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Showing NP-Card for penicimenolide G (NP0333530)

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Record Information
Version1.0
Created at2024-06-26 20:49:30 UTC
Updated at2024-06-26 20:49:57 UTC
NP-MRD IDNP0333530
Secondary Accession NumbersNone
Natural Product Identification
Common Namepenicimenolide G
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0333530 (penicimenolide G)


  Mrv2104 03102323242D          

 20 21  0  0  1  0            999 V2000
   -0.8446   -2.6026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0651   -2.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0908   -1.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328   -0.9823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8704   -1.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4940   -1.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2736   -1.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295   -0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2090   -0.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8327   -0.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6768   -1.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3004   -2.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1445   -3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3649   -3.4127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2090   -4.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413   -2.8726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618   -3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058   -3.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381   -2.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5586   -2.8726    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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  6 19  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
  2 20  1  0  0  0  0
M  END
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3D MOL for NP0333530 (penicimenolide G)

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3D SDF for NP0333530 (penicimenolide G)

  Mrv2104 03102323242D          

 20 21  0  0  1  0            999 V2000
   -0.8446   -2.6026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0651   -2.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0908   -1.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328   -0.9823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8704   -1.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4940   -1.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2736   -1.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295   -0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2090   -0.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8327   -0.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6768   -1.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3004   -2.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1445   -3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3649   -3.4127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2090   -4.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413   -2.8726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618   -3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058   -3.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381   -2.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5586   -2.8726    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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  6 19  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
  2 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333530

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1CCCCCCCC2=CC(O)=C(O)C=C2C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C16H22O4/c1-11-7-5-3-2-4-6-8-12-9-14(17)15(18)10-13(12)16(19)20-11/h9-11,17-18H,2-8H2,1H3/t11-/m0/s1

> <INCHI_KEY>
BMOVWILLZMEVIN-NSHDSACASA-N

> <FORMULA>
C16H22O4

> <MOLECULAR_WEIGHT>
278.348

> <EXACT_MASS>
278.151809188

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
30.56916805420881

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-12,13-dihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclododecin-1-one

> <JCHEM_LOGP>
4.293467657666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.106802288353315

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.609777738368953

> <JCHEM_PKA_STRONGEST_BASIC>
-6.296513641489689

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
77.3795

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-12,13-dihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-2-benzoxacyclododecin-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0333530 (penicimenolide G)
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PDB for NP0333530 (penicimenolide G)
HEADER    PROTEIN                                 10-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-23         0                                  
HETATM    1  O   UNK     0      -1.577  -4.858   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.121  -4.354   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.170  -2.842   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.995  -1.834   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.625  -2.338   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.789  -3.346   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.244  -2.842   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.535  -1.330   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.990  -0.826   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.154  -1.834   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.863  -3.346   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.027  -4.354   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.736  -5.866   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.281  -6.370   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.990  -7.883   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.117  -5.362   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.662  -5.866   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.371  -7.379   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.498  -4.858   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.043  -5.362   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   19                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19    6   17   20                                                  
CONECT   20   19    2                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

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3D PDB for NP0333530 (penicimenolide G)
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SMILES for NP0333530 (penicimenolide G)
C[C@H]1CCCCCCCC2=CC(O)=C(O)C=C2C(=O)O1
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INCHI for NP0333530 (penicimenolide G)
InChI=1S/C16H22O4/c1-11-7-5-3-2-4-6-8-12-9-14(17)15(18)10-13(12)16(19)20-11/h9-11,17-18H,2-8H2,1H3/t11-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC16H22O4
Average Mass278.3480 Da
Monoisotopic Mass278.15181 Da
IUPAC Name(3S)-12,13-dihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclododecin-1-one
Traditional Name(3S)-12,13-dihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-2-benzoxacyclododecin-1-one
CAS Registry NumberNot Available
SMILES
C[C@H]1CCCCCCCC2=CC(O)=C(O)C=C2C(=O)O1
InChI Identifier
InChI=1S/C16H22O4/c1-11-7-5-3-2-4-6-8-12-9-14(17)15(18)10-13(12)16(19)20-11/h9-11,17-18H,2-8H2,1H3/t11-/m0/s1
InChI KeyBMOVWILLZMEVIN-NSHDSACASA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 700 MHz, C2D6OS, experimental)afmrahman@ksu.edu.saKing Saud UniversityA F M Motiur Rahman2024-06-26View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
giganteus KRL01
      Not Available
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
logP4.29ChemAxon
pKa (Strongest Acidic)8.61ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity77.38 m³·mol⁻¹ChemAxon
Polarizability30.57 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available