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Showing NP-Card for (3s,4s)-3,4-dihydroxy-3,4-dihydro-2h-naphthalen-1-one (NP0185652)

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Record Information
Version2.0
Created at2022-09-04 01:08:43 UTC
Updated at2022-09-04 01:08:44 UTC
NP-MRD IDNP0185652
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3s,4s)-3,4-dihydroxy-3,4-dihydro-2h-naphthalen-1-one
Description (3s,4s)-3,4-dihydroxy-3,4-dihydro-2h-naphthalen-1-one is found in Juglans sigillata. Based on a literature review very few articles have been published on ZINC77031623.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0185652 ((3s,4s)-3,4-dihydroxy-3,4-dihydro-2h-naphthalen-1-one)


  Mrv1652309042203082D          

 13 14  0  0  1  0            999 V2000
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   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  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  2 13  1  0  0  0  0
M  END
Download

3D MOL for NP0185652 ((3s,4s)-3,4-dihydroxy-3,4-dihydro-2h-naphthalen-1-one)

     RDKit          3D

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.0009    3.0008    0.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3192    1.8018    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7457    1.3850    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8109   -0.0007   -0.4487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1071   -0.5018   -0.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824   -0.9035    0.4434 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2642   -2.2406    0.2592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4389   -0.5627    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304   -1.4935    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7214   -1.0793   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0792    0.2456   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418    1.1702   -0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7406    0.7786    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583    1.2400    1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4179    2.1001   -0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3619    0.0482   -1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6898   -0.1193   -1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1757   -0.6121    1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5287   -2.6464    1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1681   -2.5377    0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4829   -1.8596   -0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0942    0.5707   -0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634    2.2160   -0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  2 13  1  0
 13 12  2  0
 12 11  1  0
 11 10  2  0
 10  9  1  0
  9  8  2  0
  8  6  1  0
  6  7  1  0
  6  4  1  0
  8 13  1  0
  5 17  1  0
  4 16  1  6
  3 14  1  0
  3 15  1  0
 12 23  1  0
 11 22  1  0
 10 21  1  0
  9 20  1  0
  6 18  1  1
  7 19  1  0
M  END
Download

3D SDF for NP0185652 ((3s,4s)-3,4-dihydroxy-3,4-dihydro-2h-naphthalen-1-one)


  Mrv1652309042203082D          

 13 14  0  0  1  0            999 V2000
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   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  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  2 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0185652

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1CC(=O)C2=CC=CC=C2[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-4,9-10,12-13H,5H2/t9-,10-/m0/s1

> <INCHI_KEY>
NOCQQUBFJURTDN-UWVGGRQHSA-N

> <FORMULA>
C10H10O3

> <MOLECULAR_WEIGHT>
178.187

> <EXACT_MASS>
178.062994182

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.762508188111664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,4S)-3,4-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-one

> <JCHEM_LOGP>
0.13131745433333308

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.563217400941692

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.734489679965357

> <JCHEM_PKA_STRONGEST_BASIC>
-3.302544519997591

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
47.04970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S)-3,4-dihydroxy-3,4-dihydro-2H-naphthalen-1-one

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0185652 ((3s,4s)-3,4-dihydroxy-3,4-dihydro-2h-naphthalen-1-one)

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PDB for NP0185652 ((3s,4s)-3,4-dihydroxy-3,4-dihydro-2h-naphthalen-1-one)
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  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -2.310   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    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8    2                                                  
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

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3D PDB for NP0185652 ((3s,4s)-3,4-dihydroxy-3,4-dihydro-2h-naphthalen-1-one)
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SMILES for NP0185652 ((3s,4s)-3,4-dihydroxy-3,4-dihydro-2h-naphthalen-1-one)
O[C@H]1CC(=O)C2=CC=CC=C2[C@@H]1O
Download
INCHI for NP0185652 ((3s,4s)-3,4-dihydroxy-3,4-dihydro-2h-naphthalen-1-one)
InChI=1S/C10H10O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-4,9-10,12-13H,5H2/t9-,10-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H10O3
Average Mass178.1870 Da
Monoisotopic Mass178.06299 Da
IUPAC Name(3S,4S)-3,4-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-one
Traditional Name(3S,4S)-3,4-dihydroxy-3,4-dihydro-2H-naphthalen-1-one
CAS Registry NumberNot Available
SMILES
O[C@H]1CC(=O)C2=CC=CC=C2[C@@H]1O
InChI Identifier
InChI=1S/C10H10O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-4,9-10,12-13H,5H2/t9-,10-/m0/s1
InChI KeyNOCQQUBFJURTDN-UWVGGRQHSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Juglans sigillataLOTUS Database
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
logP0.13ChemAxon
pKa (Strongest Acidic)12.73ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity47.05 m³·mol⁻¹ChemAxon
Polarizability17.76 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 ID28425496  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound86330907  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]