NP-MRD: Showing NP-Card for sophoranochromene (NP0037478)

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Record Information

Version

2.0

Created at

2021-06-20 20:23:39 UTC

Updated at

2021-06-30 00:09:42 UTC

NP-MRD ID

NP0037478

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sophoranochromene

Provided By

JEOL Database JEOL Logo

Description

CHEMBL3393209 belongs to the class of organic compounds known as 8-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 8-position. sophoranochromene is found in Euchresta formosana, Sophora subprostrata and Sophora tonkinensis. sophoranochromene was first documented in 2008 (Li, X.-N., et al.). Based on a literature review very few articles have been published on CHEMBL3393209.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122233D          

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M  END

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M  END


  Mrv1652306202122233D          

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M  END
> <DATABASE_ID>
NP0037478

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C2C(O[C@]([H])(C3=C([H])C4=C(OC(C([H])=C4[H])(C([H])([H])[H])C([H])([H])[H])C(=C3[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2=O)=C1C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H34O4/c1-18(2)7-9-20-15-22(16-21-13-14-30(5,6)34-28(20)21)27-17-26(32)24-11-12-25(31)23(29(24)33-27)10-8-19(3)4/h7-8,11-16,27,31H,9-10,17H2,1-6H3/t27-/m0/s1

> <INCHI_KEY>
CVRQUKAFPCFUQW-MHZLTWQESA-N

> <FORMULA>
C30H34O4

> <MOLECULAR_WEIGHT>
458.598

> <EXACT_MASS>
458.245709575

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
53.059557982861136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <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-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
6.62

> <JCHEM_LOGP>
7.149996094333334

> <ALOGPS_LOGS>
-6.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.061829462653108

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.6087821024163915

> <JCHEM_PKA_STRONGEST_BASIC>
-4.631126001876068

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
140.207

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.24e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 32 66  1  0
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      -3.970  -1.559   4.535  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.704  -2.211   4.042  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.979  -3.014   5.085  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.303  -2.046   2.765  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.084  -2.617   2.088  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.163  -1.537   1.565  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.338  -1.053   0.256  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.475  -0.031  -0.257  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.253   0.482  -1.667  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.347   0.010  -2.611  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.049   0.560  -3.978  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.408  -0.006  -5.006  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.345   1.859  -4.035  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.078   2.463  -5.265  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.564   3.700  -5.300  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.926   4.326  -4.105  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.563   5.536  -4.145  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.658   3.740  -2.858  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.083   4.412  -1.568  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.444   3.953  -1.110  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.769   3.273   0.008  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.204   2.913   0.293  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.800   2.805   1.059  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.029   2.483  -2.839  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.225   1.916  -1.616  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.484   0.500   0.560  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.667   0.038   1.868  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.839  -0.972   2.371  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.981  -1.476   3.636  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.765  -0.732   4.590  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.520  -1.783   5.412  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.790   0.028   5.498  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.757   0.234   3.986  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.721   0.597   2.701  0.00  0.00           C+0
HETATM   35  H   UNK     0      -3.746  -0.872   5.358  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.671  -2.319   4.897  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.476  -0.986   3.752  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.776  -2.393   5.964  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.595  -3.862   5.400  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.020  -3.410   4.747  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.922  -1.433   2.110  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.424  -3.235   1.246  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.522  -3.306   2.724  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.129  -1.475  -0.362  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.734   0.139  -2.012  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.366  -1.084  -2.662  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.338   0.372  -2.316  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.371   1.975  -6.193  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.770   4.159  -6.262  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.676   5.809  -5.070  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.115   5.500  -1.705  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.309   4.263  -0.809  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.245   4.240  -1.792  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.526   3.358   1.240  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.886   3.266  -0.489  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.315   1.826   0.363  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.873   1.718   1.178  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.759   3.039   0.832  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.038   3.270   2.021  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.120   1.295   0.175  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.197  -2.365   4.775  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.824  -2.503   5.859  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.109  -1.331   6.218  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.195   0.747   4.922  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.075  -0.659   5.964  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.311   0.573   6.293  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.512   0.662   4.639  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.428   1.303   2.282  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   38   39   40                                             
CONECT    4    5    2   41                                                  
CONECT    5    6    4   42   43                                             
CONECT    6    5    7   28                                                  
CONECT    7    8    6   44                                                  
CONECT    8    7   26    9                                                  
CONECT    9   10   25    8   45                                             
CONECT   10   11    9   46   47                                             
CONECT   11   12   13   10                                                  
CONECT   12   11                                                            
CONECT   13   11   24   14                                                  
CONECT   14   15   13   48                                                  
CONECT   15   14   16   49                                                  
CONECT   16   18   15   17                                                  
CONECT   17   16   50                                                       
CONECT   18   24   16   19                                                  
CONECT   19   18   20   51   52                                             
CONECT   20   19   21   53                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   54   55   56                                             
CONECT   23   21   57   58   59                                             
CONECT   24   18   25   13                                                  
CONECT   25   24    9                                                       
CONECT   26   27    8   60                                                  
CONECT   27   28   26   34                                                  
CONECT   28   27    6   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   33   31   32                                             
CONECT   31   30   61   62   63                                             
CONECT   32   30   64   65   66                                             
CONECT   33   30   34   67                                                  
CONECT   34   27   33   68                                                  
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    5                                                            
CONECT   44    7                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   17                                                            
CONECT   51   19                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   22                                                            
CONECT   55   22                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   23                                                            
CONECT   59   23                                                            
CONECT   60   26                                                            
CONECT   61   31                                                            
CONECT   62   31                                                            
CONECT   63   31                                                            
CONECT   64   32                                                            
CONECT   65   32                                                            
CONECT   66   32                                                            
CONECT   67   33                                                            
CONECT   68   34                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  142    0
END

