NP-MRD: Showing NP-Card for Candenatone (NP0054419)

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Record Information

Version

2.0

Created at

2022-04-28 00:47:00 UTC

Updated at

2022-04-28 00:47:00 UTC

NP-MRD ID

NP0054419

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Candenatone

Description

4-[(5Z,12R)-12-(2-hydroxy-4-methoxyphenyl)-7-(4-hydroxyphenyl)-4,14-dioxatricyclo[8.4.0.0³,⁸]Tetradeca-1,3(8),6,9-tetraen-5-ylidene]-3-methoxycyclohexa-2,5-dien-1-one belongs to the class of organic compounds known as pyranoneoflavonoids. Pyranoneoflavonoids are compounds containing a pyran ring fused to either ring A, B, or C of the neoflavonoid skeleton. Neoflavonoids are compounds with a structure based on the 4-phenylchromene backbone. Candenatone is found in Dalbergia candenatensis. Based on a literature review very few articles have been published on 4-[(5Z,12R)-12-(2-hydroxy-4-methoxyphenyl)-7-(4-hydroxyphenyl)-4,14-dioxatricyclo[8.4.0.0³,⁸]Tetradeca-1,3(8),6,9-tetraen-5-ylidene]-3-methoxycyclohexa-2,5-dien-1-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282202472D          

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M  END

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M  END


  Mrv1652304282202472D          

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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 22 32  1  0  0  0  0
  1 32  1  0  0  0  0
 20 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0054419

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C([C@@H]2COC3=CC4=C(C=C3C2)C(=C\C(O4)=C2/C=CC(=O)C=C2OC)C2=CC=C(O)C=C2)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H26O7/c1-36-23-8-10-24(28(35)14-23)20-11-19-12-27-26(18-3-5-21(33)6-4-18)15-31(39-32(27)16-29(19)38-17-20)25-9-7-22(34)13-30(25)37-2/h3-10,12-16,20,33,35H,11,17H2,1-2H3/b31-25-/t20-/m0/s1

> <INCHI_KEY>
GZBCORXEBIYZIE-HNOWIDAKSA-N

> <FORMULA>
C32H26O7

> <MOLECULAR_WEIGHT>
522.553

> <EXACT_MASS>
522.167853177

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
56.45239301029577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(2Z,7R)-7-(2-hydroxy-4-methoxyphenyl)-4-(4-hydroxyphenyl)-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-ylidene]-3-methoxycyclohexa-2,5-dien-1-one

> <ALOGPS_LOGP>
5.82

> <JCHEM_LOGP>
4.649268823333332

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.834238486703065

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.846989157032027

> <JCHEM_PKA_STRONGEST_BASIC>
-4.318572878511714

> <JCHEM_POLAR_SURFACE_AREA>
94.45

> <JCHEM_REFRACTIVITY>
160.503

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2Z,7R)-7-(2-hydroxy-4-methoxyphenyl)-4-(4-hydroxyphenyl)-6H,7H,8H-pyrano[3,2-g]chromen-2-ylidene]-3-methoxycyclohexa-2,5-dien-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

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       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
CONECT    1    2    6   32                                                  
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    4                                                       
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16                                                            
CONECT   18   14   19                                                       
CONECT   19   18                                                            
CONECT   20    2   21   33                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   32                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   23                                                       
CONECT   30   24   31                                                       
CONECT   31   30                                                            
CONECT   32   22    1                                                       
CONECT   33   20   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   36                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₂₆O₇

Average Mass

522.5530 Da

Monoisotopic Mass

522.16785 Da

IUPAC Name

4-[(2Z,7R)-7-(2-hydroxy-4-methoxyphenyl)-4-(4-hydroxyphenyl)-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-ylidene]-3-methoxycyclohexa-2,5-dien-1-one

Traditional Name

4-[(2Z,7R)-7-(2-hydroxy-4-methoxyphenyl)-4-(4-hydroxyphenyl)-6H,7H,8H-pyrano[3,2-g]chromen-2-ylidene]-3-methoxycyclohexa-2,5-dien-1-one

CAS Registry Number

Not Available

SMILES

COC1=CC=C([C@@H]2COC3=CC4=C(C=C3C2)C(=C\C(O4)=C2/C=CC(=O)C=C2OC)C2=CC=C(O)C=C2)C(O)=C1

InChI Identifier

InChI=1S/C32H26O7/c1-36-23-8-10-24(28(35)14-23)20-11-19-12-27-26(18-3-5-21(33)6-4-18)15-31(39-32(27)16-29(19)38-17-20)25-9-7-22(34)13-30(25)37-2/h3-10,12-16,20,33,35H,11,17H2,1-2H3/b31-25-/t20-/m0/s1

InChI Key

GZBCORXEBIYZIE-HNOWIDAKSA-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
Dalbergia candenatensis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoneoflavonoids. Pyranoneoflavonoids are compounds containing a pyran ring fused to either ring A, B, or C of the neoflavonoid skeleton. Neoflavonoids are compounds with a structure based on the 4-phenylchromene backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Neoflavonoids

Sub Class

Pyranoneoflavonoids

Direct Parent

Pyranoneoflavonoids

Alternative Parents

Substituents

4p-methoxyisoflavonoid
Pyranoneoflavonoid
Isoflavanol
Hydroxyisoflavonoid
Isoflavan
Isoflavonoid skeleton
Isoflavonoid
Neoflavene
Pyranochromene
Chromane
Benzopyran
Methoxyphenol
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
P-quinomethane
Phenol ether
Quinomethane
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Vinylogous ester
Cyclic ketone
Ketone
Ether
Oxacycle
Organoheterocyclic compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
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
logP	5.82	ALOGPS
logP	4.65	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	8.85	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	94.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	160.5 m³·mol⁻¹	ChemAxon
Polarizability	56.45 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	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

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

14158173

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Candenatone (NP0054419)

MOL for NP0054419 (Candenatone)

3D MOL for NP0054419 (Candenatone)

3D SDF for NP0054419 (Candenatone)

3D-SDF for NP0054419 (Candenatone)

PDB for NP0054419 (Candenatone)

3D PDB for NP0054419 (Candenatone)

SMILES for NP0054419 (Candenatone)

INCHI for NP0054419 (Candenatone)

Structure for NP0054419 (Candenatone)

3D Structure for NP0054419 (Candenatone)