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Showing NP-Card for Pygmaein (NP0057803)

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Record Information
Version2.0
Created at2022-04-28 03:11:21 UTC
Updated at2022-04-28 03:11:21 UTC
NP-MRD IDNP0057803
Secondary Accession NumbersNone
Natural Product Identification
Common NamePygmaein
Description3-Isopropyl-2-methoxytropone belongs to the class of organic compounds known as tropones. Tropones are compounds containing a tropone ring, which is a cycloheptatrienone ring bearing a ketone group. Pygmaein is found in Cupressus pygmaea. Based on a literature review very few articles have been published on 3-isopropyl-2-methoxytropone.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0057803 (Pygmaein)


  Mrv1652304282205112D          

 13 13  0  0  0  0            999 V2000
    0.8566    1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    2.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    0.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1489    0.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309   -0.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2449    1.5196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1219    2.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
Download

3D MOL for NP0057803 (Pygmaein)

     RDKit          3D

 27 27  0  0  0  0  0  0  0  0999 V2000
   -1.3026   -2.6203    0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8107   -1.8884   -0.6344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9264   -0.4956   -0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1727    0.0381    0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4655   -0.5949   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239   -0.4237    0.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507    0.2600   -1.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2021    1.1204    0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7667    2.1442    1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208    2.3396    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855    1.4941   -0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    0.1323   -0.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778   -0.5878   -1.5857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4527   -3.1308    1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0414   -3.3837    0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7660   -1.9802    1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250   -1.6045   -0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0823   -0.5920    1.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0302    0.5462    0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2795   -1.2476    0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8120   -0.2307   -1.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2113    1.2767   -1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1078    0.2424   -2.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0174    1.1910    1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6835    2.8637    1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2584    3.3177    0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1272    1.8136   -1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
 12  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
M  END
Download

3D SDF for NP0057803 (Pygmaein)


  Mrv1652304282205112D          

 13 13  0  0  0  0            999 V2000
    0.8566    1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    2.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    0.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1489    0.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309   -0.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2449    1.5196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1219    2.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0057803

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C=CC=CC1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O2/c1-8(2)9-6-4-5-7-10(12)11(9)13-3/h4-8H,1-3H3

> <INCHI_KEY>
RYGCRVNKQRUAPU-UHFFFAOYSA-N

> <FORMULA>
C11H14O2

> <MOLECULAR_WEIGHT>
178.231

> <EXACT_MASS>
178.099379691

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
19.697540326094416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxy-3-(propan-2-yl)cyclohepta-2,4,6-trien-1-one

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.17527366

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.764714528637564

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
56.3018

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-isopropyl-2-methoxycyclohepta-2,4,6-trien-1-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0057803 (Pygmaein)

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PDB for NP0057803 (Pygmaein)
HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       1.599   2.545   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.599   4.085   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.986   1.876   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.329   0.375   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.369  -0.829   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.829  -0.829   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.131   0.375   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.211   1.876   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.830   0.032   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.878   1.161   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.284  -1.439   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.190   2.837   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.961   4.359   0.000  0.00  0.00           C+0
CONECT    1    2    3    8                                                  
CONECT    2    1                                                            
CONECT    3    1    4   12                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    1                                                       
CONECT    9    4   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    3   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for NP0057803 (Pygmaein)
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SMILES for NP0057803 (Pygmaein)
COC1=C(C=CC=CC1=O)C(C)C
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INCHI for NP0057803 (Pygmaein)
InChI=1S/C11H14O2/c1-8(2)9-6-4-5-7-10(12)11(9)13-3/h4-8H,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC11H14O2
Average Mass178.2310 Da
Monoisotopic Mass178.09938 Da
IUPAC Name2-methoxy-3-(propan-2-yl)cyclohepta-2,4,6-trien-1-one
Traditional Name3-isopropyl-2-methoxycyclohepta-2,4,6-trien-1-one
CAS Registry NumberNot Available
SMILES
COC1=C(C=CC=CC1=O)C(C)C
InChI Identifier
InChI=1S/C11H14O2/c1-8(2)9-6-4-5-7-10(12)11(9)13-3/h4-8H,1-3H3
InChI KeyRYGCRVNKQRUAPU-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Cupressus pygmaeaPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tropones. Tropones are compounds containing a tropone ring, which is a cycloheptatrienone ring bearing a ketone group.
KingdomOrganic compounds  
Super ClassHydrocarbon derivatives  
ClassTropones  
Sub ClassNot Available
Direct ParentTropones  
Alternative Parents
Substituents
  • Tropone
    • 

  • Alkyl aryl ether
    • 

  • Cyclic ketone
    • 

  • Ether
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP2.58ALOGPS
logP2.18ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity56.3 m³·mol⁻¹ChemAxon
Polarizability19.7 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00011001  
Chemspider ID10495519  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13931942  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available