NP-MRD: Showing NP-Card for (-)-Lasonolide G (NP0079150)

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Record Information

Version

2.0

Created at

2022-04-29 00:11:58 UTC

Updated at

2022-04-29 00:11:59 UTC

NP-MRD ID

NP0079150

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Lasonolide G

Description

(-)-Lasonolide G is found in Forcepia sp.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292202122D          

 64 66  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652304292202122D          

 64 66  0  0  1  0            999 V2000
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  1  2  2  0  0  0  0
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  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
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  1 21  1  0  0  0  0
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 19 24  1  0  0  0  0
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 10 59  1  0  0  0  0
 59 60  1  0  0  0  0
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  8 61  1  0  0  0  0
 61 62  1  6  0  0  0
 60 63  1  1  0  0  0
  6 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0079150

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC(=O)OC[C@@]1(C)[C@H](C\C=C/C[C@@H](O)C(=O)OCC(=C)[C@H](O)CC(C)C)O[C@H]2C[C@H]1OC(=O)\C=C/C=C\C[C@H]1C[C@H](O)[C@@H](C)[C@H](O1)\C=C(\C)/C=C\C\C=C/2

> <INCHI_IDENTIFIER>
InChI=1S/C53H82O11/c1-8-9-10-11-12-13-14-15-21-30-50(57)61-37-53(7)48(29-24-23-28-44(54)52(59)60-36-40(5)45(55)32-38(2)3)63-43-27-19-16-18-25-39(4)33-47-41(6)46(56)34-42(62-47)26-20-17-22-31-51(58)64-49(53)35-43/h17-20,22-25,27,31,33,38,41-49,54-56H,5,8-16,21,26,28-30,32,34-37H2,1-4,6-7H3/b20-17-,24-23-,25-18-,27-19-,31-22-,39-33-/t41-,42+,43-,44-,45-,46+,47-,48+,49-,53+/m1/s1

> <INCHI_KEY>
VSGXNONUDMGORR-PTMBHVHWSA-N

> <FORMULA>
C53H82O11

> <MOLECULAR_WEIGHT>
895.228

> <EXACT_MASS>
894.58571346

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
103.80855698160896

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,4E,6E,9S,11S,12R,13R,14E,16Z,19Z,21S,23S,24S)-11-hydroxy-23-[(2Z,5R)-5-hydroxy-6-{[(3R)-3-hydroxy-5-methyl-2-methylidenehexyl]oxy}-6-oxohex-2-en-1-yl]-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.1^{9,13}]hexacosa-4,6,14,16,19-pentaen-24-yl]methyl dodecanoate

> <ALOGPS_LOGP>
7.51

> <JCHEM_LOGP>
10.021209514333332

> <ALOGPS_LOGS>
-6.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.362856797779209

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.639432241565771

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8939638318434513

> <JCHEM_POLAR_SURFACE_AREA>
158.05

> <JCHEM_REFRACTIVITY>
258.2534

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.97e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,4E,6E,9S,11S,12R,13R,14E,16Z,19Z,21S,23S,24S)-11-hydroxy-23-[(2Z,5R)-5-hydroxy-6-{[(3R)-3-hydroxy-5-methyl-2-methylidenehexyl]oxy}-6-oxohex-2-en-1-yl]-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.1^{9,13}]hexacosa-4,6,14,16,19-pentaen-24-yl]methyl dodecanoate

