NP-MRD: Showing NP-Card for 3-(2h-1,3-benzodioxol-5-yl)-7-[(7-hydroxy-3,7-dimethylocta-2,5-dien-1-yl)oxy]-6-methoxychromen-4-one (NP0305570)

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Record Information

Version

2.0

Created at

2022-09-10 21:30:09 UTC

Updated at

2022-09-10 21:30:10 UTC

NP-MRD ID

NP0305570

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(2h-1,3-benzodioxol-5-yl)-7-[(7-hydroxy-3,7-dimethylocta-2,5-dien-1-yl)oxy]-6-methoxychromen-4-one

Description

3-(2H-1,3-benzodioxol-5-yl)-7-[(7-hydroxy-3,7-dimethylocta-2,5-dien-1-yl)oxy]-6-methoxy-4H-chromen-4-one belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. 3-(2H-1,3-benzodioxol-5-yl)-7-[(7-hydroxy-3,7-dimethylocta-2,5-dien-1-yl)oxy]-6-methoxy-4H-chromen-4-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171500292D          

 34 37  0  0  0  0            999 V2000
    4.9279    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1983    5.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733    3.6960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7878    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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 34 62  1  0
M  END


  Mrv1533004171500292D          

 34 37  0  0  0  0            999 V2000
    4.9279    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5003    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1983    5.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0305570

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(OC=C(C2=O)C2=CC=C3OCOC3=C2)C=C1OCC=C(C)CC=CC(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C27H28O7/c1-17(6-5-10-27(2,3)29)9-11-31-25-14-22-19(13-23(25)30-4)26(28)20(15-32-22)18-7-8-21-24(12-18)34-16-33-21/h5,7-10,12-15,29H,6,11,16H2,1-4H3

> <INCHI_KEY>
BJBINROOJFYWBC-UHFFFAOYSA-N

> <FORMULA>
C27H28O7

> <MOLECULAR_WEIGHT>
464.514

> <EXACT_MASS>
464.183503242

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
50.989952140818886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2H-1,3-benzodioxol-5-yl)-7-[(7-hydroxy-3,7-dimethylocta-2,5-dien-1-yl)oxy]-6-methoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
4.394870255333332

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.859963024295052

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5471375979177995

> <JCHEM_POLAR_SURFACE_AREA>
83.45000000000002

> <JCHEM_REFRACTIVITY>
129.303

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2H-1,3-benzodioxol-5-yl)-7-[(7-hydroxy-3,7-dimethylocta-2,5-dien-1-yl)oxy]-6-methoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       9.199   6.693   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.865   5.923   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.531   6.693   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.198   5.923   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.864   6.693   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.530   5.923   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.530   4.383   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.197   6.693   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.197   8.233   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.530   9.003   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.864   8.233   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.198   9.003   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.531   8.233   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.865   9.003   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.865  10.543   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.199  11.313   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.533  10.543   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.533   9.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.866  11.313   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.200  10.543   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.200   9.003   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.534   8.233   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.867   7.463   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.304   9.567   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      13.764   6.899   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.137   5.923   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.137   4.383   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.471   3.613   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.804   4.383   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.269   3.907   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.174   5.153   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.269   6.399   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.804   5.923   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.471   6.693   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   26                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    5   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12    3   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26    8   27   34                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   29   34                                                  
CONECT   34   33   26                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₂₈O₇

Average Mass

464.5140 Da

Monoisotopic Mass

464.18350 Da

IUPAC Name

3-(2H-1,3-benzodioxol-5-yl)-7-[(7-hydroxy-3,7-dimethylocta-2,5-dien-1-yl)oxy]-6-methoxy-4H-chromen-4-one

Traditional Name

3-(2H-1,3-benzodioxol-5-yl)-7-[(7-hydroxy-3,7-dimethylocta-2,5-dien-1-yl)oxy]-6-methoxychromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(OC=C(C2=O)C2=CC=C3OCOC3=C2)C=C1OCC=C(C)CC=CC(C)(C)O

InChI Identifier

InChI=1S/C27H28O7/c1-17(6-5-10-27(2,3)29)9-11-31-25-14-22-19(13-23(25)30-4)26(28)20(15-32-22)18-7-8-21-24(12-18)34-16-33-21/h5,7-10,12-15,29H,6,11,16H2,1-4H3

InChI Key

BJBINROOJFYWBC-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 isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflav-2-enes

Direct Parent

Isoflavones

Alternative Parents

Substituents

Isoflavone
Chromone
Benzopyran
1-benzopyran
Benzodioxole
Anisole
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Tertiary alcohol
Heteroaromatic compound
Oxacycle
Ether
Acetal
Organoheterocyclic compound
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
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
logP	3.79	ALOGPS
logP	4.39	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	17.86	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.45 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	129.3 m³·mol⁻¹	ChemAxon
Polarizability	50.99 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(2h-1,3-benzodioxol-5-yl)-7-[(7-hydroxy-3,7-dimethylocta-2,5-dien-1-yl)oxy]-6-methoxychromen-4-one (NP0305570)

MOL for NP0305570 (3-(2h-1,3-benzodioxol-5-yl)-7-[(7-hydroxy-3,7-dimethylocta-2,5-dien-1-yl)oxy]-6-methoxychromen-4-one)

3D MOL for NP0305570 (3-(2h-1,3-benzodioxol-5-yl)-7-[(7-hydroxy-3,7-dimethylocta-2,5-dien-1-yl)oxy]-6-methoxychromen-4-one)

3D SDF for NP0305570 (3-(2h-1,3-benzodioxol-5-yl)-7-[(7-hydroxy-3,7-dimethylocta-2,5-dien-1-yl)oxy]-6-methoxychromen-4-one)

3D-SDF for NP0305570 (3-(2h-1,3-benzodioxol-5-yl)-7-[(7-hydroxy-3,7-dimethylocta-2,5-dien-1-yl)oxy]-6-methoxychromen-4-one)

PDB for NP0305570 (3-(2h-1,3-benzodioxol-5-yl)-7-[(7-hydroxy-3,7-dimethylocta-2,5-dien-1-yl)oxy]-6-methoxychromen-4-one)

3D PDB for NP0305570 (3-(2h-1,3-benzodioxol-5-yl)-7-[(7-hydroxy-3,7-dimethylocta-2,5-dien-1-yl)oxy]-6-methoxychromen-4-one)

SMILES for NP0305570 (3-(2h-1,3-benzodioxol-5-yl)-7-[(7-hydroxy-3,7-dimethylocta-2,5-dien-1-yl)oxy]-6-methoxychromen-4-one)

INCHI for NP0305570 (3-(2h-1,3-benzodioxol-5-yl)-7-[(7-hydroxy-3,7-dimethylocta-2,5-dien-1-yl)oxy]-6-methoxychromen-4-one)

Structure for NP0305570 (3-(2h-1,3-benzodioxol-5-yl)-7-[(7-hydroxy-3,7-dimethylocta-2,5-dien-1-yl)oxy]-6-methoxychromen-4-one)

3D Structure for NP0305570 (3-(2h-1,3-benzodioxol-5-yl)-7-[(7-hydroxy-3,7-dimethylocta-2,5-dien-1-yl)oxy]-6-methoxychromen-4-one)