NP-MRD: Showing NP-Card for 7a-hydroxy-3a-methoxy-3-methyl-5-(prop-2-en-1-yl)-2-(3,4,5-trimethoxyphenyl)-3,7-dihydro-2h-1-benzofuran-6-one (NP0285337)

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Record Information

Version

2.0

Created at

2022-09-09 13:28:24 UTC

Updated at

2022-09-09 13:28:24 UTC

NP-MRD ID

NP0285337

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7a-hydroxy-3a-methoxy-3-methyl-5-(prop-2-en-1-yl)-2-(3,4,5-trimethoxyphenyl)-3,7-dihydro-2h-1-benzofuran-6-one

Description

7A-hydroxy-3a-methoxy-3-methyl-5-(prop-2-en-1-yl)-2-(3,4,5-trimethoxyphenyl)-2,3,3a,6,7,7a-hexahydro-1-benzofuran-6-one belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Based on a literature review very few articles have been published on 7a-hydroxy-3a-methoxy-3-methyl-5-(prop-2-en-1-yl)-2-(3,4,5-trimethoxyphenyl)-2,3,3a,6,7,7a-hexahydro-1-benzofuran-6-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092215282D          

 29 31  0  0  0  0            999 V2000
    4.2135    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    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
    1.3556    0.6979    0.0000 C   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
    0.5549    0.2900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223   -0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549    2.7559    0.0000 O   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
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 28 29  2  0  0  0  0
M  END

     RDKit          3D

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    0.3747   -1.4971   -3.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829   -2.6376   -1.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309092215282D          

 29 31  0  0  0  0            999 V2000
    4.2135    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    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
    1.3556    0.6979    0.0000 C   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
    0.5549    0.2900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223   -0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6909    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  1  0  0  0  0
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 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0285337

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(OC)=C1OC)C1OC2(O)CC(=O)C(CC=C)=CC2(OC)C1C

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O7/c1-7-8-14-11-21(28-6)13(2)19(29-22(21,24)12-16(14)23)15-9-17(25-3)20(27-5)18(10-15)26-4/h7,9-11,13,19,24H,1,8,12H2,2-6H3

> <INCHI_KEY>
KOZUXOZTQZOISI-UHFFFAOYSA-N

> <FORMULA>
C22H28O7

> <MOLECULAR_WEIGHT>
404.459

> <EXACT_MASS>
404.183503242

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.00312640786445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7a-hydroxy-3a-methoxy-3-methyl-5-(prop-2-en-1-yl)-2-(3,4,5-trimethoxyphenyl)-2,3,3a,6,7,7a-hexahydro-1-benzofuran-6-one

> <JCHEM_LOGP>
3.0162327980000008

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.684879171597967

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.690943235958782

> <JCHEM_PKA_STRONGEST_BASIC>
-3.867458734880261

> <JCHEM_POLAR_SURFACE_AREA>
83.45000000000002

> <JCHEM_REFRACTIVITY>
107.51139999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
7a-hydroxy-3a-methoxy-3-methyl-5-(prop-2-en-1-yl)-2-(3,4,5-trimethoxyphenyl)-3,7-dihydro-2H-1-benzofuran-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       7.865   1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.036   0.541   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.282  -0.364   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.744   0.132   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.483   1.509   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.023   1.509   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.793   0.175   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -7.333   0.175   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.793   2.843   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -7.333   2.843   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -8.103   1.509   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.023   4.177   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.793   5.510   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.023   6.844   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.483   4.177   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.036   5.144   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.198   4.383   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   28                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9   25                                             
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   24                                                  
CONECT   12   11   13   23                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   12                                                       
CONECT   24   11   25                                                       
CONECT   25   24    6   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27    4   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₈O₇

Average Mass

404.4590 Da

Monoisotopic Mass

404.18350 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1OC)C1OC2(O)CC(=O)C(CC=C)=CC2(OC)C1C

InChI Identifier

InChI=1S/C22H28O7/c1-7-8-14-11-21(28-6)13(2)19(29-22(21,24)12-16(14)23)15-9-17(25-3)20(27-5)18(10-15)26-4/h7,9-11,13,19,24H,1,8,12H2,2-6H3

InChI Key

KOZUXOZTQZOISI-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Not Available

Direct Parent

Benzofurans

Alternative Parents

Substituents

Benzofuran
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Cyclohexenone
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Tetrahydrofuran
Cyclic ketone
Ketone
Hemiacetal
Oxacycle
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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

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

162820344

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7a-hydroxy-3a-methoxy-3-methyl-5-(prop-2-en-1-yl)-2-(3,4,5-trimethoxyphenyl)-3,7-dihydro-2h-1-benzofuran-6-one (NP0285337)

MOL for NP0285337 (7a-hydroxy-3a-methoxy-3-methyl-5-(prop-2-en-1-yl)-2-(3,4,5-trimethoxyphenyl)-3,7-dihydro-2h-1-benzofuran-6-one)

3D MOL for NP0285337 (7a-hydroxy-3a-methoxy-3-methyl-5-(prop-2-en-1-yl)-2-(3,4,5-trimethoxyphenyl)-3,7-dihydro-2h-1-benzofuran-6-one)

3D SDF for NP0285337 (7a-hydroxy-3a-methoxy-3-methyl-5-(prop-2-en-1-yl)-2-(3,4,5-trimethoxyphenyl)-3,7-dihydro-2h-1-benzofuran-6-one)

3D-SDF for NP0285337 (7a-hydroxy-3a-methoxy-3-methyl-5-(prop-2-en-1-yl)-2-(3,4,5-trimethoxyphenyl)-3,7-dihydro-2h-1-benzofuran-6-one)

PDB for NP0285337 (7a-hydroxy-3a-methoxy-3-methyl-5-(prop-2-en-1-yl)-2-(3,4,5-trimethoxyphenyl)-3,7-dihydro-2h-1-benzofuran-6-one)

3D PDB for NP0285337 (7a-hydroxy-3a-methoxy-3-methyl-5-(prop-2-en-1-yl)-2-(3,4,5-trimethoxyphenyl)-3,7-dihydro-2h-1-benzofuran-6-one)

SMILES for NP0285337 (7a-hydroxy-3a-methoxy-3-methyl-5-(prop-2-en-1-yl)-2-(3,4,5-trimethoxyphenyl)-3,7-dihydro-2h-1-benzofuran-6-one)

INCHI for NP0285337 (7a-hydroxy-3a-methoxy-3-methyl-5-(prop-2-en-1-yl)-2-(3,4,5-trimethoxyphenyl)-3,7-dihydro-2h-1-benzofuran-6-one)

Structure for NP0285337 (7a-hydroxy-3a-methoxy-3-methyl-5-(prop-2-en-1-yl)-2-(3,4,5-trimethoxyphenyl)-3,7-dihydro-2h-1-benzofuran-6-one)

3D Structure for NP0285337 (7a-hydroxy-3a-methoxy-3-methyl-5-(prop-2-en-1-yl)-2-(3,4,5-trimethoxyphenyl)-3,7-dihydro-2h-1-benzofuran-6-one)