NP-MRD: Showing NP-Card for Biotripyrrin-b (NP0087043)

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Record Information

Version

2.0

Created at

2022-05-11 16:38:17 UTC

Updated at

2022-05-11 16:38:17 UTC

NP-MRD ID

NP0087043

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Biotripyrrin-b

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305221921012D          

 36 38  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652305221921012D          

 36 38  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0087043

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(C1=C(C)C(CCC(O)=O)=C(N1)C([H])=C1N=C(O)C(C)=C1CCC(O)=O)=C1/N=C(O)C(C=C)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C25H27N3O6/c1-5-15-12(2)19(27-25(15)34)10-18-13(3)16(6-8-22(29)30)20(26-18)11-21-17(7-9-23(31)32)14(4)24(33)28-21/h5,10-11,26H,1,6-9H2,2-4H3,(H,27,34)(H,28,33)(H,29,30)(H,31,32)/b19-10+,21-11?

> <INCHI_KEY>
PMIYFUGIVLGYIZ-DKZBVYGNSA-N

> <FORMULA>
C25H27N3O6

> <MOLECULAR_WEIGHT>
465.4984

> <EXACT_MASS>
465.189985611

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
51.134667345488346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-{[3-(2-carboxyethyl)-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-5-{[(2E)-4-ethenyl-5-hydroxy-3-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
1.3760866950816733

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8314447068671798

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3664536978636934

> <JCHEM_PKA_STRONGEST_BASIC>
5.698526637369872

> <JCHEM_POLAR_SURFACE_AREA>
155.57

> <JCHEM_REFRACTIVITY>
130.6965

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-{[3-(2-carboxyethyl)-5-hydroxy-4-methylpyrrol-2-ylidene]methyl}-5-{[(2E)-4-ethenyl-5-hydroxy-3-methylpyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0       8.910   6.342   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.955   3.603   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.161  -2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.293   2.621   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.244   5.572   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.222  -0.711   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.582   4.591   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.222  -2.251   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.249   5.361   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.919   0.416   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.872   2.621   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.490   3.127   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.481  -0.567   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.828   2.146   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.244   4.032   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.888   0.059   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.582   3.051   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.451   0.577   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.014   1.662   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.727   1.591   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.336   2.146   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.556  -3.021   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.249   6.901   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.352   0.681   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.998   3.127   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      14.221   1.911   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       9.474   1.662   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      18.812   0.681   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0      19.889  -2.251   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      18.556  -4.561   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      16.915   7.671   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      19.582   7.671   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      21.257  -0.565   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       7.534   3.603   0.000  0.00  0.00           O+0
HETATM   35  H   UNK     0      11.293  -0.990   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      16.551   4.128   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4   14                                                            
CONECT    5    1   15                                                       
CONECT    6    8   16                                                       
CONECT    7    9   17                                                       
CONECT    8    6   22                                                       
CONECT    9    7   23                                                       
CONECT   10   18   19   35                                                  
CONECT   11   20   21   36                                                  
CONECT   12    2   15   19                                                  
CONECT   13    3   16   18                                                  
CONECT   14    4   17   24                                                  
CONECT   15    5   12   25                                                  
CONECT   16    6   13   20                                                  
CONECT   17    7   14   21                                                  
CONECT   18   10   13   26                                                  
CONECT   19   10   12   27                                                  
CONECT   20   11   16   26                                                  
CONECT   21   11   17   28                                                  
CONECT   22    8   29   30                                                  
CONECT   23    9   31   32                                                  
CONECT   24   14   28   33                                                  
CONECT   25   15   27   34                                                  
CONECT   26   18   20                                                       
CONECT   27   19   25                                                       
CONECT   28   21   24                                                       
CONECT   29   22                                                            
CONECT   30   22                                                            
CONECT   31   23                                                            
CONECT   32   23                                                            
CONECT   33   24                                                            
CONECT   34   25                                                            
CONECT   35   10                                                            
CONECT   36   11                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₇N₃O₆

Average Mass

465.4984 Da

Monoisotopic Mass

465.18999 Da

IUPAC Name

3-(2-{[3-(2-carboxyethyl)-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-5-{[(2E)-4-ethenyl-5-hydroxy-3-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid

Traditional Name

3-(2-{[3-(2-carboxyethyl)-5-hydroxy-4-methylpyrrol-2-ylidene]methyl}-5-{[(2E)-4-ethenyl-5-hydroxy-3-methylpyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(C1=C(C)C(CCC(O)=O)=C(N1)C([H])=C1N=C(O)C(C)=C1CCC(O)=O)=C1/N=C(O)C(C=C)=C1C

InChI Identifier

InChI=1S/C25H27N3O6/c1-5-15-12(2)19(27-25(15)34)10-18-13(3)16(6-8-22(29)30)20(26-18)11-21-17(7-9-23(31)32)14(4)24(33)28-21/h5,10-11,26H,1,6-9H2,2-4H3,(H,27,34)(H,28,33)(H,29,30)(H,31,32)/b19-10+,21-11?

InChI Key

PMIYFUGIVLGYIZ-DKZBVYGNSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as substituted pyrroles. These are heterocyclic compounds containing a pyrrole ring substituted at one or more positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrroles

Sub Class

Substituted pyrroles

Direct Parent

Substituted pyrroles

Alternative Parents

Substituents

Substituted pyrrole
Dicarboxylic acid or derivatives
Heteroaromatic compound
Pyrroline
Secondary carboxylic acid amide
Lactam
Carboxamide group
Azacycle
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	1.61	ALOGPS
logP	1.38	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.37	ChemAxon
pKa (Strongest Basic)	5.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.57 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	130.7 m³·mol⁻¹	ChemAxon
Polarizability	51.13 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

FDB023139

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

Not Available

Showing NP-Card for Biotripyrrin-b (NP0087043)

MOL for NP0087043 (Biotripyrrin-b)

3D MOL for NP0087043 (Biotripyrrin-b)

3D SDF for NP0087043 (Biotripyrrin-b)

3D-SDF for NP0087043 (Biotripyrrin-b)

PDB for NP0087043 (Biotripyrrin-b)

3D PDB for NP0087043 (Biotripyrrin-b)

SMILES for NP0087043 (Biotripyrrin-b)

INCHI for NP0087043 (Biotripyrrin-b)

Structure for NP0087043 (Biotripyrrin-b)

3D Structure for NP0087043 (Biotripyrrin-b)