NP-MRD: Showing NP-Card for sonnerachromone G (NP0351130)

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Record Information

Version

2.0

Created at

2025-06-05 17:26:57 UTC

Updated at

2025-07-30 22:48:24 UTC

NP-MRD ID

NP0351130

Natural Product DOI

https://doi.org/10.57994/4119

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sonnerachromone G

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03132312392D          

 32 34  0  0  1  0            999 V2000
   -3.4553    2.8422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704    2.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499    2.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8144    3.0147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650    1.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0006    0.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8211    0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1566   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6717   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9771   -0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3127   -0.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8277   -1.5074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0072   -1.4211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2928   -1.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5783   -1.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638   -1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1494   -1.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5651   -1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1494   -2.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223   -2.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.8422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3730   -3.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7085   -4.2633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6784   -2.9285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0139   -3.6821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1633   -2.2610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9838   -2.3473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4620    0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2825    0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7674    1.1624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1265    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3060    1.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 24 21  1  0  0  0  0
 24 25  1  1  0  0  0
 26 24  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  6  0  0  0
 10 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
  7 32  1  0  0  0  0
  2 32  1  0  0  0  0
M  END


  Mrv2104 03132312392D          

 32 34  0  0  1  0            999 V2000
   -3.4553    2.8422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704    2.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499    2.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8144    3.0147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650    1.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0006    0.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8211    0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1566   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6717   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9771   -0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3127   -0.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8277   -1.5074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0072   -1.4211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2928   -1.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5783   -1.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638   -1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1494   -1.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5651   -1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1494   -2.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223   -2.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.8422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3730   -3.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7085   -4.2633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6784   -2.9285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0139   -3.6821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1633   -2.2610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9838   -2.3473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4620    0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2825    0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7674    1.1624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1265    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3060    1.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 24 21  1  0  0  0  0
 24 25  1  1  0  0  0
 26 24  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  6  0  0  0
 10 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
  7 32  1  0  0  0  0
  2 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351130

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC1=C(CO)C=C2C(=O)C(O)=COC2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O11/c1-9(2)3-4-29-21-20(16(27)15(26)13(7-23)31-21)32-18-10(6-22)5-11-14(25)12(24)8-30-19(11)17(18)28/h5,8-9,13,15-16,20-24,26-28H,3-4,6-7H2,1-2H3/t13-,15-,16+,20-,21-/m1/s1

> <INCHI_KEY>
IEDHWILVMPGRPD-ZMQMPBSXSA-N

> <FORMULA>
C21H28O11

> <MOLECULAR_WEIGHT>
456.444

> <EXACT_MASS>
456.163161722

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
45.099436696276975

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-methylbutoxy)oxan-3-yl]oxy}-3,8-dihydroxy-6-(hydroxymethyl)-4H-chromen-4-one

> <JCHEM_LOGP>
0.03415232199999971

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.129479168319644

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.103073218028374

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98108403846087

> <JCHEM_POLAR_SURFACE_AREA>
175.37

> <JCHEM_REFRACTIVITY>
109.35100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
7-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-methylbutoxy)oxan-3-yl]oxy}-3,8-dihydroxy-6-(hydroxymethyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-MAR-23         0                                  
HETATM    1  O   UNK     0      -6.450   5.305   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.545   4.060   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.013   4.221   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.387   5.627   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.108   2.975   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.734   1.568   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.266   1.407   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.892  -0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.987  -1.246   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -7.424  -0.161   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -8.050  -1.568   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -7.145  -2.814   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.614  -2.653   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.280  -1.883   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.946  -2.653   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.612  -1.883   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.279  -2.653   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.055  -1.883   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.279  -4.193   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.708  -3.899   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.335  -5.305   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.430  -6.551   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.056  -7.958   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -6.866  -5.466   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -7.493  -6.873   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -7.771  -4.221   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -9.303  -4.382   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -8.329   1.085   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.861   0.924   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -10.766   2.170   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -7.703   2.492   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.171   2.653   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   32                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   28                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   26                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   13   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   12   27                                                  
CONECT   27   26                                                            
CONECT   28   10   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32                                                       
CONECT   32   31    7    2                                                  
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₈O₁₁

Average Mass

456.4440 Da

Monoisotopic Mass

456.16316 Da

IUPAC Name

7-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-methylbutoxy)oxan-3-yl]oxy}-3,8-dihydroxy-6-(hydroxymethyl)-4H-chromen-4-one

Traditional Name

7-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-methylbutoxy)oxan-3-yl]oxy}-3,8-dihydroxy-6-(hydroxymethyl)chromen-4-one

CAS Registry Number

Not Available

SMILES

CC(C)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC1=C(CO)C=C2C(=O)C(O)=COC2=C1O

InChI Identifier

InChI=1S/C21H28O11/c1-9(2)3-4-29-21-20(16(27)15(26)13(7-23)31-21)32-18-10(6-22)5-11-14(25)12(24)8-30-19(11)17(18)28/h5,8-9,13,15-16,20-24,26-28H,3-4,6-7H2,1-2H3/t13-,15-,16+,20-,21-/m1/s1

InChI Key

IEDHWILVMPGRPD-ZMQMPBSXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	xxbai2014@163.com	Guangxi University of Chinese Medicine	Meng Bai	2025-05-31	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	xxbai2014@163.com	Guangxi University of Chinese Medicine	Meng Bai	2025-05-31	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	xxbai2014@163.com	Guangxi University of Chinese Medicine	Meng Bai	2025-05-31	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	xxbai2014@163.com	Guangxi University of Chinese Medicine	Meng Bai	2025-05-31	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	xxbai2014@163.com	Guangxi University of Chinese Medicine	Meng Bai	2025-05-31	View Spectrum
DEPT NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	xxbai2014@163.com	Guangxi University of Chinese Medicine	Meng Bai	2025-05-31	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	xxbai2014@163.com	Guangxi University of Chinese Medicine	Meng Bai	2025-05-31	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	xxbai2014@163.com	Guangxi University of Chinese Medicine	Meng Bai	2025-05-31	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Sonneratia L. f. Sonneratia apetala		Not Available

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	0.034	ChemAxon
pKa (Strongest Acidic)	8.1	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.37 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	109.35 m³·mol⁻¹	ChemAxon
Polarizability	45.1 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	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

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METLIN ID

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PubChem Compound

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PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

Showing NP-Card for sonnerachromone G (NP0351130)

MOL for NP0351130 (sonnerachromone G)

3D MOL for NP0351130 (sonnerachromone G)

3D SDF for NP0351130 (sonnerachromone G)

3D-SDF for NP0351130 (sonnerachromone G)

PDB for NP0351130 (sonnerachromone G)

3D PDB for NP0351130 (sonnerachromone G)

SMILES for NP0351130 (sonnerachromone G)

INCHI for NP0351130 (sonnerachromone G)

Structure for NP0351130 (sonnerachromone G)

3D Structure for NP0351130 (sonnerachromone G)