Showing NP-Card for xiapyrrole D (NP0350560)

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Record Information
Version2.0
Created at2024-12-23 05:52:31 UTC
Updated at2024-12-25 00:04:01 UTC
NP-MRD IDNP0350560
Natural Product DOIhttps://doi.org/10.57994/3536
Secondary Accession NumbersNone
Natural Product Identification
Common Namexiapyrrole D
Description Based on a literature review very few articles have been published on xiapyrrole D.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0350560 (xiapyrrole D)

  Mrv2104 03222306012D          

 19 20  0  0  1  0            999 V2000
   -0.4647   -4.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -3.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231   -2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -2.9599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8769   -1.8619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1318   -1.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9810   -1.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315   -4.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208   -3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339   -3.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186   -3.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9901   -2.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3770   -1.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924   -2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  5  8  1  1  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
M  END
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3D MOL for NP0350560 (xiapyrrole D)

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3D SDF for NP0350560 (xiapyrrole D)
  Mrv2104 03222306012D          

 19 20  0  0  1  0            999 V2000
   -0.4647   -4.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -3.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231   -2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -2.9599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8769   -1.8619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1318   -1.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9810   -1.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315   -4.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208   -3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339   -3.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186   -3.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9901   -2.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3770   -1.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924   -2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  5  8  1  1  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0350560

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@]1(C)C=C(C)C(=O)N1CC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H17NO3/c1-11-9-15(2,19-3)16(14(11)18)10-13(17)12-7-5-4-6-8-12/h4-9H,10H2,1-3H3/t15-/m1/s1

> <INCHI_KEY>
SEHILRBUPWZDBG-OAHLLOKOSA-N

> <FORMULA>
C15H17NO3

> <MOLECULAR_WEIGHT>
259.305

> <EXACT_MASS>
259.120843411

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
27.26488706769794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-5-methoxy-3,5-dimethyl-1-(2-oxo-2-phenylethyl)-2,5-dihydro-1H-pyrrol-2-one

> <JCHEM_LOGP>
1.9525358513333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.160766098473854

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7931398374688364

> <JCHEM_POLAR_SURFACE_AREA>
46.61

> <JCHEM_REFRACTIVITY>
73.15560000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-5-methoxy-3,5-dimethyl-1-(2-oxo-2-phenylethyl)pyrrol-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0350560 (xiapyrrole D)
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PDB for NP0350560 (xiapyrrole D)
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      -0.867  -7.586   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.188  -6.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.043  -5.049   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.421  -5.525   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.637  -3.476   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.113  -2.011   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.698  -3.476   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.913  -5.525   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.437  -6.990   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.343  -8.236   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.897  -6.990   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.992  -8.236   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.652  -5.604   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.797  -6.634   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.261  -6.158   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.581  -4.652   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.437  -3.622   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.972  -4.098   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6    8    9                                             
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    4   13                                                  
CONECT   13   12                                                            
CONECT   14    2   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

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3D PDB for NP0350560 (xiapyrrole D)
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SMILES for NP0350560 (xiapyrrole D)
CO[C@]1(C)C=C(C)C(=O)N1CC(=O)C1=CC=CC=C1
Download
INCHI for NP0350560 (xiapyrrole D)
InChI=1S/C15H17NO3/c1-11-9-15(2,19-3)16(14(11)18)10-13(17)12-7-5-4-6-8-12/h4-9H,10H2,1-3H3/t15-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC15H17NO3
Average Mass259.3050 Da
Monoisotopic Mass259.12084 Da
IUPAC Name(5R)-5-methoxy-3,5-dimethyl-1-(2-oxo-2-phenylethyl)-2,5-dihydro-1H-pyrrol-2-one
Traditional Name(5R)-5-methoxy-3,5-dimethyl-1-(2-oxo-2-phenylethyl)pyrrol-2-one
CAS Registry NumberNot Available
SMILES
CO[C@]1(C)C=C(C)C(=O)N1CC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C15H17NO3/c1-11-9-15(2,19-3)16(14(11)18)10-13(17)12-7-5-4-6-8-12/h4-9H,10H2,1-3H3/t15-/m1/s1
InChI KeySEHILRBUPWZDBG-OAHLLOKOSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 151 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
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
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
logP1.95ChemAxon
pKa (Strongest Acidic)16.16ChemAxon
pKa (Strongest Basic)-0.79ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area46.61 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity73.16 m³·mol⁻¹ChemAxon
Polarizability27.26 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