Showing NP-Card for xiapyrrole C (NP0350559)

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Record Information
Version2.0
Created at2024-12-23 05:50:34 UTC
Updated at2024-12-25 00:04:00 UTC
NP-MRD IDNP0350559
Natural Product DOIhttps://doi.org/10.57994/3535
Secondary Accession NumbersNone
Natural Product Identification
Common Namexiapyrrole C
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0350559 (xiapyrrole C)

  Mrv2104 03222305592D          

 19 20  0  0  1  0            999 V2000
    4.7621    6.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9775    6.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8059    5.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0213    4.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4082    5.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6236    5.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521    4.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    4.2187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974    2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4050    5.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050    5.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150    6.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974    2.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797    6.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3644    6.5974    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
  4  5  2  0  0  0  0
  5  6  1  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
 10 12  2  0  0  0  0
 13 12  1  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  6  0  0  0
 15 16  1  0  0  0  0
  9 17  2  0  0  0  0
  5 18  1  0  0  0  0
 18 19  2  0  0  0  0
  2 19  1  0  0  0  0
M  END
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3D MOL for NP0350559 (xiapyrrole C)

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3D SDF for NP0350559 (xiapyrrole C)
  Mrv2104 03222305592D          

 19 20  0  0  1  0            999 V2000
    4.7621    6.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9775    6.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8059    5.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0213    4.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4082    5.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6236    5.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521    4.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    4.2187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974    2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4050    5.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050    5.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150    6.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974    2.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797    6.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3644    6.5974    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
  4  5  2  0  0  0  0
  5  6  1  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
 10 12  2  0  0  0  0
 13 12  1  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  6  0  0  0
 15 16  1  0  0  0  0
  9 17  2  0  0  0  0
  5 18  1  0  0  0  0
 18 19  2  0  0  0  0
  2 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0350559

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@]1(C)C=C(C)C(=O)N1CCC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H19NO3/c1-11-10-15(2,19-3)16(14(11)18)9-8-12-4-6-13(17)7-5-12/h4-7,10,17H,8-9H2,1-3H3/t15-/m0/s1

> <INCHI_KEY>
PWXADHWVPNVDCT-HNNXBMFYSA-N

> <FORMULA>
C15H19NO3

> <MOLECULAR_WEIGHT>
261.321

> <EXACT_MASS>
261.136493476

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
28.56274195912932

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S)-1-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-3,5-dimethyl-2,5-dihydro-1H-pyrrol-2-one

> <JCHEM_LOGP>
2.429882494666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.50457949763765

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5071582821220575

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
74.6024

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-1-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-3,5-dimethylpyrrol-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0350559 (xiapyrrole C)
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PDB for NP0350559 (xiapyrrole C)
HEADER    PROTEIN                                 22-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAR-23         0                                  
HETATM    1  O   UNK     0       8.889  11.761   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.425  11.285   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.104   9.778   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.640   9.302   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.495  10.333   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.031   9.857   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.711   8.351   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.246   7.875   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       0.770   6.410   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.770   6.410   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.675   5.164   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.246   7.875   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   8.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.756  10.122   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.756  10.122   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.028  11.447   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.675   5.164   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.816  11.839   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.280  12.315   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    8   14   15                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15                                                            
CONECT   17    9                                                            
CONECT   18    5   19                                                       
CONECT   19   18    2                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

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3D PDB for NP0350559 (xiapyrrole C)
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SMILES for NP0350559 (xiapyrrole C)
CO[C@@]1(C)C=C(C)C(=O)N1CCC1=CC=C(O)C=C1
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INCHI for NP0350559 (xiapyrrole C)
InChI=1S/C15H19NO3/c1-11-10-15(2,19-3)16(14(11)18)9-8-12-4-6-13(17)7-5-12/h4-7,10,17H,8-9H2,1-3H3/t15-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC15H19NO3
Average Mass261.3210 Da
Monoisotopic Mass261.13649 Da
IUPAC Name(5S)-1-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-3,5-dimethyl-2,5-dihydro-1H-pyrrol-2-one
Traditional Name(5S)-1-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-3,5-dimethylpyrrol-2-one
CAS Registry NumberNot Available
SMILES
CO[C@@]1(C)C=C(C)C(=O)N1CCC1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C15H19NO3/c1-11-10-15(2,19-3)16(14(11)18)9-8-12-4-6-13(17)7-5-12/h4-7,10,17H,8-9H2,1-3H3/t15-/m0/s1
InChI KeyPWXADHWVPNVDCT-HNNXBMFYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)minah@kiost.ac.krKorea Institute of Ocean Science & TechnologyLEE Min Ah2024-12-23View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)minah@kiost.ac.krKorea Institute of Ocean Science & TechnologyLEE Min Ah2024-12-23View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)minah@kiost.ac.krKorea Institute of Ocean Science & TechnologyLEE Min Ah2024-12-23View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)minah@kiost.ac.krKorea Institute of Ocean Science & TechnologyLEE Min Ah2024-12-23View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)minah@kiost.ac.krKorea Institute of Ocean Science & TechnologyLEE Min Ah2024-12-23View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
xiamenensis
      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
logP2.43ChemAxon
pKa (Strongest Acidic)9.5ChemAxon
pKa (Strongest Basic)-0.51ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.77 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity74.6 m³·mol⁻¹ChemAxon
Polarizability28.56 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References