NP-MRD: Showing NP-Card for tonkinochromane H (NP0037479)

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Record Information

Version

2.0

Created at

2021-06-20 20:23:41 UTC

Updated at

2021-06-30 00:09:42 UTC

NP-MRD ID

NP0037479

Secondary Accession Numbers

None

Natural Product Identification

Common Name

tonkinochromane H

Provided By

JEOL Database JEOL Logo

Description

tonkinochromane H is found in Sophora tonkinensis. tonkinochromane H was first documented in 2008 (Li, X.-N., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122233D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202122233D          

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M  END
> <DATABASE_ID>
NP0037479

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C2=C(C([H])=C1[H])C(=O)C([H])([H])[C@]([H])(O2)C1=C([H])C(=C2OC(C([H])=C([H])C2=C1[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C(=C([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H34O5/c1-17(2)7-8-19-13-21(14-20-11-12-30(5,6)35-28(19)20)27-16-26(33)22-9-10-24(31)23(29(22)34-27)15-25(32)18(3)4/h7,9-14,25,27,31-32H,3,8,15-16H2,1-2,4-6H3/t25-,27+/m1/s1

> <INCHI_KEY>
WMRSYGMIFIWFFI-VPUSJEBWSA-N

> <FORMULA>
C30H34O5

> <MOLECULAR_WEIGHT>
474.597

> <EXACT_MASS>
474.240624195

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
52.21352114439621

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[2,2-dimethyl-8-(3-methylbut-2-en-1-yl)-2H-chromen-6-yl]-7-hydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-en-1-yl]-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
5.977118697666665

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.393001433789248

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.008920487227464

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0599441482729155

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
140.65000000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[2,2-dimethyl-8-(3-methylbut-2-en-1-yl)chromen-6-yl]-7-hydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-en-1-yl]-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.103   0.745  -3.890  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.818   1.078  -4.106  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.301   1.315  -5.500  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.843   1.248  -2.960  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.439   2.625  -2.944  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.590   0.364  -3.085  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.176   0.271  -1.778  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.954   1.344  -1.311  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.033   2.534  -1.979  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.686   1.258  -0.129  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.635   0.095   0.633  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.848  -0.975   0.201  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.115  -0.892  -0.988  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.664  -1.927  -1.445  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.158  -2.808  -0.421  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.368  -2.179   0.259  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.523  -1.947  -0.509  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.652  -1.331   0.045  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.635  -0.921   1.381  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.503  -1.157   2.175  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.421  -0.693   3.613  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.767   0.660   3.721  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.519   0.955   4.138  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.488  -0.049   4.576  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.042   2.383   4.174  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.383  -1.790   1.604  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.699  -0.304   1.978  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.780   0.178   1.155  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.641   1.702   1.069  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.068  -0.181   1.907  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.839  -0.407  -0.237  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.844  -1.125  -0.765  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.022  -3.344   0.441  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.803  -2.219   0.992  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.442  -2.332   2.034  0.00  0.00           O+0
HETATM   36  H   UNK     0      -4.807   0.627  -4.709  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.488   0.585  -2.887  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.871   2.318  -5.586  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.096   1.234  -6.250  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.532   0.581  -5.757  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.341   1.049  -2.002  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.267   3.141  -2.925  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.094   0.765  -3.846  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.868  -0.638  -3.433  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.190   2.672  -2.465  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.287   2.102   0.199  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.205   0.027   1.556  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.552  -3.683  -0.956  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.532  -2.243  -1.557  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.421  -0.638   4.061  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.902  -1.451   4.208  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.419   1.479   3.416  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.405   0.033   3.947  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.196   0.142   5.614  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.831  -1.083   4.516  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.176   2.510   3.516  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.751   2.660   5.192  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.813   3.088   3.846  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.516  -1.948   2.241  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.603   2.147   2.071  0.00  0.00           H+0
HETATM   61  H   UNK     0      -7.470   2.159   0.519  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.704   1.983   0.574  0.00  0.00           H+0
HETATM   63  H   UNK     0      -8.961   0.197   1.397  0.00  0.00           H+0
HETATM   64  H   UNK     0      -8.053   0.229   2.924  0.00  0.00           H+0
HETATM   65  H   UNK     0      -8.167  -1.268   2.014  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.730  -0.216  -0.829  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.898  -1.536  -1.766  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.654  -3.960  -0.165  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.407  -3.954   1.265  0.00  0.00           H+0
CONECT    1    2   36   37                                                  
CONECT    2    4    1    3                                                  
CONECT    3    2   38   39   40                                             
CONECT    4    6    2    5   41                                             
CONECT    5    4   42                                                       
CONECT    6    7    4   43   44                                             
CONECT    7    8    6   13                                                  
CONECT    8    7   10    9                                                  
CONECT    9    8   45                                                       
CONECT   10   11    8   46                                                  
CONECT   11   10   12   47                                                  
CONECT   12   34   13   11                                                  
CONECT   13   14   12    7                                                  
CONECT   14   13   15                                                       
CONECT   15   33   14   16   48                                             
CONECT   16   26   17   15                                                  
CONECT   17   18   16   49                                                  
CONECT   18   19   17   32                                                  
CONECT   19   18   20   27                                                  
CONECT   20   21   26   19                                                  
CONECT   21   20   22   50   51                                             
CONECT   22   21   23   52                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   53   54   55                                             
CONECT   25   23   56   57   58                                             
CONECT   26   16   20   59                                                  
CONECT   27   19   28                                                       
CONECT   28   27   31   29   30                                             
CONECT   29   28   60   61   62                                             
CONECT   30   28   63   64   65                                             
CONECT   31   28   32   66                                                  
CONECT   32   18   31   67                                                  
CONECT   33   34   15   68   69                                             
CONECT   34   35   12   33                                                  
CONECT   35   34                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   15                                                            
CONECT   49   17                                                            
CONECT   50   21                                                            
CONECT   51   21                                                            
CONECT   52   22                                                            
CONECT   53   24                                                            
CONECT   54   24                                                            
CONECT   55   24                                                            
CONECT   56   25                                                            
CONECT   57   25                                                            
CONECT   58   25                                                            
CONECT   59   26                                                            
CONECT   60   29                                                            
CONECT   61   29                                                            
CONECT   62   29                                                            
CONECT   63   30                                                            
CONECT   64   30                                                            
CONECT   65   30                                                            
CONECT   66   31                                                            
CONECT   67   32                                                            
CONECT   68   33                                                            
CONECT   69   33                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  144    0
END

