NP-MRD: Showing NP-Card for xiapyrrole E (NP0350561)

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Record Information

Version

2.0

Created at

2024-12-23 05:54:30 UTC

Updated at

2024-12-25 00:04:01 UTC

NP-MRD ID

NP0350561

Natural Product DOI

https://doi.org/10.57994/3537

Secondary Accession Numbers

None

Natural Product Identification

Common Name

xiapyrrole E

Description

Based on a literature review very few articles have been published on xiapyrrole E.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03222306032D          

 18 19  0  0  0  0            999 V2000
   -0.7145    9.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    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
   -1.4289    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.7036    0.0000 N   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
    1.4521    4.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6236    5.2806    0.0000 O   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
   -0.4125    3.4340    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
   -1.4521    4.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  4  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  2  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0350561

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(C)=C(C=O)N1CCC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H17NO2/c1-11-9-12(2)16(15(11)10-17)8-7-13-3-5-14(18)6-4-13/h3-6,9-10,18H,7-8H2,1-2H3

> <INCHI_KEY>
BXSXEVTVGMKJAU-UHFFFAOYSA-N

> <FORMULA>
C15H17NO2

> <MOLECULAR_WEIGHT>
243.306

> <EXACT_MASS>
243.125928791

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
27.393461963241197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2-(4-hydroxyphenyl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carbaldehyde

> <JCHEM_LOGP>
3.331861175666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.829444732734265

> <JCHEM_PKA_STRONGEST_BASIC>
-5.848787474424215

> <JCHEM_POLAR_SURFACE_AREA>
42.230000000000004

> <JCHEM_REFRACTIVITY>
73.71440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-[2-(4-hydroxyphenyl)ethyl]-3,5-dimethylpyrrole-2-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

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      -1.334  17.250   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.334  15.710   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000  14.940   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000  13.400   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  14.940   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  13.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  12.630   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  11.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.000  10.320   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -0.000   8.780   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.246   7.875   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.711   8.351   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.031   9.857   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.770   6.410   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.675   5.164   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.770   6.410   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.246   7.875   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.711   8.351   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3    7                                                       
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    4    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   10   18                                                  
CONECT   18   17                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₁₇NO₂

Average Mass

243.3060 Da

Monoisotopic Mass

243.12593 Da

IUPAC Name

1-[2-(4-hydroxyphenyl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carbaldehyde

Traditional Name

1-[2-(4-hydroxyphenyl)ethyl]-3,5-dimethylpyrrole-2-carbaldehyde

CAS Registry Number

Not Available

SMILES

CC1=CC(C)=C(C=O)N1CCC1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C15H17NO2/c1-11-9-12(2)16(15(11)10-17)8-7-13-3-5-14(18)6-4-13/h3-6,9-10,18H,7-8H2,1-2H3

InChI Key

BXSXEVTVGMKJAU-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	minah@kiost.ac.kr	Korea Institute of Ocean Science & Technology	LEE Min Ah	2024-12-23	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	minah@kiost.ac.kr	Korea Institute of Ocean Science & Technology	LEE Min Ah	2024-12-23	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	minah@kiost.ac.kr	Korea Institute of Ocean Science & Technology	LEE Min Ah	2024-12-23	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	minah@kiost.ac.kr	Korea Institute of Ocean Science & Technology	LEE Min Ah	2024-12-23	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	minah@kiost.ac.kr	Korea Institute of Ocean Science & Technology	LEE Min Ah	2024-12-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	minah@kiost.ac.kr	Korea Institute of Ocean Science & Technology	LEE Min Ah	2024-12-23	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces xiamenensis		Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.33	ChemAxon
pKa (Strongest Acidic)	9.83	ChemAxon
pKa (Strongest Basic)	-5.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	42.23 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	73.71 m³·mol⁻¹	ChemAxon
Polarizability	27.39 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for xiapyrrole E (NP0350561)

MOL for NP0350561 (xiapyrrole E)

3D MOL for NP0350561 (xiapyrrole E)

3D SDF for NP0350561 (xiapyrrole E)

3D-SDF for NP0350561 (xiapyrrole E)

PDB for NP0350561 (xiapyrrole E)

3D PDB for NP0350561 (xiapyrrole E)

SMILES for NP0350561 (xiapyrrole E)

INCHI for NP0350561 (xiapyrrole E)

Structure for NP0350561 (xiapyrrole E)

3D Structure for NP0350561 (xiapyrrole E)