> <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  C   UNK     0       0.559  -1.391   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.109   0.082   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.136   1.622   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.637   3.078   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.564   4.308   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.826   5.191   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.298   5.641   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.838   5.614   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.654   4.308   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.193   4.362   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.407   2.925   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.858   1.452   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.831  -0.088   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.329  -1.544   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.403  -2.774   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.141  -3.657   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.816  -5.041   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.668  -4.107   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.129  -4.081   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.313  -2.775   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.774  -2.828   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.051  -4.188   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.867  -5.494   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.406  -5.440   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.513  -6.977   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.739  -6.210   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.073  -5.440   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.407  -6.210   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.407  -7.750   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.740  -5.440   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.074  -6.210   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.408  -5.440   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.741  -6.210   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.075  -5.440   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.409  -6.210   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.742  -5.440   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.076  -6.210   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.410  -5.440   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      20.744  -6.210   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      22.077  -5.440   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.144  -6.854   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.395  -6.908   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.118  -8.267   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.302  -9.573   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.237  -9.520   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.960  -8.160   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.053 -10.826   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.592 -10.772   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       1.330 -12.185   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -0.209 -12.239   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.932 -13.599   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.116 -14.905   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.471 -13.653   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -3.194 -15.012   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -4.733 -15.066   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -5.456 -16.426   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -5.549 -13.760   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -3.287 -12.347   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       8.916   5.722   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       8.100   7.028   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       6.561   6.974   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       5.745   8.280   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       8.823   8.387   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       2.151   6.575   0.000  0.00  0.00           C+0
CONECT    1    2   21                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   64                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   61                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   59                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20    1   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   41                                                  
CONECT   24   23   19   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   23   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   58                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   53                                                            
CONECT   59   10   60                                                       
CONECT   60   59   61   63                                                  
CONECT   61   60    8   62                                                  
CONECT   62   61                                                            
CONECT   63   60                                                            
CONECT   64    6                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  132    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₃H₈₂O₁₁

Average Mass

895.2280 Da

Monoisotopic Mass

894.58571 Da

IUPAC Name

[(1R,4E,6E,9S,11S,12R,13R,14E,16Z,19Z,21S,23S,24S)-11-hydroxy-23-[(2Z,5R)-5-hydroxy-6-{[(3R)-3-hydroxy-5-methyl-2-methylidenehexyl]oxy}-6-oxohex-2-en-1-yl]-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.1^{9,13}]hexacosa-4,6,14,16,19-pentaen-24-yl]methyl dodecanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(=O)OC[C@@]1(C)[C@H](C\C=C/C[C@@H](O)C(=O)OCC(=C)[C@H](O)CC(C)C)O[C@H]2C[C@H]1OC(=O)\C=C/C=C\C[C@H]1C[C@H](O)[C@@H](C)[C@H](O1)\C=C(\C)/C=C\C\C=C/2

InChI Identifier

InChI=1S/C53H82O11/c1-8-9-10-11-12-13-14-15-21-30-50(57)61-37-53(7)48(29-24-23-28-44(54)52(59)60-36-40(5)45(55)32-38(2)3)63-43-27-19-16-18-25-39(4)33-47-41(6)46(56)34-42(62-47)26-20-17-22-31-51(58)64-49(53)35-43/h17-20,22-25,27,31,33,38,41-49,54-56H,5,8-16,21,26,28-30,32,34-37H2,1-4,6-7H3/b20-17-,24-23-,25-18-,27-19-,31-22-,39-33-/t41-,42+,43-,44-,45-,46+,47-,48+,49-,53+/m1/s1

InChI Key

VSGXNONUDMGORR-PTMBHVHWSA-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
Forcepia sp.	-	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	7.51	ALOGPS
logP	10.02	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	12.64	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	158.05 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	258.25 m³·mol⁻¹	ChemAxon
Polarizability	103.81 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 (-)-Lasonolide G (NP0079150)

MOL for NP0079150 ((-)-Lasonolide G)

3D MOL for NP0079150 ((-)-Lasonolide G)

3D SDF for NP0079150 ((-)-Lasonolide G)

3D-SDF for NP0079150 ((-)-Lasonolide G)

PDB for NP0079150 ((-)-Lasonolide G)

3D PDB for NP0079150 ((-)-Lasonolide G)

SMILES for NP0079150 ((-)-Lasonolide G)

INCHI for NP0079150 ((-)-Lasonolide G)

Structure for NP0079150 ((-)-Lasonolide G)

3D Structure for NP0079150 ((-)-Lasonolide G)