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Showing NP-Card for Estrone-3,4-quinone (NP0339129)

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Record Information
Version2.0
Created at2024-09-11 19:49:19 UTC
Updated at2024-09-11 19:49:19 UTC
NP-MRD IDNP0339129
Secondary Accession NumbersNone
Natural Product Identification
Common NameEstrone-3,4-quinone
DescriptionEstrone-3,4-quinone belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. Estrone-3,4-quinone is an extremely weak basic (essentially neutral) compound (based on its pKa). Moreover, estrone-3,4-quinone, but not. Tumors may arise in cells covalently damaged by the free radicals or by the quinones and stimulated to proliferate by hormone receptor-mediated.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339129 (Estrone-3,4-quinone)


  Mrv1652303262014172D          

 21 24  0  0  1  0            999 V2000
   16.8395  -14.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3083  -13.9323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8958  -14.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0708  -14.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6583  -13.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0708  -13.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6583  -12.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8333  -12.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4208  -13.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8333  -13.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4208  -14.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5958  -14.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1833  -13.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3582  -13.9323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5958  -13.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1833  -12.5033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8958  -13.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4479  -12.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2015  -12.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1153  -13.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7284  -14.3128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  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
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
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3D MOL for NP0339129 (Estrone-3,4-quinone)

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3D SDF for NP0339129 (Estrone-3,4-quinone)

  Mrv1652303262014172D          

 21 24  0  0  1  0            999 V2000
   16.8395  -14.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3083  -13.9323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8958  -14.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0708  -14.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6583  -13.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0708  -13.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6583  -12.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8333  -12.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4208  -13.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8333  -13.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4208  -14.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5958  -14.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1833  -13.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3582  -13.9323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5958  -13.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1833  -12.5033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8958  -13.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4479  -12.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2015  -12.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1153  -13.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7284  -14.3128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  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
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0339129

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@]12CCC3C(CCC4=C3C=CC(=O)C4=O)C1CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H20O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14H,2-3,5,7-9H2,1H3/t11?,12?,14?,18-/m0/s1

> <INCHI_KEY>
REMSDZFYMQQJFD-PEDDLLMLSA-N

> <FORMULA>
C18H20O3

> <MOLECULAR_WEIGHT>
284.3496

> <EXACT_MASS>
284.141244506

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
30.993852160789647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3-diene-5,6,14-trione

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
3.5799097686666674

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.957534131026907

> <JCHEM_PKA_STRONGEST_BASIC>
-7.4612710862820215

> <JCHEM_POLAR_SURFACE_AREA>
51.21

> <JCHEM_REFRACTIVITY>
80.77919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3-diene-5,6,14-trione

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339129 (Estrone-3,4-quinone)
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PDB for NP0339129 (Estrone-3,4-quinone)
HEADER    PROTEIN                                 26-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAR-20         0                                  
HETATM    1  C   UNK     0      31.434 -27.185   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.442 -26.007   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.672 -27.341   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.132 -27.341   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.362 -26.007   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.132 -24.673   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.362 -23.339   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.822 -23.339   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.052 -24.673   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.822 -26.007   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.052 -27.341   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.512 -27.341   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.742 -26.007   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      21.202 -26.007   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      23.512 -24.673   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      22.742 -23.339   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      29.672 -24.673   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.703 -23.529   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.109 -24.155   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      31.949 -25.687   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      33.093 -26.717   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   17   20                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    5    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15    9   13   16                                                  
CONECT   16   15                                                            
CONECT   17    2    6   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20    2   19   21                                                  
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   48    0
END

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3D PDB for NP0339129 (Estrone-3,4-quinone)
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SMILES for NP0339129 (Estrone-3,4-quinone)
C[C@]12CCC3C(CCC4=C3C=CC(=O)C4=O)C1CCC2=O
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INCHI for NP0339129 (Estrone-3,4-quinone)
InChI=1S/C18H20O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14H,2-3,5,7-9H2,1H3/t11?,12?,14?,18-/m0/s1
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Synonyms
ValueSource
Catecholestrogen quinoneHMDB
Chemical FormulaC18H20O3
Average Mass284.3496 Da
Monoisotopic Mass284.14124 Da
IUPAC Name(15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3-diene-5,6,14-trione
Traditional Name(15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3-diene-5,6,14-trione
CAS Registry NumberNot Available
SMILES
C[C@]12CCC3C(CCC4=C3C=CC(=O)C4=O)C1CCC2=O
InChI Identifier
InChI=1S/C18H20O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14H,2-3,5,7-9H2,1H3/t11?,12?,14?,18-/m0/s1
InChI KeyREMSDZFYMQQJFD-PEDDLLMLSA-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 oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassOxosteroids  
Direct ParentOxosteroids  
Alternative Parents
Substituents
  • 4-oxosteroid
    • 

  • Oxosteroid
    • 

  • 17-oxosteroid
    • 

  • 3-oxosteroid
    • 

  • Cyclic ketone
    • 

  • Ketone
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic 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
logP2.62ALOGPS
logP3.58ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)19.96ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area51.21 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity80.78 m³·mol⁻¹ChemAxon
Polarizability30.99 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0012942  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB029220  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481560  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References