Showing NP-Card for xiapyrrole A (NP0350557)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-12-23 05:45:18 UTC
Updated at2024-12-25 00:03:58 UTC
NP-MRD IDNP0350557
Natural Product DOIhttps://doi.org/10.57994/3533
Secondary Accession NumbersNone
Natural Product Identification
Common Namexiapyrrole A
Description Based on a literature review very few articles have been published on xiapyrrole A.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0350557 (xiapyrrole A)

  Mrv2104 03222305542D          

 17 18  0  0  0  0            999 V2000
    2.1434    9.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315    2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231    4.4736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810    4.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.0036    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  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 17  1  0  0  0  0
M  END
Download

3D MOL for NP0350557 (xiapyrrole A)

Download
3D SDF for NP0350557 (xiapyrrole A)
  Mrv2104 03222305542D          

 17 18  0  0  0  0            999 V2000
    2.1434    9.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315    2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231    4.4736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810    4.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.0036    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  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0350557

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(=C)N(CCC2=CC=C(O)C=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H15NO2/c1-10-9-11(2)15(14(10)17)8-7-12-3-5-13(16)6-4-12/h3-6,9,16H,2,7-8H2,1H3

> <INCHI_KEY>
UWFBTQDSDDLWFP-UHFFFAOYSA-N

> <FORMULA>
C14H15NO2

> <MOLECULAR_WEIGHT>
229.279

> <EXACT_MASS>
229.110278727

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
25.36533962731008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
2.1231230290000003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.504570557315963

> <JCHEM_PKA_STRONGEST_BASIC>
-2.644288474574174

> <JCHEM_POLAR_SURFACE_AREA>
40.54

> <JCHEM_REFRACTIVITY>
68.5622

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-[2-(4-hydroxyphenyl)ethyl]-3-methyl-5-methylidenepyrrol-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0350557 (xiapyrrole A)
Download
PDB for NP0350557 (xiapyrrole A)
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       4.001  17.250   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.001  15.710   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  14.940   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  13.400   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  12.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  11.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  10.320   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.667   8.780   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       3.913   7.875   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.437   6.410   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.897   6.410   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.992   5.164   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.421   7.875   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.043   8.351   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.378   8.351   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  13.400   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  14.940   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   16                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    8   14                                                  
CONECT   14   13                                                            
CONECT   15    9                                                            
CONECT   16    5   17                                                       
CONECT   17   16    2                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

Download
3D PDB for NP0350557 (xiapyrrole A)
Download
SMILES for NP0350557 (xiapyrrole A)
CC1=CC(=C)N(CCC2=CC=C(O)C=C2)C1=O
Download
INCHI for NP0350557 (xiapyrrole A)
InChI=1S/C14H15NO2/c1-10-9-11(2)15(14(10)17)8-7-12-3-5-13(16)6-4-12/h3-6,9,16H,2,7-8H2,1H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC14H15NO2
Average Mass229.2790 Da
Monoisotopic Mass229.11028 Da
IUPAC Name1-[2-(4-hydroxyphenyl)ethyl]-3-methyl-5-methylidene-2,5-dihydro-1H-pyrrol-2-one
Traditional Name1-[2-(4-hydroxyphenyl)ethyl]-3-methyl-5-methylidenepyrrol-2-one
CAS Registry NumberNot Available
SMILES
CC1=CC(=C)N(CCC2=CC=C(O)C=C2)C1=O
InChI Identifier
InChI=1S/C14H15NO2/c1-10-9-11(2)15(14(10)17)8-7-12-3-5-13(16)6-4-12/h3-6,9,16H,2,7-8H2,1H3
InChI KeyUWFBTQDSDDLWFP-UHFFFAOYSA-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
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
1D NMR1H NMR Spectrum (1D, 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
logP2.12ChemAxon
pKa (Strongest Acidic)9.5ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area40.54 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity68.56 m³·mol⁻¹ChemAxon
Polarizability25.37 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 ReferencesNot Available