NP-MRD: Showing NP-Card for Purpuritenin B (NP0054722)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 00:59:09 UTC

Updated at

2022-04-28 00:59:09 UTC

NP-MRD ID

NP0054722

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Purpuritenin B

Description

Purpuritenin b belongs to the class of organic compounds known as furanochalcones. Furanochalcones are compounds containing a furan ring fused to either ring of a chalcone moiety. Thus, purpuritenin b is considered to be a flavonoid. Purpuritenin B is found in Tephrosia purpurea . Based on a literature review very few articles have been published on Purpuritenin b.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 38 40  0  0  0  0  0  0  0  0999 V2000
   -1.7450   -0.7108    2.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9041   -0.5900    0.6749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3007    0.5359    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4611    1.4776   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0376    1.3491   -0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5323    2.5341   -0.7327 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9098    0.3210   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6449   -1.1171   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265    0.6252   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2979   -0.3463   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3292   -0.3971   -1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3691   -1.2830   -1.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4487   -2.1728   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568   -2.1356    0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4001   -1.2311    0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0501    2.6247   -1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4120    2.7663   -1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2554    1.7986   -0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5781    1.6739   -0.6473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9190    0.5469   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7526   -0.0867    0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6938    0.7013   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6086   -0.3019    2.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8735   -0.0695    2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4727   -1.7384    2.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857   -1.4730   -0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394   -1.7004   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324   -1.4855    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5696    1.6549   -0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3001    0.2665   -2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1814   -1.3369   -1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2706   -2.8686    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073   -2.8269    1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6617   -1.2476    1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4209    3.3974   -1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634    3.6441   -1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9544    0.2203    0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6890   -1.0184    0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 22  2  0
 22 21  1  0
 21 20  2  0
 20 19  1  0
 19 18  1  0
 18 17  2  0
 17 16  1  0
 16  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  4  3  1  0
 15 10  1  0
 18 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
 21 38  1  0
 20 37  1  0
 17 36  1  0
 16 35  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
M  END


  Mrv1652304282202592D          

 22 24  0  0  0  0            999 V2000
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 O   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
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  9 17  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
  1 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0054722

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2C=COC2=CC=C1C(=O)C(\C)=C\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H16O3/c1-13(12-14-6-4-3-5-7-14)18(20)16-8-9-17-15(10-11-22-17)19(16)21-2/h3-12H,1-2H3/b13-12+

> <INCHI_KEY>
NEHCUOFNXQUQDO-OUKQBFOZSA-N

> <FORMULA>
C19H16O3

> <MOLECULAR_WEIGHT>
292.334

> <EXACT_MASS>
292.109944375

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
31.780999556870654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-1-(4-methoxy-1-benzofuran-5-yl)-2-methyl-3-phenylprop-2-en-1-one

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
4.287327933333332

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.863979289860202

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
86.53840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
purpuritenin B

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.198   0.237   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.198   1.777   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.531  -0.533   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.865   0.237   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.199  -0.533   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.533   0.237   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.866  -0.533   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.866  -2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.533  -2.843   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.199  -2.073   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.531  -2.073   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.530   1.777   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.864   2.547   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.268  -2.549   0.000  0.00  0.00           O+0
CONECT    1    2    6   22                                                  
CONECT    2    1    3   20                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    9                                                            
CONECT   18    3   19                                                       
CONECT   19   18                                                            
CONECT   20    2   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    1                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₁₆O₃

Average Mass

292.3340 Da

Monoisotopic Mass

292.10994 Da

IUPAC Name

(2E)-1-(4-methoxy-1-benzofuran-5-yl)-2-methyl-3-phenylprop-2-en-1-one

Traditional Name

purpuritenin B

CAS Registry Number

Not Available

SMILES

COC1=C2C=COC2=CC=C1C(=O)C(\C)=C\C1=CC=CC=C1

InChI Identifier

InChI=1S/C19H16O3/c1-13(12-14-6-4-3-5-7-14)18(20)16-8-9-17-15(10-11-22-17)19(16)21-2/h3-12H,1-2H3/b13-12+

InChI Key

NEHCUOFNXQUQDO-OUKQBFOZSA-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
Tephrosia purpurea	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furanochalcones. Furanochalcones are compounds containing a furan ring fused to either ring of a chalcone moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

Furanochalcones

Alternative Parents

Substituents

Furanochalcone
Cinnamic acid or derivatives
Benzofuran
Anisole
Phenol ether
Aryl ketone
Alkyl aryl ether
Alpha-branched alpha,beta-unsaturated-ketone
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Alpha,beta-unsaturated ketone
Enone
Furan
Acryloyl-group
Ketone
Ether
Organoheterocyclic compound
Oxacycle
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120004 )

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	4.08	ALOGPS
logP	4.29	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	39.44 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	86.54 m³·mol⁻¹	ChemAxon
Polarizability	31.78 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

C00007023

Chemspider ID

24845854

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42607514

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Purpuritenin B (NP0054722)

MOL for NP0054722 (Purpuritenin B)

3D MOL for NP0054722 (Purpuritenin B)

3D SDF for NP0054722 (Purpuritenin B)

3D-SDF for NP0054722 (Purpuritenin B)

PDB for NP0054722 (Purpuritenin B)

3D PDB for NP0054722 (Purpuritenin B)

SMILES for NP0054722 (Purpuritenin B)

INCHI for NP0054722 (Purpuritenin B)

Structure for NP0054722 (Purpuritenin B)

3D Structure for NP0054722 (Purpuritenin B)