NP-MRD: Showing NP-Card for 4'-Hydroxy-(2'',3'':7,8),(2''',3''':2',3')-bis(6,6-dimethylpyrano)isoflavan (NP0062848)

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Record Information

Version

2.0

Created at

2022-04-28 07:23:44 UTC

Updated at

2022-04-28 07:23:45 UTC

NP-MRD ID

NP0062848

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4'-Hydroxy-(2'',3'':7,8),(2''',3''':2',3')-bis(6,6-dimethylpyrano)isoflavan

Description

CHEMBL2437360 belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton. 4'-Hydroxy-(2'',3'':7,8),(2''',3''':2',3')-bis(6,6-dimethylpyrano)isoflavan is found in Glycyrrhiza glabra and Glycyrrhiza inflata . Based on a literature review very few articles have been published on CHEMBL2437360.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282209232D          

 29 33  0  0  1  0            999 V2000
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1850   -8.5659    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


  Mrv1652304282209232D          

 29 33  0  0  1  0            999 V2000
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1850   -8.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9597   -8.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0062848

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)OC2=CC=C3C[C@@H](COC3=C2C=C1)C1=C2OC(C)(C)C=CC2=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O4/c1-24(2)12-10-19-21(28-24)8-5-15-13-16(14-27-22(15)19)17-6-7-20(26)18-9-11-25(3,4)29-23(17)18/h5-12,16,26H,13-14H2,1-4H3/t16-/m0/s1

> <INCHI_KEY>
FTJCYNPATIPOER-INIZCTEOSA-N

> <FORMULA>
C25H26O4

> <MOLECULAR_WEIGHT>
390.479

> <EXACT_MASS>
390.183109317

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
44.12543764799245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[(5R)-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1,7,9,13-tetraen-5-yl]-2,2-dimethyl-2H-chromen-5-ol

> <ALOGPS_LOGP>
5.25

> <JCHEM_LOGP>
5.296490003

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.63200773837026

> <JCHEM_PKA_STRONGEST_BASIC>
-4.419910932287773

> <JCHEM_POLAR_SURFACE_AREA>
47.92

> <JCHEM_REFRACTIVITY>
115.7661

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.40e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[(5R)-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1,7,9,13-tetraen-5-yl]-2,2-dimethylchromen-5-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.945 -15.990   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.391 -15.990   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.128  -4.674   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.851  -5.926   0.000  0.00  0.00           C+0
CONECT    1    2    6   10                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   16                                                  
CONECT    5    4    6   13                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9    1                                                       
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13    5   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15    4                                                       
CONECT   17   15   18   22                                                  
CONECT   18   17   19   27                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20                                                            
CONECT   24   19   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26   18                                                       
CONECT   28   26                                                            
CONECT   29   26                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₆O₄

Average Mass

390.4790 Da

Monoisotopic Mass

390.18311 Da

IUPAC Name

8-[(5R)-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1,7,9,13-tetraen-5-yl]-2,2-dimethyl-2H-chromen-5-ol

Traditional Name

8-[(5R)-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1,7,9,13-tetraen-5-yl]-2,2-dimethylchromen-5-ol

CAS Registry Number

Not Available

SMILES

CC1(C)OC2=CC=C3C[C@@H](COC3=C2C=C1)C1=C2OC(C)(C)C=CC2=C(O)C=C1

InChI Identifier

InChI=1S/C25H26O4/c1-24(2)12-10-19-21(28-24)8-5-15-13-16(14-27-22(15)19)17-6-7-20(26)18-9-11-25(3,4)29-23(17)18/h5-12,16,26H,13-14H2,1-4H3/t16-/m0/s1

InChI Key

FTJCYNPATIPOER-INIZCTEOSA-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
Glycyrrhiza glabra	LOTUS Database	35616633
Glycyrrhiza inflata	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Pyranoisoflavonoids

Direct Parent

Pyranoisoflavonoids

Alternative Parents

Substituents

Pyranoisoflavonoid
Isoflavanol
Isoflavan
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromane
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Oxacycle
Ether
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen 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	5.25	ALOGPS
logP	5.3	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	9.63	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	47.92 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	115.77 m³·mol⁻¹	ChemAxon
Polarizability	44.13 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

8425299

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10249813

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 4'-Hydroxy-(2'',3'':7,8),(2''',3''':2',3')-bis(6,6-dimethylpyrano)isoflavan (NP0062848)

MOL for NP0062848 (4'-Hydroxy-(2'',3'':7,8),(2''',3''':2',3')-bis(6,6-dimethylpyrano)isoflavan)

3D MOL for NP0062848 (4'-Hydroxy-(2'',3'':7,8),(2''',3''':2',3')-bis(6,6-dimethylpyrano)isoflavan)

3D SDF for NP0062848 (4'-Hydroxy-(2'',3'':7,8),(2''',3''':2',3')-bis(6,6-dimethylpyrano)isoflavan)

3D-SDF for NP0062848 (4'-Hydroxy-(2'',3'':7,8),(2''',3''':2',3')-bis(6,6-dimethylpyrano)isoflavan)

PDB for NP0062848 (4'-Hydroxy-(2'',3'':7,8),(2''',3''':2',3')-bis(6,6-dimethylpyrano)isoflavan)

3D PDB for NP0062848 (4'-Hydroxy-(2'',3'':7,8),(2''',3''':2',3')-bis(6,6-dimethylpyrano)isoflavan)

SMILES for NP0062848 (4'-Hydroxy-(2'',3'':7,8),(2''',3''':2',3')-bis(6,6-dimethylpyrano)isoflavan)

INCHI for NP0062848 (4'-Hydroxy-(2'',3'':7,8),(2''',3''':2',3')-bis(6,6-dimethylpyrano)isoflavan)

Structure for NP0062848 (4'-Hydroxy-(2'',3'':7,8),(2''',3''':2',3')-bis(6,6-dimethylpyrano)isoflavan)

3D Structure for NP0062848 (4'-Hydroxy-(2'',3'':7,8),(2''',3''':2',3')-bis(6,6-dimethylpyrano)isoflavan)