NP-MRD: Showing NP-Card for Santarubin C (NP0063777)

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Record Information

Version

2.0

Created at

2022-04-28 08:07:13 UTC

Updated at

2022-04-28 08:07:13 UTC

NP-MRD ID

NP0063777

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Santarubin C

Description

Santarubin C is found in Baphia nitida .

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282210072D          

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M  END

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  Mrv1652304282210072D          

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    2.8748    4.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    4.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951    4.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    3.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753   -0.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  2  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 29 31  1  0  0  0  0
 28 32  1  0  0  0  0
 12 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 38 42  1  0  0  0  0
 37 43  1  0  0  0  0
  1 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0063777

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C(OC)=C2C(=C1)C(=C(CC1=CC=C(O)C(O)=C1OC)C1=C2C=C2C=C(O)C(=O)C=C2O1)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H26O11/c1-41-26-12-17-27(14-4-6-20(34)22(36)10-14)18(8-15-5-7-21(35)29(39)31(15)42-2)32-19(28(17)33(43-3)30(26)40)9-16-11-23(37)24(38)13-25(16)44-32/h4-7,9-13,34-37,39-40H,8H2,1-3H3

> <INCHI_KEY>
JSVNDKCKIVBQQK-UHFFFAOYSA-N

> <FORMULA>
C33H26O11

> <MOLECULAR_WEIGHT>
598.56

> <EXACT_MASS>
598.147511657

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
60.70588151429928

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(3,4-dihydroxy-2-methoxyphenyl)methyl]-7-(3,4-dihydroxyphenyl)-2,10-dihydroxy-9,11-dimethoxy-3H-5-oxatetraphen-3-one

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
4.716611345333332

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.649645592677343

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.523844404085328

> <JCHEM_PKA_STRONGEST_BASIC>
2.208442045861908

> <JCHEM_POLAR_SURFACE_AREA>
175.37

> <JCHEM_REFRACTIVITY>
163.20790000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(3,4-dihydroxy-2-methoxyphenyl)methyl]-7-(3,4-dihydroxyphenyl)-2,10-dihydroxy-9,11-dimethoxy-5-oxatetraphen-3-one

> <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       9.399  -0.394   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.903   1.061   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      11.415   1.352   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       8.895   2.225   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.383   1.934   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.879   0.479   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.887  -0.685   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.366   0.188   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.358   1.352   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.862   2.807   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.375   3.098   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.854   3.971   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.342   3.680   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.838   2.225   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.846   1.061   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.342  -0.394   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.830  -0.685   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.179   0.479   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.326   1.934   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.691   0.188   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.699   1.352   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.326  -2.140   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.350  -1.558   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.846  -3.013   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334   4.844   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.179   4.553   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.187   5.718   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.683   7.173   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.830   7.464   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.838   6.300   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.334   8.919   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.691   8.337   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.358   5.427   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.870   5.718   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.879   4.553   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.391   4.844   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.895   6.300   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.887   7.464   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.375   7.173   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.366   8.337   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.854   8.046   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.391   8.919   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      10.407   6.591   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      10.407  -1.558   0.000  0.00  0.00           O+0
CONECT    1    2    7   44                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    1                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    5                                                       
CONECT   12   10   13   33                                                  
CONECT   13   12   14   25                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14    9   16                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   14                                                       
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22   17                                                            
CONECT   23   16   24                                                       
CONECT   24   23                                                            
CONECT   25   13   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   32                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   25                                                       
CONECT   31   29                                                            
CONECT   32   28                                                            
CONECT   33   12   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   43                                                  
CONECT   38   37   39   42                                                  
CONECT   39   38   34   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   38                                                            
CONECT   43   37                                                            
CONECT   44    1                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₂₆O₁₁

Average Mass

598.5600 Da

Monoisotopic Mass

598.14751 Da

IUPAC Name

6-[(3,4-dihydroxy-2-methoxyphenyl)methyl]-7-(3,4-dihydroxyphenyl)-2,10-dihydroxy-9,11-dimethoxy-3H-5-oxatetraphen-3-one

Traditional Name

6-[(3,4-dihydroxy-2-methoxyphenyl)methyl]-7-(3,4-dihydroxyphenyl)-2,10-dihydroxy-9,11-dimethoxy-5-oxatetraphen-3-one

CAS Registry Number

Not Available

SMILES

COC1=C(O)C(OC)=C2C(=C1)C(=C(CC1=CC=C(O)C(O)=C1OC)C1=C2C=C2C=C(O)C(=O)C=C2O1)C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C33H26O11/c1-41-26-12-17-27(14-4-6-20(34)22(36)10-14)18(8-15-5-7-21(35)29(39)31(15)42-2)32-19(28(17)33(43-3)30(26)40)9-16-11-23(37)24(38)13-25(16)44-32/h4-7,9-13,34-37,39-40H,8H2,1-3H3

InChI Key

JSVNDKCKIVBQQK-UHFFFAOYSA-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
Baphia nitida	Plant	KNApSAcK

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	4.35	ALOGPS
logP	4.72	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	7.52	ChemAxon
pKa (Strongest Basic)	2.21	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	6	ChemAxon
Refractivity	163.21 m³·mol⁻¹	ChemAxon
Polarizability	60.71 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	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

Not Available

Showing NP-Card for Santarubin C (NP0063777)

MOL for NP0063777 (Santarubin C)

3D MOL for NP0063777 (Santarubin C)

3D SDF for NP0063777 (Santarubin C)

3D-SDF for NP0063777 (Santarubin C)

PDB for NP0063777 (Santarubin C)

3D PDB for NP0063777 (Santarubin C)

SMILES for NP0063777 (Santarubin C)

INCHI for NP0063777 (Santarubin C)

Structure for NP0063777 (Santarubin C)

3D Structure for NP0063777 (Santarubin C)