RDKit          3D

69 72  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₄O₅

Average Mass

474.5970 Da

Monoisotopic Mass

474.24062 Da

IUPAC Name

(2S)-2-[2,2-dimethyl-8-(3-methylbut-2-en-1-yl)-2H-chromen-6-yl]-7-hydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-en-1-yl]-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

(2S)-2-[2,2-dimethyl-8-(3-methylbut-2-en-1-yl)chromen-6-yl]-7-hydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-en-1-yl]-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C2=C(C([H])=C1[H])C(=O)C([H])([H])[C@]([H])(O2)C1=C([H])C(=C2OC(C([H])=C([H])C2=C1[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C(=C([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H34O5/c1-17(2)7-8-19-13-21(14-20-11-12-30(5,6)35-28(19)20)27-16-26(33)22-9-10-24(31)23(29(22)34-27)15-25(32)18(3)4/h7,9-14,25,27,31-32H,3,8,15-16H2,1-2,4-6H3/t25-,27+/m1/s1

InChI Key

WMRSYGMIFIWFFI-VPUSJEBWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-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

Species Name	Source	Reference
Sophora tonkinensis	JEOL database	Li, X.-N., et al, Magn. Reson. Chem. 46, 898 (2008)

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	4.98	ALOGPS
logP	5.98	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	8.01	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	140.65 m³·mol⁻¹	ChemAxon
Polarizability	52.21 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Li, X.-N., et al. (2008). Li, X.-N., et al, Magn. Reson. Chem. 46, 898 (2008). Mag. Reson. Chem..

Showing NP-Card for tonkinochromane H (NP0037479)

MOL for NP0037479 (tonkinochromane H)

3D MOL for NP0037479 (tonkinochromane H)

3D SDF for NP0037479 (tonkinochromane H)

3D-SDF for NP0037479 (tonkinochromane H)

PDB for NP0037479 (tonkinochromane H)

3D PDB for NP0037479 (tonkinochromane H)

SMILES for NP0037479 (tonkinochromane H)

INCHI for NP0037479 (tonkinochromane H)

Structure for NP0037479 (tonkinochromane H)

3D Structure for NP0037479 (tonkinochromane H)