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Showing NP-Card for Acetyl dehydrorishitinol (NP0047050)

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Record Information
Version2.0
Created at2022-03-17 20:33:47 UTC
Updated at2022-03-17 20:33:47 UTC
NP-MRD IDNP0047050
Secondary Accession NumbersNone
Natural Product Identification
Common NameAcetyl dehydrorishitinol
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047050 (Acetyl dehydrorishitinol)


  Mrv0541 02241212582D          

 19 20  0  0  0  0            999 V2000
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   -5.5171   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8027   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3443   -0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3443   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6298   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6298   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8098    0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8098   -2.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9153   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9153   -2.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009   -2.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009   -2.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9153   -3.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4864   -3.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
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3D MOL for NP0047050 (Acetyl dehydrorishitinol)

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3D SDF for NP0047050 (Acetyl dehydrorishitinol)

  Mrv0541 02241212582D          

 19 20  0  0  0  0            999 V2000
   -4.8027   -0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5171   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5171   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8027   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3443   -0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3443   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6298   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6298   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8098    0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8098   -2.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9153   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9153   -2.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009   -2.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009   -2.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9153   -3.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4864   -3.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 11  1  0  0  0  0
  4 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0047050

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC(C)(C)C1=CCC2=C(C1)C(C)=CC=C2C

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O2/c1-11-6-7-12(2)16-10-14(8-9-15(11)16)17(4,5)19-13(3)18/h6-8H,9-10H2,1-5H3

> <INCHI_KEY>
IYWWINMILOVFBK-UHFFFAOYSA-N

> <FORMULA>
C17H22O2

> <MOLECULAR_WEIGHT>
258.3554

> <EXACT_MASS>
258.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
30.555994667384546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(5,8-dimethyl-1,4-dihydronaphthalen-2-yl)propan-2-yl acetate

> <ALOGPS_LOGP>
5.16

> <JCHEM_LOGP>
4.191288362333332

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.021495192702113

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
79.00439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(5,8-dimethyl-1,4-dihydronaphthalen-2-yl)propan-2-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0047050 (Acetyl dehydrorishitinol)
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PDB for NP0047050 (Acetyl dehydrorishitinol)
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  C   UNK     0      -8.965  -0.055   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.299  -0.825   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.299  -2.365   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.965  -3.135   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.576  -2.365   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.576  -0.825   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.243  -0.055   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.243  -3.135   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.909  -2.365   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.909  -0.825   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.978   1.485   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.978  -4.675   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.575  -3.135   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.242  -2.365   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.575  -4.675   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.242  -3.905   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.242  -5.445   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.575  -6.215   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.908  -6.215   0.000  0.00  0.00           O+0
CONECT    1    2    6   11                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    7    9                                                       
CONECT   11    1                                                            
CONECT   12    4                                                            
CONECT   13    9   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

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3D PDB for NP0047050 (Acetyl dehydrorishitinol)
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SMILES for NP0047050 (Acetyl dehydrorishitinol)
CC(=O)OC(C)(C)C1=CCC2=C(C1)C(C)=CC=C2C
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INCHI for NP0047050 (Acetyl dehydrorishitinol)
InChI=1S/C17H22O2/c1-11-6-7-12(2)16-10-14(8-9-15(11)16)17(4,5)19-13(3)18/h6-8H,9-10H2,1-5H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC17H22O2
Average Mass258.3554 Da
Monoisotopic Mass258.16198 Da
IUPAC Name2-(5,8-dimethyl-1,4-dihydronaphthalen-2-yl)propan-2-yl acetate
Traditional Name2-(5,8-dimethyl-1,4-dihydronaphthalen-2-yl)propan-2-yl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OC(C)(C)C1=CCC2=C(C1)C(C)=CC=C2C
InChI Identifier
InChI=1S/C17H22O2/c1-11-6-7-12(2)16-10-14(8-9-15(11)16)17(4,5)19-13(3)18/h6-8H,9-10H2,1-5H3
InChI KeyIYWWINMILOVFBK-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Solanum tuberosumFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassNaphthalenes  
Sub ClassNot Available
Direct ParentNaphthalenes  
Alternative Parents
Substituents
  • Naphthalene
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic 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
logP5.16ALOGPS
logP4.19ChemAxon
logS-5.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity79 m³·mol⁻¹ChemAxon
Polarizability30.56 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB007088  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14487612  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available