NP-MRD: Showing NP-Card for Norkhellol (NP0140081)

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Record Information

Version

1.0

Created at

2022-06-29 20:45:09 UTC

Updated at

2022-06-29 20:45:09 UTC

NP-MRD ID

NP0140081

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Norkhellol

Description

Norkhellol belongs to the class of organic compounds known as furanochromones. These are polycyclic aromatic compounds containing a furan ring fused to a 1-benzopyran-4-one ring system. Norkhellol is found in Actaea cimicifuga. Based on a literature review very few articles have been published on Norkhellol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292222452D          

 17 19  0  0  0  0            999 V2000
   -0.8580   -1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    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
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
  4 16  1  0  0  0  0
  1 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0140081

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1=CC(=O)C2=C(O1)C=C1OC=CC1=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C12H8O5/c13-5-6-3-8(14)11-10(17-6)4-9-7(12(11)15)1-2-16-9/h1-4,13,15H,5H2

> <INCHI_KEY>
JSTOHOJGIQJEGF-UHFFFAOYSA-N

> <FORMULA>
C12H8O5

> <MOLECULAR_WEIGHT>
232.191

> <EXACT_MASS>
232.037173358

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
22.17724937967845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-7-(hydroxymethyl)-5H-furo[3,2-g]chromen-5-one

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.3302013816666667

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.718433287117723

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.370530850155001

> <JCHEM_PKA_STRONGEST_BASIC>
-2.819748065749776

> <JCHEM_POLAR_SURFACE_AREA>
79.9

> <JCHEM_REFRACTIVITY>
59.47290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-7-(hydroxymethyl)furo[3,2-g]chromen-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -1.602  -2.367   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.507  -3.613   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.602  -4.859   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.137  -4.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.197  -5.153   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.530  -4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.864  -0.533   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.198  -2.843   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.198  -4.383   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.864  -5.153   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.531  -5.153   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.865  -4.383   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.137  -2.843   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.197  -0.533   0.000  0.00  0.00           O+0
CONECT    1    2   16                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   16                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8   15                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    6                                                       
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15    7   16   17                                                  
CONECT   16   15    4    1                                                  
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₂H₈O₅

Average Mass

232.1910 Da

Monoisotopic Mass

232.03717 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OCC1=CC(=O)C2=C(O1)C=C1OC=CC1=C2O

InChI Identifier

InChI=1S/C12H8O5/c13-5-6-3-8(14)11-10(17-6)4-9-7(12(11)15)1-2-16-9/h1-4,13,15H,5H2

InChI Key

JSTOHOJGIQJEGF-UHFFFAOYSA-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
Actaea cimicifuga	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furanochromones. These are polycyclic aromatic compounds containing a furan ring fused to a 1-benzopyran-4-one ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Furanochromones

Alternative Parents

Substituents

Furanochromone
Benzofuran
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Pyran
Benzenoid
Furan
Heteroaromatic compound
Vinylogous acid
Oxacycle
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Organic oxide
Aromatic alcohol
Organic oxygen compound
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

28424367

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85824328

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Norkhellol (NP0140081)

MOL for NP0140081 (Norkhellol)

3D MOL for NP0140081 (Norkhellol)

3D SDF for NP0140081 (Norkhellol)

3D-SDF for NP0140081 (Norkhellol)

PDB for NP0140081 (Norkhellol)

3D PDB for NP0140081 (Norkhellol)

SMILES for NP0140081 (Norkhellol)

INCHI for NP0140081 (Norkhellol)

Structure for NP0140081 (Norkhellol)

3D Structure for NP0140081 (Norkhellol)