Np mrd loader

Showing NP-Card for Lunatone (NP0047588)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-03-17 20:42:39 UTC
Updated at2022-03-17 20:42:39 UTC
NP-MRD IDNP0047588
Secondary Accession NumbersNone
Natural Product Identification
Common NameLunatone
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0047588 (Lunatone)


  Mrv0541 02241216062D          

 27 30  0  0  0  0            999 V2000
    1.5183   -0.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795    0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153    0.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407   -1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795   -1.8466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153   -1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3541   -1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3541   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0109   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7497   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064   -0.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0929   -1.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750    2.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183    1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750    0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139    1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527    2.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795    2.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6527   -1.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8318   -1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0780   -2.2571    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
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  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  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
Download

3D MOL for NP0047588 (Lunatone)

Download
3D SDF for NP0047588 (Lunatone)

  Mrv0541 02241216062D          

 27 30  0  0  0  0            999 V2000
    1.5183   -0.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795    0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153    0.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407   -1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795   -1.8466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153   -1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3541   -1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3541   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0109   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7497   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064   -0.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0929   -1.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750    2.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183    1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750    0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139    1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527    2.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795    2.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6527   -1.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8318   -1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0780   -2.2571    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
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  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  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047588

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)OC2=CC(O)=C3C(=O)C(=COC3=C2CC1O)C1=CC=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O7/c1-20(2)16(24)6-11-15(27-20)7-14(23)17-18(25)12(8-26-19(11)17)10-4-3-9(21)5-13(10)22/h3-5,7-8,16,21-24H,6H2,1-2H3

> <INCHI_KEY>
GUVOWHHQZUZCIH-UHFFFAOYSA-N

> <FORMULA>
C20H18O7

> <MOLECULAR_WEIGHT>
370.3527

> <EXACT_MASS>
370.10525293

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
37.762560309024025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2,4-dihydroxyphenyl)-8,13-dihydroxy-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1,4,7,9-tetraen-6-one

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
3.0259063813333333

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.982468456704252

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.348206171566764

> <JCHEM_PKA_STRONGEST_BASIC>
-3.33746189433152

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
96.47520000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2,4-dihydroxyphenyl)-8,13-dihydroxy-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1,4,7,9-tetraen-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0047588 (Lunatone)
Download
PDB for NP0047588 (Lunatone)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       2.834  -1.149   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.455  -0.382   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.455   1.149   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.076   1.915   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.149   1.149   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.149  -0.382   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.076  -1.149   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.076  -2.681   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.455  -3.447   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.149  -3.447   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.528  -2.681   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.528  -1.149   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.754  -0.382   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.133  -1.149   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.359  -0.229   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -3.907  -3.294   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.060   4.213   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.834   3.447   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.834   1.915   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.060   1.149   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.439   1.915   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.439   3.447   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.818   4.213   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.455   4.213   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -6.818  -2.528   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.286  -2.681   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.746  -4.213   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   19                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    2    6    8                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12    6   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   26                                                  
CONECT   15   14                                                            
CONECT   16   11   26                                                       
CONECT   17   18   22                                                       
CONECT   18   17   19   24                                                  
CONECT   19    3   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   17   21   23                                                  
CONECT   23   22                                                            
CONECT   24   18                                                            
CONECT   25   26                                                            
CONECT   26   14   16   25   27                                             
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

Download
3D PDB for NP0047588 (Lunatone)
Download
SMILES for NP0047588 (Lunatone)
CC1(C)OC2=CC(O)=C3C(=O)C(=COC3=C2CC1O)C1=CC=C(O)C=C1O
Download
INCHI for NP0047588 (Lunatone)
InChI=1S/C20H18O7/c1-20(2)16(24)6-11-15(27-20)7-14(23)17-18(25)12(8-26-19(11)17)10-4-3-9(21)5-13(10)22/h3-5,7-8,16,21-24H,6H2,1-2H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC20H18O7
Average Mass370.3527 Da
Monoisotopic Mass370.10525 Da
IUPAC Name5-(2,4-dihydroxyphenyl)-8,13-dihydroxy-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1,4,7,9-tetraen-6-one
Traditional Name5-(2,4-dihydroxyphenyl)-8,13-dihydroxy-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1,4,7,9-tetraen-6-one
CAS Registry Number104363-13-5
SMILES
CC1(C)OC2=CC(O)=C3C(=O)C(=COC3=C2CC1O)C1=CC=C(O)C=C1O
InChI Identifier
InChI=1S/C20H18O7/c1-20(2)16(24)6-11-15(27-20)7-14(23)17-18(25)12(8-26-19(11)17)10-4-3-9(21)5-13(10)22/h3-5,7-8,16,21-24H,6H2,1-2H3
InChI KeyGUVOWHHQZUZCIH-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Phaseolus lunatusFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassIsoflavonoids  
Sub ClassPyranoisoflavonoids  
Direct ParentPyranoisoflavonoids  
Alternative Parents
Substituents
  • Pyranoisoflavonoid
    • 

  • Isoflavone
    • 

  • Hydroxyisoflavonoid
    • 

  • Pyranochromene
    • 

  • 2,2-dimethyl-1-benzopyran
    • 

  • Chromone
    • 

  • Chromane
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Resorcinol
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • Phenol
    • 

  • Pyranone
    • 

  • Monocyclic benzene moiety
    • 

  • Pyran
    • 

  • Benzenoid
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous acid
    • 

  • Secondary alcohol
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Ether
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP2.97ALOGPS
logP3.03ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)8.35ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area116.45 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity96.48 m³·mol⁻¹ChemAxon
Polarizability37.76 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011286  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkList of generation III Pokémon  
METLIN IDNot Available
PubChem Compound101602347  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available