NP-MRD: Showing NP-Card for Amlaic acid (NP0085496)

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Record Information

Version

2.0

Created at

2022-04-29 06:00:12 UTC

Updated at

2022-04-29 06:00:12 UTC

NP-MRD ID

NP0085496

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Amlaic acid

Description

Amlaic acid is found in Phyllanthus emblica .

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292208002D          

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M  END

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M  END


  Mrv1652304292208002D          

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    2.6150    0.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1456    1.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9709    2.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3109    4.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5102    3.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8195    4.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118    4.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    4.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9459    5.0145    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  7 13  2  0  0  0  0
  3 14  1  0  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
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  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  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 27 35  1  0  0  0  0
 26 36  2  0  0  0  0
 24 37  1  0  0  0  0
 18 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  5 39  1  0  0  0  0
 39 40  2  0  0  0  0
 15 41  2  0  0  0  0
 14 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
  2 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0085496

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3CC(=O)OC(C3C3=C(O)C(O)=C(O)C=C3C(=O)OC1C2O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H24O19/c28-5-12-20-19(36)22(27(42-12)46-24(39)6-1-9(29)16(33)10(30)2-6)45-26(41)8-4-13(32)43-21(23(37)38)15(8)14-7(25(40)44-20)3-11(31)17(34)18(14)35/h1-3,8,12,15,19-22,27-31,33-36H,4-5H2,(H,37,38)

> <INCHI_KEY>
MAKJWXCOBXWQIK-UHFFFAOYSA-N

> <FORMULA>
C27H24O19

> <MOLECULAR_WEIGHT>
652.47

> <EXACT_MASS>
652.091178553

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
56.9083800424345

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11,12,13,22-tetrahydroxy-19-(hydroxymethyl)-3,6,16-trioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,7,17,20-tetraoxatetracyclo[16.3.1.0^{4,9}.0^{10,15}]docosa-10,12,14-triene-8-carboxylic acid

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
-0.2665252629999998

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.695761571916913

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.748364884903786

> <JCHEM_PKA_STRONGEST_BASIC>
-3.708942191056402

> <JCHEM_POLAR_SURFACE_AREA>
313.56999999999994

> <JCHEM_REFRACTIVITY>
139.44809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11,12,13,22-tetrahydroxy-19-(hydroxymethyl)-3,6,16-trioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,7,17,20-tetraoxatetracyclo[16.3.1.0^{4,9}.0^{10,15}]docosa-10,12,14-triene-8-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0       9.261   6.933   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.736   6.719   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.159   5.291   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.106   4.077   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.529   2.650   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.477   1.436   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.002   1.650   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.579   3.077   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.631   4.291   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.209   5.719   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.734   5.933   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      10.156   7.258   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      10.949   0.436   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.633   5.077   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.207   5.898   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.161   6.077   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.583   4.650   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.562   3.278   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.044   3.695   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.214   3.855   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.023   4.774   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.436   4.162   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.858   2.357   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.978   1.300   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.623  -0.199   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.148  -0.640   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.207  -2.139   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.913  -3.196   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.557  -4.694   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.677  -5.751   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.918  -5.136   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.273  -6.634   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.038  -4.079   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.513  -4.520   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.683  -2.580   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.972   0.417   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.454   1.741   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.881   1.164   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.872   2.343   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.546   3.849   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.314   7.786   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.686   6.291   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.263   7.719   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.315   8.933   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.788   7.933   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       7.366   9.360   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   45                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6   39                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    7                                                            
CONECT   14    3   15   42                                                  
CONECT   15   14   16   41                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19   37                                                  
CONECT   19   18                                                            
CONECT   20   17   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25   37                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   36                                                  
CONECT   27   26   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   27                                                       
CONECT   36   26                                                            
CONECT   37   24   18   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38    5   40                                                  
CONECT   40   39                                                            
CONECT   41   15                                                            
CONECT   42   14   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43    2   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₂₄O₁₉

Average Mass

652.4700 Da

Monoisotopic Mass

652.09118 Da

IUPAC Name

11,12,13,22-tetrahydroxy-19-(hydroxymethyl)-3,6,16-trioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,7,17,20-tetraoxatetracyclo[16.3.1.0^{4,9}.0^{10,15}]docosa-10,12,14-triene-8-carboxylic acid

Traditional Name

11,12,13,22-tetrahydroxy-19-(hydroxymethyl)-3,6,16-trioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,7,17,20-tetraoxatetracyclo[16.3.1.0^{4,9}.0^{10,15}]docosa-10,12,14-triene-8-carboxylic acid

CAS Registry Number

Not Available

SMILES

OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3CC(=O)OC(C3C3=C(O)C(O)=C(O)C=C3C(=O)OC1C2O)C(O)=O

InChI Identifier

InChI=1S/C27H24O19/c28-5-12-20-19(36)22(27(42-12)46-24(39)6-1-9(29)16(33)10(30)2-6)45-26(41)8-4-13(32)43-21(23(37)38)15(8)14-7(25(40)44-20)3-11(31)17(34)18(14)35/h1-3,8,12,15,19-22,27-31,33-36H,4-5H2,(H,37,38)

InChI Key

MAKJWXCOBXWQIK-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
Phyllanthus emblica	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	1.6	ALOGPS
logP	-0.27	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	2.75	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	313.57 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	139.45 m³·mol⁻¹	ChemAxon
Polarizability	56.91 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Amlaic acid (NP0085496)

MOL for NP0085496 (Amlaic acid)

3D MOL for NP0085496 (Amlaic acid)

3D SDF for NP0085496 (Amlaic acid)

3D-SDF for NP0085496 (Amlaic acid)

PDB for NP0085496 (Amlaic acid)

3D PDB for NP0085496 (Amlaic acid)

SMILES for NP0085496 (Amlaic acid)

INCHI for NP0085496 (Amlaic acid)

Structure for NP0085496 (Amlaic acid)

3D Structure for NP0085496 (Amlaic acid)