NP-MRD: Showing NP-Card for (2e)-1-[(10ar)-4-hydroxy-2-methoxy-7,7-dimethyl-8,10a-dihydroxanthen-3-yl]-3-phenylprop-2-en-1-one (NP0261758)

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Record Information

Version

2.0

Created at

2022-09-08 04:17:28 UTC

Updated at

2022-09-08 04:17:28 UTC

NP-MRD ID

NP0261758

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-1-[(10ar)-4-hydroxy-2-methoxy-7,7-dimethyl-8,10a-dihydroxanthen-3-yl]-3-phenylprop-2-en-1-one

Description

1-[(4AR)-5-hydroxy-7-methoxy-2,2-dimethyl-2,4a-dihydro-1H-xanthen-6-yl]-3-phenylprop-2-en-1-one belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position. (2e)-1-[(10ar)-4-hydroxy-2-methoxy-7,7-dimethyl-8,10a-dihydroxanthen-3-yl]-3-phenylprop-2-en-1-one is found in Pongamia pinnata. Based on a literature review very few articles have been published on 1-[(4aR)-5-hydroxy-7-methoxy-2,2-dimethyl-2,4a-dihydro-1H-xanthen-6-yl]-3-phenylprop-2-en-1-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082206172D          

 29 32  0  0  1  0            999 V2000
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    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 19 41  1  0
M  END


  Mrv1652309082206172D          

 29 32  0  0  1  0            999 V2000
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0261758

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(O[C@@H]3C=CC(C)(C)CC3=C2)C(O)=C1C(=O)\C=C\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O4/c1-25(2)12-11-20-18(15-25)13-17-14-21(28-3)22(23(27)24(17)29-20)19(26)10-9-16-7-5-4-6-8-16/h4-14,20,27H,15H2,1-3H3/b10-9+/t20-/m1/s1

> <INCHI_KEY>
QTWZOWNZCNFVCL-SQUSKLHYSA-N

> <FORMULA>
C25H24O4

> <MOLECULAR_WEIGHT>
388.463

> <EXACT_MASS>
388.167459253

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
44.248152586235264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-1-[(4aR)-5-hydroxy-7-methoxy-2,2-dimethyl-2,4a-dihydro-1H-xanthen-6-yl]-3-phenylprop-2-en-1-one

> <JCHEM_LOGP>
5.826913904000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.708204606542477

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.643670259315142

> <JCHEM_PKA_STRONGEST_BASIC>
-4.617857344962964

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
116.66740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-1-[(10aR)-4-hydroxy-2-methoxy-7,7-dimethyl-8,10a-dihydroxanthen-3-yl]-3-phenylprop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.004  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.517   1.273   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.527   2.987   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   29                                                  
CONECT    6    5    7   20                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    3   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20    6   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28                                                       
CONECT   28   27   21   29                                                  
CONECT   29   28    5                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₄O₄

Average Mass

388.4630 Da

Monoisotopic Mass

388.16746 Da

IUPAC Name

(2E)-1-[(4aR)-5-hydroxy-7-methoxy-2,2-dimethyl-2,4a-dihydro-1H-xanthen-6-yl]-3-phenylprop-2-en-1-one

Traditional Name

(2E)-1-[(10aR)-4-hydroxy-2-methoxy-7,7-dimethyl-8,10a-dihydroxanthen-3-yl]-3-phenylprop-2-en-1-one

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(O[C@@H]3C=CC(C)(C)CC3=C2)C(O)=C1C(=O)\C=C\C1=CC=CC=C1

InChI Identifier

InChI=1S/C25H24O4/c1-25(2)12-11-20-18(15-25)13-17-14-21(28-3)22(23(27)24(17)29-20)19(26)10-9-16-7-5-4-6-8-16/h4-14,20,27H,15H2,1-3H3/b10-9+/t20-/m1/s1

InChI Key

QTWZOWNZCNFVCL-SQUSKLHYSA-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
Pongamia pinnata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

2'-Hydroxychalcones

Alternative Parents

Substituents

2'-hydroxychalcone
Dibenzopyran
Xanthene
Benzopyran
1-benzopyran
Anisole
Styrene
Aryl ketone
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Enone
Acryloyl-group
Alpha,beta-unsaturated ketone
Vinylogous acid
Ketone
Ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
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	5.83	ChemAxon
pKa (Strongest Acidic)	7.64	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	116.67 m³·mol⁻¹	ChemAxon
Polarizability	44.25 Å³	ChemAxon
Number of Rings	4	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

163185946

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e)-1-[(10ar)-4-hydroxy-2-methoxy-7,7-dimethyl-8,10a-dihydroxanthen-3-yl]-3-phenylprop-2-en-1-one (NP0261758)

MOL for NP0261758 ((2e)-1-[(10ar)-4-hydroxy-2-methoxy-7,7-dimethyl-8,10a-dihydroxanthen-3-yl]-3-phenylprop-2-en-1-one)

3D MOL for NP0261758 ((2e)-1-[(10ar)-4-hydroxy-2-methoxy-7,7-dimethyl-8,10a-dihydroxanthen-3-yl]-3-phenylprop-2-en-1-one)

3D SDF for NP0261758 ((2e)-1-[(10ar)-4-hydroxy-2-methoxy-7,7-dimethyl-8,10a-dihydroxanthen-3-yl]-3-phenylprop-2-en-1-one)

3D-SDF for NP0261758 ((2e)-1-[(10ar)-4-hydroxy-2-methoxy-7,7-dimethyl-8,10a-dihydroxanthen-3-yl]-3-phenylprop-2-en-1-one)

PDB for NP0261758 ((2e)-1-[(10ar)-4-hydroxy-2-methoxy-7,7-dimethyl-8,10a-dihydroxanthen-3-yl]-3-phenylprop-2-en-1-one)

3D PDB for NP0261758 ((2e)-1-[(10ar)-4-hydroxy-2-methoxy-7,7-dimethyl-8,10a-dihydroxanthen-3-yl]-3-phenylprop-2-en-1-one)

SMILES for NP0261758 ((2e)-1-[(10ar)-4-hydroxy-2-methoxy-7,7-dimethyl-8,10a-dihydroxanthen-3-yl]-3-phenylprop-2-en-1-one)

INCHI for NP0261758 ((2e)-1-[(10ar)-4-hydroxy-2-methoxy-7,7-dimethyl-8,10a-dihydroxanthen-3-yl]-3-phenylprop-2-en-1-one)

Structure for NP0261758 ((2e)-1-[(10ar)-4-hydroxy-2-methoxy-7,7-dimethyl-8,10a-dihydroxanthen-3-yl]-3-phenylprop-2-en-1-one)

3D Structure for NP0261758 ((2e)-1-[(10ar)-4-hydroxy-2-methoxy-7,7-dimethyl-8,10a-dihydroxanthen-3-yl]-3-phenylprop-2-en-1-one)