NP-MRD: Showing NP-Card for 4-[(4'-methoxy-5'-{[(2z)-5-methyl-4-pentylpyrrol-2-ylidene]methyl}-1h,1'h-[2,2'-bipyrrol]-5-yl)methyl]phenol (NP0146843)

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Record Information

Version

2.0

Created at

2022-09-02 02:19:28 UTC

Updated at

2022-09-02 02:19:28 UTC

NP-MRD ID

NP0146843

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[(4'-methoxy-5'-{[(2z)-5-methyl-4-pentylpyrrol-2-ylidene]methyl}-1h,1'h-[2,2'-bipyrrol]-5-yl)methyl]phenol

Description

4-[(4'-Methoxy-5'-{[(2Z)-5-methyl-4-pentyl-2H-pyrrol-2-ylidene]methyl}-1H,1'H-[2,2'-bipyrrole]-5-yl)methyl]phenol belongs to the class of organic compounds known as dipyrrins. Dipyrrins are compounds containing two pyrrole rings fused via a methine (-C=) group. 4-[(4'-methoxy-5'-{[(2z)-5-methyl-4-pentylpyrrol-2-ylidene]methyl}-1h,1'h-[2,2'-bipyrrol]-5-yl)methyl]phenol is found in Pseudoalteromonas rubra. Based on a literature review very few articles have been published on 4-[(4'-methoxy-5'-{[(2Z)-5-methyl-4-pentyl-2H-pyrrol-2-ylidene]methyl}-1H,1'H-[2,2'-bipyrrole]-5-yl)methyl]phenol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022204192D          

 32 35  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309022204192D          

 32 35  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0146843

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC1=C\C(=C\C2=C(OC)C=C(N2)C2=CC=C(CC3=CC=C(O)C=C3)N2)N=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C27H31N3O2/c1-4-5-6-7-20-15-22(28-18(20)2)16-26-27(32-3)17-25(30-26)24-13-10-21(29-24)14-19-8-11-23(31)12-9-19/h8-13,15-17,29-31H,4-7,14H2,1-3H3/b22-16-

> <INCHI_KEY>
OXHNVYWPYWEZOW-JWGURIENSA-N

> <FORMULA>
C27H31N3O2

> <MOLECULAR_WEIGHT>
429.564

> <EXACT_MASS>
429.24162725

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
51.273848409630695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(4'-methoxy-5'-{[(2Z)-5-methyl-4-pentyl-2H-pyrrol-2-ylidene]methyl}-1H,1'H-[2,2'-bipyrrole]-5-yl)methyl]phenol

> <ALOGPS_LOGP>
5.72

> <JCHEM_LOGP>
5.682169301333333

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.577721284820278

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.072297395672855

> <JCHEM_PKA_STRONGEST_BASIC>
6.569107808102698

> <JCHEM_POLAR_SURFACE_AREA>
73.39999999999999

> <JCHEM_REFRACTIVITY>
132.7746

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.73e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(4'-methoxy-5'-{[(2Z)-5-methyl-4-pentylpyrrol-2-ylidene]methyl}-1H,1'H-[2,2'-bipyrrole]-5-yl)methyl]phenol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.096  -0.065   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.096  -1.605   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.429  -2.375   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.429  -3.915   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.763  -4.685   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.763  -6.225   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.009  -7.131   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.533  -8.595   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.438  -9.841   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.812 -11.248   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -7.305 -11.568   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -7.144 -13.100   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.811 -13.870   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.404 -13.243   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.373 -14.388   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.143 -15.721   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.517 -17.128   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.985 -17.289   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.080 -16.043   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.451 -16.204   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.078 -17.611   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.609 -17.772   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.173 -18.857   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.359 -18.696   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -5.650 -15.401   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -8.551 -13.726   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.582 -12.582   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -11.113 -12.743   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -12.018 -11.497   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      -6.993  -8.595   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      -6.517  -7.131   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.052  -6.655   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   31                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   30                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   27                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   26                                                  
CONECT   13   12   14   25                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   18                                                       
CONECT   25   16   13                                                       
CONECT   26   12   27                                                       
CONECT   27   26   10   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30    8   31                                                       
CONECT   31   30    6   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₁N₃O₂

