NP-MRD: Showing NP-Card for Glycyuralin C (NP0044100)

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Record Information

Version

1.0

Created at

2021-11-12 23:50:07 UTC

Updated at

2021-11-26 17:45:26 UTC

NP-MRD ID

NP0044100

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Glycyuralin C

Description

It was first documented in 2016 (PMID: 26841168).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652311132100502D          

 32 35  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652311132100502D          

 32 35  0  0  1  0            999 V2000
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    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0044100

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2C[C@@H](COC2=CC2=C1C=CC(C)(C)O2)C1=C(O)C(CCC(C)(C)O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O6/c1-25(2,29)10-8-17-20(27)7-6-16(23(17)28)15-12-19-21(31-14-15)13-22-18(24(19)30-5)9-11-26(3,4)32-22/h6-7,9,11,13,15,27-29H,8,10,12,14H2,1-5H3/t15-/m0/s1

> <INCHI_KEY>
RJWPGLVCUXAFAT-HNNXBMFYSA-N

> <FORMULA>
C26H32O6

> <MOLECULAR_WEIGHT>
440.536

> <EXACT_MASS>
440.21988875

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
49.15551317844893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-hydroxy-3-methylbutyl)-4-[(6R)-9-methoxy-13,13-dimethyl-4,14-dioxatricyclo[8.4.0.0^{3,8}]tetradeca-1(10),2,8,11-tetraen-6-yl]benzene-1,3-diol

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
4.597661809333332

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.078726432045064

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.846821194279013

> <JCHEM_PKA_STRONGEST_BASIC>
-2.630463084697718

> <JCHEM_POLAR_SURFACE_AREA>
88.38000000000001

> <JCHEM_REFRACTIVITY>
125.04569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-hydroxy-3-methylbutyl)-4-[(6R)-9-methoxy-13,13-dimethyl-4,14-dioxatricyclo[8.4.0.0^{3,8}]tetradeca-1(10),2,8,11-tetraen-6-yl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-NOV-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-NOV-21         0                                  
HETATM    1  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.517   1.273   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.527   2.987   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.002   1.540   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       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.338   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.774  -1.334   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      15.234   1.334   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1    4    8                                                  
CONECT    4    3    5   18                                                  
CONECT    5    4    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11    7                                                       
CONECT   15    5   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17    4                                                       
CONECT   19   17   20   32                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
CONECT   29   22   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   19                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₂O₆

Average Mass

440.5360 Da

Monoisotopic Mass

440.21989 Da

IUPAC Name

2-(3-hydroxy-3-methylbutyl)-4-[(6R)-9-methoxy-13,13-dimethyl-4,14-dioxatricyclo[8.4.0.0^{3,8}]tetradeca-1(10),2,8,11-tetraen-6-yl]benzene-1,3-diol

Traditional Name

2-(3-hydroxy-3-methylbutyl)-4-[(6R)-9-methoxy-13,13-dimethyl-4,14-dioxatricyclo[8.4.0.0^{3,8}]tetradeca-1(10),2,8,11-tetraen-6-yl]benzene-1,3-diol

CAS Registry Number

Not Available

SMILES

COC1=C2C[C@@H](COC2=CC2=C1C=CC(C)(C)O2)C1=C(O)C(CCC(C)(C)O)=C(O)C=C1

InChI Identifier

InChI=1S/C26H32O6/c1-25(2,29)10-8-17-20(27)7-6-16(23(17)28)15-12-19-21(31-14-15)13-22-18(24(19)30-5)9-11-26(3,4)32-22/h6-7,9,11,13,15,27-29H,8,10,12,14H2,1-5H3/t15-/m0/s1

InChI Key

RJWPGLVCUXAFAT-HNNXBMFYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Glycyrrhiza uralensis

Chemical Taxonomy

Classification

Not classified

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	4.24	ALOGPS
logP	4.6	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	9.85	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	88.38 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	125.05 m³·mol⁻¹	ChemAxon
Polarizability	49.16 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	No	ChemAxon

External Links

Not Available

References

General References

Ji S, Li Z, Song W, Wang Y, Liang W, Li K, Tang S, Wang Q, Qiao X, Zhou D, Yu S, Ye M: Bioactive Constituents of Glycyrrhiza uralensis (Licorice): Discovery of the Effective Components of a Traditional Herbal Medicine. J Nat Prod. 2016 Feb 26;79(2):281-92. doi: 10.1021/acs.jnatprod.5b00877. Epub 2016 Feb 3. [PubMed:26841168 ]

Showing NP-Card for Glycyuralin C (NP0044100)

MOL for NP0044100 (Glycyuralin C)

3D MOL for NP0044100 (Glycyuralin C)

3D SDF for NP0044100 (Glycyuralin C)

3D-SDF for NP0044100 (Glycyuralin C)

PDB for NP0044100 (Glycyuralin C)

3D PDB for NP0044100 (Glycyuralin C)

SMILES for NP0044100 (Glycyuralin C)

INCHI for NP0044100 (Glycyuralin C)

Structure for NP0044100 (Glycyuralin C)

3D Structure for NP0044100 (Glycyuralin C)