NP-MRD: Showing NP-Card for 1'',2''-Dihydro-8-hydroxyisopentanyl-3'-methoxy-4'-O-methylalpinumisoflavone (NP0056616)

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Record Information

Version

2.0

Created at

2022-04-28 02:19:42 UTC

Updated at

2022-04-28 02:19:42 UTC

NP-MRD ID

NP0056616

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1'',2''-Dihydro-8-hydroxyisopentanyl-3'-methoxy-4'-O-methylalpinumisoflavone

Description

1'',2''-Dihydro-8-hydroxyisopentanyl-3'-methoxy-4'-o-methylalpinumisoflavone belongs to the class of organic compounds known as 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-position. Thus, 1'',2''-dihydro-8-hydroxyisopentanyl-3'-methoxy-4'-O-methylalpinumisoflavone is considered to be a flavonoid lipid molecule. 1'',2''-Dihydro-8-hydroxyisopentanyl-3'-methoxy-4'-O-methylalpinumisoflavone is found in Millettia pachycarpa. 1'',2''-Dihydro-8-hydroxyisopentanyl-3'-methoxy-4'-o-methylalpinumisoflavone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161518442D          

 34 37  0  0  0  0            999 V2000
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004161518442D          

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M  END
> <DATABASE_ID>
NP0056616

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1OC)C1=COC2=C(CCC(C)(C)O)C3=C(CCC(C)(C)O3)C(O)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O7/c1-26(2,30)11-9-17-24-16(10-12-27(3,4)34-24)22(28)21-23(29)18(14-33-25(17)21)15-7-8-19(31-5)20(13-15)32-6/h7-8,13-14,28,30H,9-12H2,1-6H3

> <INCHI_KEY>
OHRZKULNMHVVEI-UHFFFAOYSA-N

> <FORMULA>
C27H32O7

> <MOLECULAR_WEIGHT>
468.546

> <EXACT_MASS>
468.21480337

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
51.98173731728947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3,4-dimethoxyphenyl)-5-hydroxy-10-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-4H,6H,7H,8H-pyrano[3,2-g]chromen-4-one

> <ALOGPS_LOGP>
4.96

> <JCHEM_LOGP>
5.055629895999999

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.384856904208934

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.065209808633199

> <JCHEM_PKA_STRONGEST_BASIC>
-2.63046361657915

> <JCHEM_POLAR_SURFACE_AREA>
94.45000000000002

> <JCHEM_REFRACTIVITY>
129.30719999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,4-dimethoxyphenyl)-5-hydroxy-10-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-6H,7H-pyrano[3,2-g]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.542   1.540   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.462   1.540   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.196  -1.633   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.186  -3.347   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    6   12   33                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   32                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22   15   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   22   30                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   14   33                                                  
CONECT   33   32   11   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₂O₇

Average Mass

468.5460 Da

Monoisotopic Mass

468.21480 Da

IUPAC Name

3-(3,4-dimethoxyphenyl)-5-hydroxy-10-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-4H,6H,7H,8H-pyrano[3,2-g]chromen-4-one

Traditional Name

3-(3,4-dimethoxyphenyl)-5-hydroxy-10-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-6H,7H-pyrano[3,2-g]chromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1OC)C1=COC2=C(CCC(C)(C)O)C3=C(CCC(C)(C)O3)C(O)=C2C1=O

InChI Identifier

InChI=1S/C27H32O7/c1-26(2,30)11-9-17-24-16(10-12-27(3,4)34-24)22(28)21-23(29)18(14-33-25(17)21)15-7-8-19(31-5)20(13-15)32-6/h7-8,13-14,28,30H,9-12H2,1-6H3

InChI Key

OHRZKULNMHVVEI-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Millettia pachycarpa	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

6-prenylated isoflavanones

Alternative Parents

Substituents

6-prenylated isoflavanone
3p-methoxyisoflavone
4p-o-methylisoflavone
Hydroxyisoflavonoid
Isoflavone
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Chromane
Benzopyran
1-benzopyran
Dimethoxybenzene
O-dimethoxybenzene
Methoxybenzene
Anisole
Phenol ether
Phenoxy compound
Pyranone
Phenol
Alkyl aryl ether
Pyran
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Tertiary alcohol
Vinylogous acid
Oxacycle
Organoheterocyclic compound
Ether
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Isoflavonoids (LMPK12050267 )

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	4.96	ALOGPS
logP	5.06	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	8.07	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	94.45 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	129.31 m³·mol⁻¹	ChemAxon
Polarizability	51.98 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

44257311

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 1'',2''-Dihydro-8-hydroxyisopentanyl-3'-methoxy-4'-O-methylalpinumisoflavone (NP0056616)

MOL for NP0056616 (1'',2''-Dihydro-8-hydroxyisopentanyl-3'-methoxy-4'-O-methylalpinumisoflavone)

3D MOL for NP0056616 (1'',2''-Dihydro-8-hydroxyisopentanyl-3'-methoxy-4'-O-methylalpinumisoflavone)

3D SDF for NP0056616 (1'',2''-Dihydro-8-hydroxyisopentanyl-3'-methoxy-4'-O-methylalpinumisoflavone)

3D-SDF for NP0056616 (1'',2''-Dihydro-8-hydroxyisopentanyl-3'-methoxy-4'-O-methylalpinumisoflavone)

PDB for NP0056616 (1'',2''-Dihydro-8-hydroxyisopentanyl-3'-methoxy-4'-O-methylalpinumisoflavone)

3D PDB for NP0056616 (1'',2''-Dihydro-8-hydroxyisopentanyl-3'-methoxy-4'-O-methylalpinumisoflavone)

SMILES for NP0056616 (1'',2''-Dihydro-8-hydroxyisopentanyl-3'-methoxy-4'-O-methylalpinumisoflavone)

INCHI for NP0056616 (1'',2''-Dihydro-8-hydroxyisopentanyl-3'-methoxy-4'-O-methylalpinumisoflavone)

Structure for NP0056616 (1'',2''-Dihydro-8-hydroxyisopentanyl-3'-methoxy-4'-O-methylalpinumisoflavone)

3D Structure for NP0056616 (1'',2''-Dihydro-8-hydroxyisopentanyl-3'-methoxy-4'-O-methylalpinumisoflavone)