Average Mass

429.5640 Da

Monoisotopic Mass

429.24163 Da

IUPAC Name

4-[(4'-methoxy-5'-{[(2Z)-5-methyl-4-pentyl-2H-pyrrol-2-ylidene]methyl}-1H,1'H-[2,2'-bipyrrole]-5-yl)methyl]phenol

Traditional Name

4-[(4'-methoxy-5'-{[(2Z)-5-methyl-4-pentylpyrrol-2-ylidene]methyl}-1H,1'H-[2,2'-bipyrrole]-5-yl)methyl]phenol

CAS Registry Number

Not Available

SMILES

CCCCCC1=C\C(=C\C2=C(OC)C=C(N2)C2=CC=C(CC3=CC=C(O)C=C3)N2)N=C1C

InChI Identifier

InChI=1S/C27H31N3O2/c1-4-5-6-7-20-15-22(28-18(20)2)16-26-27(32-3)17-25(30-26)24-13-10-21(29-24)14-19-8-11-23(31)12-9-19/h8-13,15-17,29-31H,4-7,14H2,1-3H3/b22-16-

InChI Key

OXHNVYWPYWEZOW-JWGURIENSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pseudoalteromonas rubra	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipyrrins. Dipyrrins are compounds containing two pyrrole rings fused via a methine (-C=) group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrroles

Sub Class

Substituted pyrroles

Direct Parent

Dipyrrins

Alternative Parents

Substituents

Dipyrrin
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Ketimine
Ether
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Imine
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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	5.72	ALOGPS
logP	5.68	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	10.07	ChemAxon
pKa (Strongest Basic)	6.57	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	73.4 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	132.77 m³·mol⁻¹	ChemAxon
Polarizability	51.27 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

24639796

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

LOTUS database [Link]

Showing NP-Card for 4-[(4'-methoxy-5'-{[(2z)-5-methyl-4-pentylpyrrol-2-ylidene]methyl}-1h,1'h-[2,2'-bipyrrol]-5-yl)methyl]phenol (NP0146843)

MOL for NP0146843 (4-[(4'-methoxy-5'-{[(2z)-5-methyl-4-pentylpyrrol-2-ylidene]methyl}-1h,1'h-[2,2'-bipyrrol]-5-yl)methyl]phenol)

3D MOL for NP0146843 (4-[(4'-methoxy-5'-{[(2z)-5-methyl-4-pentylpyrrol-2-ylidene]methyl}-1h,1'h-[2,2'-bipyrrol]-5-yl)methyl]phenol)

3D SDF for NP0146843 (4-[(4'-methoxy-5'-{[(2z)-5-methyl-4-pentylpyrrol-2-ylidene]methyl}-1h,1'h-[2,2'-bipyrrol]-5-yl)methyl]phenol)

3D-SDF for NP0146843 (4-[(4'-methoxy-5'-{[(2z)-5-methyl-4-pentylpyrrol-2-ylidene]methyl}-1h,1'h-[2,2'-bipyrrol]-5-yl)methyl]phenol)

PDB for NP0146843 (4-[(4'-methoxy-5'-{[(2z)-5-methyl-4-pentylpyrrol-2-ylidene]methyl}-1h,1'h-[2,2'-bipyrrol]-5-yl)methyl]phenol)

3D PDB for NP0146843 (4-[(4'-methoxy-5'-{[(2z)-5-methyl-4-pentylpyrrol-2-ylidene]methyl}-1h,1'h-[2,2'-bipyrrol]-5-yl)methyl]phenol)

SMILES for NP0146843 (4-[(4'-methoxy-5'-{[(2z)-5-methyl-4-pentylpyrrol-2-ylidene]methyl}-1h,1'h-[2,2'-bipyrrol]-5-yl)methyl]phenol)

INCHI for NP0146843 (4-[(4'-methoxy-5'-{[(2z)-5-methyl-4-pentylpyrrol-2-ylidene]methyl}-1h,1'h-[2,2'-bipyrrol]-5-yl)methyl]phenol)

Structure for NP0146843 (4-[(4'-methoxy-5'-{[(2z)-5-methyl-4-pentylpyrrol-2-ylidene]methyl}-1h,1'h-[2,2'-bipyrrol]-5-yl)methyl]phenol)

3D Structure for NP0146843 (4-[(4'-methoxy-5'-{[(2z)-5-methyl-4-pentylpyrrol-2-ylidene]methyl}-1h,1'h-[2,2'-bipyrrol]-5-yl)methyl]phenol)