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Showing NP-Card for Cytospotone D (NP0332160)

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Record Information
Version1.0
Created at2023-11-29 08:00:41 UTC
Updated at2024-04-19 10:01:35 UTC
NP-MRD IDNP0332160
Secondary Accession NumbersNone
Natural Product Identification
Common NameCytospotone D
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0332160 (Cytospotone D)


  Mrv2104 11292308002D          

 12 12  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  3  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  6  0  0  0
  5  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
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3D MOL for NP0332160 (Cytospotone D)

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3D SDF for NP0332160 (Cytospotone D)

  Mrv2104 11292308002D          

 12 12  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  3  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  6  0  0  0
  5  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332160

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(O)[C@](C)(O)[C@@H](O)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12O4/c1-4-5(9)3-6(10)8(2,12)7(4)11/h6,10-12H,3H2,1-2H3/t6-,8+/m0/s1

> <INCHI_KEY>
LQQBVYVGDUNGRS-POYBYMJQSA-N

> <FORMULA>
C8H12O4

> <MOLECULAR_WEIGHT>
172.18

> <EXACT_MASS>
172.073558866

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.850546214401703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,5S)-3,4,5-trihydroxy-2,4-dimethylcyclohex-2-en-1-one

> <JCHEM_LOGP>
-0.6585092009999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.2630537039772

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.254003738573109

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3783453939970527

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
42.9513

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5S)-3,4,5-trihydroxy-2,4-dimethylcyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0332160 (Cytospotone D)
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PDB for NP0332160 (Cytospotone D)
HEADER    PROTEIN                                 29-NOV-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-NOV-23         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.324   3.490   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    2   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0332160 (Cytospotone D)
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SMILES for NP0332160 (Cytospotone D)
CC1=C(O)[C@](C)(O)[C@@H](O)CC1=O
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INCHI for NP0332160 (Cytospotone D)
InChI=1S/C8H12O4/c1-4-5(9)3-6(10)8(2,12)7(4)11/h6,10-12H,3H2,1-2H3/t6-,8+/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H12O4
Average Mass172.1800 Da
Monoisotopic Mass172.07356 Da
IUPAC Name(4R,5S)-3,4,5-trihydroxy-2,4-dimethylcyclohex-2-en-1-one
Traditional Name(4R,5S)-3,4,5-trihydroxy-2,4-dimethylcyclohex-2-en-1-one
CAS Registry NumberNot Available
SMILES
CC1=C(O)[C@](C)(O)[C@@H](O)CC1=O
InChI Identifier
InChI=1S/C8H12O4/c1-4-5(9)3-6(10)8(2,12)7(4)11/h6,10-12H,3H2,1-2H3/t6-,8+/m0/s1
InChI KeyLQQBVYVGDUNGRS-POYBYMJQSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)mawp1998@163.comSchool of Pharmacy, Guangdong Pharmaceutical UniversityWeipeng Ma2023-11-29View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)mawp1998@163.comSchool of Pharmacy, Guangdong Pharmaceutical UniversityWeipeng Ma2023-11-29View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)mawp1998@163.comSchool of Pharmacy, Guangdong Pharmaceutical UniversityWeipeng Ma2023-11-29View Spectrum
1D NMR[1H, ] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)mawp1998@163.comSchool of Pharmacy, Guangdong Pharmaceutical UniversityWeipeng Ma2023-11-29View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)mawp1998@163.comSchool of Pharmacy, Guangdong Pharmaceutical UniversityWeipeng Ma2023-11-29View Spectrum
1D NMR[13C, ] NMR Spectrum (2D, 126 MHz, CD3OD, experimental)mawp1998@163.comSchool of Pharmacy, Guangdong Pharmaceutical UniversityWeipeng Ma2023-11-29View Spectrum
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-0.66ChemAxon
pKa (Strongest Acidic)3.25ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity42.95 m³·mol⁻¹ChemAxon
Polarizability16.85 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available