20.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8628  -20.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1003  -21.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9252  -21.6323    0.0000 C   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 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339110

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1CC(O)C2=C1C=C(O)C([O])=C2

> <INCHI_IDENTIFIER>
InChI=1/C9H10NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,9,12-13H,4H2,1H3

> <INCHI_KEY>
YNKQTALYBHMWCC-UHFFFAOYNA-N

> <FORMULA>
C9H10NO3

> <MOLECULAR_WEIGHT>
180.183

> <EXACT_MASS>
180.066068186

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.00474658100965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
0.6397000000000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.966779837543957

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.092872483578649

> <JCHEM_PKA_STRONGEST_BASIC>
-2.210640680029252

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
59.515800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3,6-dihydroxy-1-methyl-2,3-dihydroindol-5-yloxidanyl

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339110 (Adrenochrome o-semiquinone)
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PDB for NP0339110 (Adrenochrome 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  C   UNK     0      22.970 -43.030   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      23.291 -41.524   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      24.697 -40.898   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.537 -39.367   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      25.680 -38.337   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      23.030 -39.047   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.260 -37.713   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.721 -37.713   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      19.951 -36.379   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      19.951 -39.047   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      18.411 -39.047   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      20.721 -40.380   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.260 -40.380   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13    2    6   12                                                  
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

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3D PDB for NP0339110 (Adrenochrome o-semiquinone)
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SMILES for NP0339110 (Adrenochrome o-semiquinone)
CN1CC(O)C2=C1C=C(O)C([O])=C2
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INCHI for NP0339110 (Adrenochrome o-semiquinone)
InChI=1/C9H10NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,9,12-13H,4H2,1H3
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SynonymsNot Available
Chemical FormulaC9H10NO3
Average Mass180.1830 Da
Monoisotopic Mass180.06607 Da
IUPAC Name(3,6-dihydroxy-1-methyl-2,3-dihydro-1H-indol-5-yl)oxidanyl
Traditional Name3,6-dihydroxy-1-methyl-2,3-dihydroindol-5-yloxidanyl
CAS Registry NumberNot Available
SMILES
CN1CC(O)C2=C1C=C(O)C([O])=C2
InChI Identifier
InChI=1/C9H10NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,9,12-13H,4H2,1H3
InChI KeyYNKQTALYBHMWCC-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
logP0.64ChemAxon
pKa (Strongest Acidic)7.09ChemAxon
pKa (Strongest Basic)-2.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area43.7 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity59.52 m³·mol⁻¹ChemAxon
Polarizability18 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 ReferencesNot Available