NP-MRD: Showing NP-Card for trans-2,3-Dihydro-3-ethoxyeuparin (NP0138895)

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Record Information

Version

2.0

Created at

2022-06-29 19:22:07 UTC

Updated at

2022-06-29 19:22:07 UTC

NP-MRD ID

NP0138895

Secondary Accession Numbers

None

Natural Product Identification

Common Name

trans-2,3-Dihydro-3-ethoxyeuparin

Description

Trans-2,3-Dihydro-3-ethoxyeuparin belongs to the class of organic compounds known as acetophenones. These are organic compounds containing the acetophenone structure. Based on a literature review very few articles have been published on trans-2,3-Dihydro-3-ethoxyeuparin.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 37 38  0  0  0  0  0  0  0  0999 V2000
   -3.8980   -0.8368    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8523   -1.5868   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1521   -3.0684   -0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466   -1.2497   -0.0920 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9548   -1.4302   -1.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880   -1.0270   -1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5478   -1.3754   -1.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968   -0.8095   -1.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698   -1.2327   -2.3779 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8951    0.1230   -0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1374    0.7743   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0922    1.7824    0.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2182    0.5015   -0.7932 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951    0.4615   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037   -0.1006   -0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9397    0.0865    0.1702 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8321    0.5224    1.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0858    1.8387    1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4041    2.3931    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8880   -1.2631    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8138    0.2128    0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2084   -3.2311   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5355   -3.3684   -1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8134   -3.6685    0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660   -2.0317    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4858   -2.1169   -2.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7852   -0.9593   -2.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162    2.5544    0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0602    2.3220    0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515    1.3139    1.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7898    1.2078    0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630    0.8678   -0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3239    2.4917    1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    2.1025    2.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6582    2.3008    0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328    3.5137    1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2559    1.9855    1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 14  1  0
 14 15  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  4  2  1  0
  2  3  1  0
  2  1  2  3
 15 16  1  0
 15  6  1  0
 19 35  1  0
 19 36  1  0
 19 37  1  0
 18 33  1  0
 18 34  1  0
 16 32  1  6
  4 25  1  1
  7 26  1  0
  9 27  1  0
 14 31  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  1 20  1  0
  1 21  1  0
M  END


  Mrv1652306292221222D          

 19 20  0  0  1  0            999 V2000
   -0.1781   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  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
  4 12  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  9 16  1  0  0  0  0
  5 17  1  1  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138895

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCO[C@@H]1[C@H](OC2=CC(O)=C(C=C12)C(C)=O)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O4/c1-5-18-15-11-6-10(9(4)16)12(17)7-13(11)19-14(15)8(2)3/h6-7,14-15,17H,2,5H2,1,3-4H3/t14-,15+/m1/s1

> <INCHI_KEY>
QNJYTQXDJVGVND-CABCVRRESA-N

> <FORMULA>
C15H18O4

> <MOLECULAR_WEIGHT>
262.305

> <EXACT_MASS>
262.12050906

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.6812985283447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2R,3S)-3-ethoxy-6-hydroxy-2-(prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethan-1-one

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.87486173

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.545932638488658

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.970556098554233

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1229041715930475

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
72.0367

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,3S)-3-ethoxy-6-hydroxy-2-(prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone

> <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      -0.333  -5.798   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.143  -4.334   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.650  -4.013   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.126  -0.057   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.591  -2.843   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.925  -2.073   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.591  -4.383   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.591   0.237   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.090   0.031   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.090  -2.637   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6   17                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    4    7                                                  
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    9                                                            
CONECT   17    5   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₁₈O₄

Average Mass

262.3050 Da

Monoisotopic Mass

262.12051 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

1015698-14-2

SMILES

CCO[C@@H]1[C@H](OC2=CC(O)=C(C=C12)C(C)=O)C(C)=C

InChI Identifier

InChI=1S/C15H18O4/c1-5-18-15-11-6-10(9(4)16)12(17)7-13(11)19-14(15)8(2)3/h6-7,14-15,17H,2,5H2,1,3-4H3/t14-,15+/m1/s1

InChI Key

QNJYTQXDJVGVND-CABCVRRESA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acetophenones. These are organic compounds containing the acetophenone structure.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Acetophenones

Direct Parent

Acetophenones

Alternative Parents

Substituents

Acetophenone
Coumaran
Aryl ketone
Aryl alkyl ketone
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Vinylogous acid
Ketone
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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

34965534

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122403922

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for trans-2,3-Dihydro-3-ethoxyeuparin (NP0138895)

MOL for NP0138895 (trans-2,3-Dihydro-3-ethoxyeuparin)

3D MOL for NP0138895 (trans-2,3-Dihydro-3-ethoxyeuparin)

3D SDF for NP0138895 (trans-2,3-Dihydro-3-ethoxyeuparin)

3D-SDF for NP0138895 (trans-2,3-Dihydro-3-ethoxyeuparin)

PDB for NP0138895 (trans-2,3-Dihydro-3-ethoxyeuparin)

3D PDB for NP0138895 (trans-2,3-Dihydro-3-ethoxyeuparin)

SMILES for NP0138895 (trans-2,3-Dihydro-3-ethoxyeuparin)

INCHI for NP0138895 (trans-2,3-Dihydro-3-ethoxyeuparin)

Structure for NP0138895 (trans-2,3-Dihydro-3-ethoxyeuparin)

3D Structure for NP0138895 (trans-2,3-Dihydro-3-ethoxyeuparin)