NP-MRD: Showing NP-Card for 9-[(3-methylbut-2-en-1-yl)oxy]-2h,3h-furo[3,2-g]chromen-7-one (NP0218214)

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Record Information

Version

2.0

Created at

2022-09-05 18:48:14 UTC

Updated at

2022-09-05 18:48:14 UTC

NP-MRD ID

NP0218214

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-[(3-methylbut-2-en-1-yl)oxy]-2h,3h-furo[3,2-g]chromen-7-one

Description

9-[(3-Methylbut-2-en-1-yl)oxy]-2H,3H,7H-furo[3,2-g]chromen-7-one belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. 9-[(3-methylbut-2-en-1-yl)oxy]-2h,3h-furo[3,2-g]chromen-7-one is found in Aegle marmelos. Based on a literature review very few articles have been published on 9-[(3-methylbut-2-en-1-yl)oxy]-2H,3H,7H-furo[3,2-g]chromen-7-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 36 38  0  0  0  0  0  0  0  0999 V2000
    5.1612    0.2156   -0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8217   -0.0421   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525   -1.2814    0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515    0.8238   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4910    0.6131    0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    0.5453   -0.7913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911    0.3504   -0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067    1.4465   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9388    1.2255    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4027   -0.0751    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709   -1.1546   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0089   -2.4677   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582   -3.5345   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8487   -3.2251   -0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0688   -4.2071   -0.7440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4309   -1.9814   -0.6097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414   -0.9509   -0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714    2.5731    0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3830    3.4696    0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686    2.8278   -0.2822 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0497    0.1751   -1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4714    1.2658   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9285   -0.4909   -0.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1219   -1.0948    1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875   -2.0183    0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291   -1.7511    0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0147    1.7149   -0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2006    1.4562    0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4363   -0.3699    0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4374   -0.2439    0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0559   -2.6241    0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029   -4.5589   -0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1561    2.8456   -0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2349    2.5172    1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1188    3.5607    1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5729    4.4455   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7 17  2  0
 17 16  1  0
 16 14  1  0
 14 15  2  0
 14 13  1  0
 13 12  2  0
 12 11  1  0
 11 10  2  0
 10  9  1  0
  9  8  2  0
  8 20  1  0
 20 19  1  0
 19 18  1  0
  8  7  1  0
 11 17  1  0
 18  9  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
 13 32  1  0
 12 31  1  0
 10 30  1  0
 19 35  1  0
 19 36  1  0
 18 33  1  0
 18 34  1  0
M  END


  Mrv1652309052220482D          

 20 22  0  0  0  0            999 V2000
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.0799    0.0000 O   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
  2  4  2  0  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  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 17  2  0  0  0  0
 11 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0218214

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCOC1=C2OC(=O)C=CC2=CC2=C1OCC2

> <INCHI_IDENTIFIER>
InChI=1S/C16H16O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-5,9H,6-8H2,1-2H3

> <INCHI_KEY>
XKVWLLRDBHAWBL-UHFFFAOYSA-N

> <FORMULA>
C16H16O4

> <MOLECULAR_WEIGHT>
272.3

> <EXACT_MASS>
272.104858995

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
29.034660813359313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-[(3-methylbut-2-en-1-yl)oxy]-2H,3H,7H-furo[3,2-g]chromen-7-one

> <JCHEM_LOGP>
2.86915168

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.660137509910358

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
76.9028

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
9-[(3-methylbut-2-en-1-yl)oxy]-2H,3H-furo[3,2-g]chromen-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.799  -0.476   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.705   0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.799   2.016   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   17                                                  
CONECT    8    7    9   20                                                  
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16    7   11                                                  
CONECT   18    9   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19    8                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₁₆O₄

Average Mass

272.3000 Da

Monoisotopic Mass

272.10486 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)=CCOC1=C2OC(=O)C=CC2=CC2=C1OCC2

InChI Identifier

InChI=1S/C16H16O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-5,9H,6-8H2,1-2H3

InChI Key

XKVWLLRDBHAWBL-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
Aegle marmelos	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

Psoralens

Alternative Parents

Substituents

Psoralen
Benzopyran
1-benzopyran
Coumaran
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Lactone
Oxacycle
Ether
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen 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

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

109663101

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162867119

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9-[(3-methylbut-2-en-1-yl)oxy]-2h,3h-furo[3,2-g]chromen-7-one (NP0218214)

MOL for NP0218214 (9-[(3-methylbut-2-en-1-yl)oxy]-2h,3h-furo[3,2-g]chromen-7-one)

3D MOL for NP0218214 (9-[(3-methylbut-2-en-1-yl)oxy]-2h,3h-furo[3,2-g]chromen-7-one)

3D SDF for NP0218214 (9-[(3-methylbut-2-en-1-yl)oxy]-2h,3h-furo[3,2-g]chromen-7-one)

3D-SDF for NP0218214 (9-[(3-methylbut-2-en-1-yl)oxy]-2h,3h-furo[3,2-g]chromen-7-one)

PDB for NP0218214 (9-[(3-methylbut-2-en-1-yl)oxy]-2h,3h-furo[3,2-g]chromen-7-one)

3D PDB for NP0218214 (9-[(3-methylbut-2-en-1-yl)oxy]-2h,3h-furo[3,2-g]chromen-7-one)

SMILES for NP0218214 (9-[(3-methylbut-2-en-1-yl)oxy]-2h,3h-furo[3,2-g]chromen-7-one)

INCHI for NP0218214 (9-[(3-methylbut-2-en-1-yl)oxy]-2h,3h-furo[3,2-g]chromen-7-one)

Structure for NP0218214 (9-[(3-methylbut-2-en-1-yl)oxy]-2h,3h-furo[3,2-g]chromen-7-one)

3D Structure for NP0218214 (9-[(3-methylbut-2-en-1-yl)oxy]-2h,3h-furo[3,2-g]chromen-7-one)