NP-MRD: Showing NP-Card for Planchol E (NP0141229)

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Record Information

Version

1.0

Created at

2022-06-29 22:18:46 UTC

Updated at

2022-06-29 22:18:46 UTC

NP-MRD ID

NP0141229

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Planchol E

Description

Planchol E belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. Planchol E is found in Pinus yunnanensis. It was first documented in 2011 (PMID: 21534040). Based on a literature review very few articles have been published on Planchol E.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 33 36  0  0  0  0  0  0  0  0999 V2000
   -1.1779    1.9000   -1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5873    1.4054    0.0249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4927    2.3098    0.6249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821    1.5717    1.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0127    2.0308    2.3637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4340    0.1943    0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912    0.0935   -0.1392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2155   -0.8727    0.3429 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3434   -1.0919   -0.7193 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271   -1.0372   -0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973   -1.2290   -1.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744   -1.1680   -1.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9067   -1.3657   -2.9768 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7663   -0.9143   -0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0065   -0.7192    0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209   -0.4639    1.7676 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6327   -0.7797    0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641   -0.5924    1.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052   -0.9271    2.7930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891   -0.0143    1.4331 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5055    1.2197    0.8427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822    2.1231   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838    2.8010   -1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    1.1323   -2.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3328   -0.5704    1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3848    0.0542    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6149   -0.1173   -1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6592   -1.7973    0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030   -1.4285   -2.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1243   -0.5397   -3.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8347   -0.8648   -0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -0.2943    2.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2143   -0.0478    2.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2 21  1  0
 21 20  1  0
 20  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
  8  7  1  0
  7  6  1  0
  6  4  1  0
  4  5  2  0
  4  3  1  0
  7  2  1  0
  3  2  1  0
 18 20  1  0
 17 10  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
 20 33  1  1
  8 28  1  1
 11 29  1  0
 13 30  1  0
 14 31  1  0
 16 32  1  0
  7 27  1  6
  6 25  1  0
  6 26  1  0
M  END


  Mrv1652306302200182D          

 21 24  0  0  1  0            999 V2000
    4.4274   -0.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712   -0.2047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7149    0.5394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3126    1.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0381    0.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7823    1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8889   -0.0959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971    0.4306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7479   -0.3808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4735   -0.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9707   -0.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215   -1.4687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3426   -0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5653   -0.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0628    0.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864    0.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8637    1.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4918    0.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.9655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417    1.4823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161   -1.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  2 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  6  0  0  0
 16 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0141229

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@]12O[C@H]3[C@H](OC4=CC(O)=CC(O)=C4C3=O)[C@H]1CC(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O7/c1-14-6(4-9(17)20-14)12-13(21-14)11(18)10-7(16)2-5(15)3-8(10)19-12/h2-3,6,12-13,15-16H,4H2,1H3/t6-,12-,13-,14+/m1/s1

> <INCHI_KEY>
OLEZSRAOQOUXOE-HVEUFLKGSA-N

> <FORMULA>
C14H12O7

> <MOLECULAR_WEIGHT>
292.243

> <EXACT_MASS>
292.058302726

$$$$

HEADER    PROTEIN                                 30-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-22         0                                  
HETATM    1  C   UNK     0       8.264  -1.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.599  -0.382   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.935   1.007   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.050   2.069   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.405   1.336   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.794   2.001   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       9.126  -0.179   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.408   0.804   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.129  -0.711   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.484  -1.444   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.679  -1.227   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.400  -2.742   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.506  -0.228   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.055  -0.745   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.117   0.254   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.161   1.768   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.612   2.285   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.785   1.286   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.236   1.802   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.011   2.767   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.777  -2.259   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   10                                             
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    2                                                       
CONECT    8    3    9   19                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    2                                                       
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18    8                                                       
CONECT   20   16                                                            
CONECT   21   14                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   48    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₄H₁₂O₇

Average Mass

292.2430 Da

Monoisotopic Mass

292.05830 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@]12O[C@H]3[C@H](OC4=CC(O)=CC(O)=C4C3=O)[C@H]1CC(=O)O2

InChI Identifier

InChI=1S/C14H12O7/c1-14-6(4-9(17)20-14)12-13(21-14)11(18)10-7(16)2-5(15)3-8(10)19-12/h2-3,6,12-13,15-16H,4H2,1H3/t6-,12-,13-,14+/m1/s1

InChI Key

OLEZSRAOQOUXOE-HVEUFLKGSA-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
Pinus yunnanensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Chromones

Alternative Parents

Substituents

Chromone
Furofuran
Aryl ketone
Aryl alkyl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Ketal
Gamma butyrolactone
Monosaccharide
Benzenoid
Oxolane
Vinylogous acid
Carboxylic acid ester
Ketone
Lactone
Oxacycle
Carboxylic acid derivative
Ether
Acetal
Monocarboxylic acid or derivatives
Aldehyde
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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

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

62787020

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53350155

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lei T, Li Y, Li DM, Liu GM, Liu JK, Wang F: A novel phenolic compound from Pinus yunnanensis. J Asian Nat Prod Res. 2011 May;13(5):425-9. doi: 10.1080/10286020.2011.565747. [PubMed:21534040 ]

Showing NP-Card for Planchol E (NP0141229)

MOL for NP0141229 (Planchol E)

3D MOL for NP0141229 (Planchol E)

3D SDF for NP0141229 (Planchol E)

3D-SDF for NP0141229 (Planchol E)

PDB for NP0141229 (Planchol E)

3D PDB for NP0141229 (Planchol E)

SMILES for NP0141229 (Planchol E)

INCHI for NP0141229 (Planchol E)

Structure for NP0141229 (Planchol E)

3D Structure for NP0141229 (Planchol E)