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Showing NP-Card for Isopygmaein (NP0057804)

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Record Information
Version2.0
Created at2022-04-28 03:11:23 UTC
Updated at2022-04-28 03:11:23 UTC
NP-MRD IDNP0057804
Secondary Accession NumbersNone
Natural Product Identification
Common NameIsopygmaein
Description Isopygmaein is found in Papuacedrus torricellenis.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0057804 (Isopygmaein)


  Mrv1652304282205112D          

 14 14  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
    1.5999    1.0053    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
    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
    1.6270   -1.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1623   -1.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4497   -1.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    0.0174    0.0000 O   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
    0.1421    2.6007    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  1  8  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  4 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
Download

3D MOL for NP0057804 (Isopygmaein)

     RDKit          3D

 28 28  0  0  0  0  0  0  0  0999 V2000
    4.5516   -0.1553    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3776   -0.8508    0.2855 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1043   -0.4104    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0050    0.8408   -0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9263    1.7061   -0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731    1.3794   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9287    0.1874    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3765    0.0553    0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1770    1.2629    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8158   -1.0449   -0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2315   -0.9640    0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590   -2.0141    1.1655 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0993   -1.2842    0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4384   -2.4810    0.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520   -0.3737   -1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4122    0.9400    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3896   -0.4478    0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591    1.1863   -1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1317    2.7048   -0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0445    2.2016   -0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6122   -0.3074    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9304    2.1669    0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1195    1.5176   -1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2429    1.0333    0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7311   -0.7627   -1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0396   -1.9839   -0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328   -1.2115   -1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5321   -2.8908    1.4232 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  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  7 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13  3  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
 12 28  1  0
M  END
Download

3D SDF for NP0057804 (Isopygmaein)


  Mrv1652304282205112D          

 14 14  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
    1.5999    1.0053    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
    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
    1.6270   -1.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1623   -1.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4497   -1.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    0.0174    0.0000 O   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
    0.1421    2.6007    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  1  8  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  4 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0057804

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=CC(C(C)C)=C(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O3/c1-7(2)8-5-4-6-9(14-3)11(13)10(8)12/h4-7H,1-3H3,(H,12,13)

> <INCHI_KEY>
YUHBQGUCANBVDP-UHFFFAOYSA-N

> <FORMULA>
C11H14O3

> <MOLECULAR_WEIGHT>
194.23

> <EXACT_MASS>
194.094294311

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.741359138665697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-7-methoxy-3-(propan-2-yl)cyclohepta-2,4,6-trien-1-one

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
1.9284493119999997

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.476068819370745

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1460274984073147

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
58.269200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-isopropyl-7-methoxycyclohepta-2,4,6-trien-1-one

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0057804 (Isopygmaein)

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PDB for NP0057804 (Isopygmaein)
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  C   UNK     0       2.986   1.876   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.190   2.837   0.000  0.00  0.00           O+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       3.037  -2.216   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.170  -3.489   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.573  -2.331   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.830   0.032   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.599   4.085   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.265   4.855   0.000  0.00  0.00           C+0
CONECT    1    2    8   13                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   12                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    1                                                       
CONECT    9    5   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    4                                                            
CONECT   13    1   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

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3D PDB for NP0057804 (Isopygmaein)
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SMILES for NP0057804 (Isopygmaein)
COC1=CC=CC(C(C)C)=C(O)C1=O
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INCHI for NP0057804 (Isopygmaein)
InChI=1S/C11H14O3/c1-7(2)8-5-4-6-9(14-3)11(13)10(8)12/h4-7H,1-3H3,(H,12,13)
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View in JSmol
SynonymsNot Available
Chemical FormulaC11H14O3
Average Mass194.2300 Da
Monoisotopic Mass194.09429 Da
IUPAC Name2-hydroxy-7-methoxy-3-(propan-2-yl)cyclohepta-2,4,6-trien-1-one
Traditional Name2-hydroxy-3-isopropyl-7-methoxycyclohepta-2,4,6-trien-1-one
CAS Registry NumberNot Available
SMILES
COC1=CC=CC(C(C)C)=C(O)C1=O
InChI Identifier
InChI=1S/C11H14O3/c1-7(2)8-5-4-6-9(14-3)11(13)10(8)12/h4-7H,1-3H3,(H,12,13)
InChI KeyYUHBQGUCANBVDP-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
Papuacedrus torricellenisPlant
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
logP1.68ALOGPS
logP1.93ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)10.48ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity58.27 m³·mol⁻¹ChemAxon
Polarizability20.74 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available