NP-MRD: Showing NP-Card for Inophylloidic acid (NP0074547)

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Record Information

Version

2.0

Created at

2022-04-28 19:49:58 UTC

Updated at

2022-04-28 19:49:58 UTC

NP-MRD ID

NP0074547

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Inophylloidic acid

Description

Inophylloidic acid is found in Calophyllum inophyllum .

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282221492D          

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M  END

     RDKit          3D

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M  END


  Mrv1652304282221492D          

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   -2.6830   -7.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6345   -5.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6045   -4.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2843   -2.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9840   -3.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7124   -3.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7412   -2.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4121   -3.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  6 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
  5 19  1  0  0  0  0
 19 20  2  0  0  0  0
 18 21  1  1  0  0  0
 17 22  1  6  0  0  0
  4 23  1  0  0  0  0
  3 24  1  1  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  1  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  0  0  0  0
  3 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0074547

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC[C@H](CC(O)=O)C1=C2O[C@H](C)[C@@H](C)C(=O)C2=C(O)[C@@](CCC(C)=C)(C[C@@H]2C[C@@H](C(C)=C)C2(C)C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H46O6/c1-10-11-21(14-24(33)34)25-28-26(27(35)19(6)20(7)38-28)30(37)32(29(25)36,13-12-17(2)3)16-22-15-23(18(4)5)31(22,8)9/h19-23,37H,2,4,10-16H2,1,3,5-9H3,(H,33,34)/t19-,20-,21-,22+,23+,32+/m1/s1

> <INCHI_KEY>
BCGTVBFXFNJKLT-GSLWKZFYSA-N

> <FORMULA>
C32H46O6

> <MOLECULAR_WEIGHT>
526.714

> <EXACT_MASS>
526.329439201

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
59.30749527584989

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-[(2R,3R,6R)-6-{[(1S,3S)-2,2-dimethyl-3-(prop-1-en-2-yl)cyclobutyl]methyl}-5-hydroxy-2,3-dimethyl-6-(3-methylbut-3-en-1-yl)-4,7-dioxo-3,4,6,7-tetrahydro-2H-1-benzopyran-8-yl]hexanoic acid

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
6.485520937333336

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.515868512072887

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.230707436234705

> <JCHEM_PKA_STRONGEST_BASIC>
-4.894959066314928

> <JCHEM_POLAR_SURFACE_AREA>
100.90000000000002

> <JCHEM_REFRACTIVITY>
150.90549999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.35e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-[(2R,3R,6R)-6-{[(1S,3S)-2,2-dimethyl-3-(prop-1-en-2-yl)cyclobutyl]methyl}-5-hydroxy-2,3-dimethyl-6-(3-methylbut-3-en-1-yl)-4,7-dioxo-2,3-dihydro-1-benzopyran-8-yl]hexanoic acid

> <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      -4.001  -4.977   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.771  -3.644   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.771  -6.311   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -7.645   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.461  -7.645   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.691  -6.311   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.461  -4.977   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.691  -3.644   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.461  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.771  -0.976   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.151  -3.644   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.619  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.151  -0.976   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.159  -2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -0.151  -6.311   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.619  -7.645   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.151  -8.978   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.691  -8.978   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.461 -10.312   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.619 -10.312   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.159  -7.645   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.771  -8.978   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -6.131  -7.034   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.185  -8.573   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.311  -9.623   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.261 -10.750   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.134  -9.699   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.314 -12.289   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.674 -13.012   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.008 -13.105   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.651 -10.382   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.595  -8.773   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.131  -5.588   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.437  -6.404   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.797  -5.681   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.850  -4.142   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.103  -6.497   0.000  0.00  0.00           C+0
CONECT    1    2    3    7                                                  
CONECT    2    1                                                            
CONECT    3    1    4   24   34                                             
CONECT    4    3    5   23                                                  
CONECT    5    4    6   19                                                  
CONECT    6    5    7   16                                                  
CONECT    7    6    1    8                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    8   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    6   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18    5   20                                                  
CONECT   20   19                                                            
CONECT   21   18                                                            
CONECT   22   17                                                            
CONECT   23    4                                                            
CONECT   24    3   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27   32   33                                             
CONECT   27   26   28   29                                                  
CONECT   28   27   25                                                       
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   26                                                            
CONECT   33   26                                                            
CONECT   34    3   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₆O₆

Average Mass

526.7140 Da

Monoisotopic Mass

526.32944 Da

IUPAC Name

(3R)-3-[(2R,3R,6R)-6-{[(1S,3S)-2,2-dimethyl-3-(prop-1-en-2-yl)cyclobutyl]methyl}-5-hydroxy-2,3-dimethyl-6-(3-methylbut-3-en-1-yl)-4,7-dioxo-3,4,6,7-tetrahydro-2H-1-benzopyran-8-yl]hexanoic acid

Traditional Name

(3R)-3-[(2R,3R,6R)-6-{[(1S,3S)-2,2-dimethyl-3-(prop-1-en-2-yl)cyclobutyl]methyl}-5-hydroxy-2,3-dimethyl-6-(3-methylbut-3-en-1-yl)-4,7-dioxo-2,3-dihydro-1-benzopyran-8-yl]hexanoic acid

CAS Registry Number

Not Available

SMILES

CCC[C@H](CC(O)=O)C1=C2O[C@H](C)[C@@H](C)C(=O)C2=C(O)[C@@](CCC(C)=C)(C[C@@H]2C[C@@H](C(C)=C)C2(C)C)C1=O

InChI Identifier

InChI=1S/C32H46O6/c1-10-11-21(14-24(33)34)25-28-26(27(35)19(6)20(7)38-28)30(37)32(29(25)36,13-12-17(2)3)16-22-15-23(18(4)5)31(22,8)9/h19-23,37H,2,4,10-16H2,1,3,5-9H3,(H,33,34)/t19-,20-,21-,22+,23+,32+/m1/s1

InChI Key

BCGTVBFXFNJKLT-GSLWKZFYSA-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
Calophyllum inophyllum	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	4.76	ALOGPS
logP	6.49	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	4.23	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	150.91 m³·mol⁻¹	ChemAxon
Polarizability	59.31 Å³	ChemAxon
Number of Rings	3	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 Inophylloidic acid (NP0074547)

MOL for NP0074547 (Inophylloidic acid)

3D MOL for NP0074547 (Inophylloidic acid)

3D SDF for NP0074547 (Inophylloidic acid)

3D-SDF for NP0074547 (Inophylloidic acid)

PDB for NP0074547 (Inophylloidic acid)

3D PDB for NP0074547 (Inophylloidic acid)

SMILES for NP0074547 (Inophylloidic acid)

INCHI for NP0074547 (Inophylloidic acid)

Structure for NP0074547 (Inophylloidic acid)

3D Structure for NP0074547 (Inophylloidic acid)