RDKit          3D

68 71  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₄O₄

Average Mass

458.5980 Da

Monoisotopic Mass

458.24571 Da

IUPAC Name

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

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C2C(O[C@]([H])(C3=C([H])C4=C(OC(C([H])=C4[H])(C([H])([H])[H])C([H])([H])[H])C(=C3[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2=O)=C1C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H34O4/c1-18(2)7-9-20-15-22(16-21-13-14-30(5,6)34-28(20)21)27-17-26(32)24-11-12-25(31)23(29(24)33-27)10-8-19(3)4/h7-8,11-16,27,31H,9-10,17H2,1-6H3/t27-/m0/s1

InChI Key

CVRQUKAFPCFUQW-MHZLTWQESA-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
Euchresta formosana	LOTUS Database	35616633
Sophora subprostrata	Plant	KNApSAcK
Sophora tonkinensis	JEOL database	Li, X.-N., et al, Magn. Reson. Chem. 46, 898 (2008)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 8-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

8-prenylated flavanones

Alternative Parents

Substituents

3'-prenylated flavanone
8-prenylated flavanone
Pyranoflavonoid
3'-prenylated flavan
7-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
2,2-dimethyl-1-benzopyran
Chromone
1-benzopyran
Chromane
Benzopyran
Aryl ketone
Aryl alkyl ketone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Ketone
Organoheterocyclic compound
Oxacycle
Ether
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Aldehyde
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	6.62	ALOGPS
logP	7.15	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	7.61	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	140.21 m³·mol⁻¹	ChemAxon
Polarizability	53.06 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	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

4479148

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5321396

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

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 sophoranochromene (NP0037478)

MOL for NP0037478 (sophoranochromene)

3D MOL for NP0037478 (sophoranochromene)

3D SDF for NP0037478 (sophoranochromene)

3D-SDF for NP0037478 (sophoranochromene)

PDB for NP0037478 (sophoranochromene)

3D PDB for NP0037478 (sophoranochromene)

SMILES for NP0037478 (sophoranochromene)

INCHI for NP0037478 (sophoranochromene)

Structure for NP0037478 (sophoranochromene)

3D Structure for NP0037478 (sophoranochromene)