NP-MRD: Showing NP-Card for Salpichrolide J (NP0025763)

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Record Information

Version

1.0

Created at

2021-06-19 17:47:59 UTC

Updated at

2021-06-29 23:50:54 UTC

NP-MRD ID

NP0025763

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Salpichrolide J

Provided By

JEOL Database JEOL Logo

Description

Salpichrolide J is found in Salpichroa origanifolia. It was first documented in 2001 (Tettamanzi, M. C., et al.). Based on a literature review very few articles have been published on (1S,2R,7R,9S,11R)-15-[(1S)-1-[(1S,4R,5R)-5-hydroxy-4,5-dimethyl-2,7-dioxabicyclo[2.2.1]Heptan-1-yl]ethyl]-2-methyl-8-oxapentacyclo[9.8.0.0²,⁷.0⁷,⁹.0¹²,¹⁷]Nonadeca-4,12(17),13,15-tetraen-3-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119483D          

 67 73  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306192119483D          

 67 73  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0025763

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1(C([H])([H])[H])C([H])([H])[C@@]2(OC([H])([H])[C@]1(O2)C([H])([H])[H])[C@]([H])(C1=C([H])C2=C(C([H])=C1[H])[C@]1([H])C([H])([H])[C@]3([H])O[C@@]33C([H])([H])C([H])=C([H])C(=O)[C@]3(C([H])([H])[H])[C@@]1([H])C([H])([H])C2([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H34O5/c1-16(28-14-24(2,30)25(3,33-28)15-31-28)17-7-9-19-18(12-17)8-10-21-20(19)13-23-27(32-23)11-5-6-22(29)26(21,27)4/h5-7,9,12,16,20-21,23,30H,8,10-11,13-15H2,1-4H3/t16-,20-,21-,23-,24+,25+,26-,27-,28-/m0/s1

> <INCHI_KEY>
PFIXEQLCBBLTGR-FWBBHSPHSA-N

> <FORMULA>
C28H34O5

> <MOLECULAR_WEIGHT>
450.575

> <EXACT_MASS>
450.240624195

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
50.95762802244006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,7R,9S,11R)-15-[(1S)-1-[(1S,4R,5R)-5-hydroxy-4,5-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl]ethyl]-2-methyl-8-oxapentacyclo[9.8.0.0^{2,7}.0^{7,9}.0^{12,17}]nonadeca-4,12(17),13,15-tetraen-3-one

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
4.828594976333333

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.670401373705744

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.587268768617804

> <JCHEM_PKA_STRONGEST_BASIC>
-3.398640346570808

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
124.3358

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.69e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,7R,9S,11R)-15-[(1S)-1-[(1S,4R,5R)-5-hydroxy-4,5-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl]ethyl]-2-methyl-8-oxapentacyclo[9.8.0.0^{2,7}.0^{7,9}.0^{12,17}]nonadeca-4,12(17),13,15-tetraen-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 67 73  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.951  -2.282  -0.430  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.457  -0.913   0.059  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.940  -0.894   0.165  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.121  -1.041  -0.956  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.271  -1.020  -0.832  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.894  -0.866   0.419  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.073  -0.669   1.543  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.327  -0.709   1.411  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.654  -0.439   2.913  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.083   0.085   2.841  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.948  -0.877   2.003  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.422  -0.843   0.528  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.069  -1.964  -0.307  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.541  -2.091  -0.095  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.846  -2.845   1.087  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.256  -1.462   1.080  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.762  -1.354   1.111  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.309  -1.340   2.510  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.542  -1.173   3.598  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.075  -0.908   3.486  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.419  -0.890   4.526  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.495  -0.588   2.082  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.797   0.905   1.805  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.032   0.235  -0.790  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.528   1.648  -0.446  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.676   2.515  -0.997  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.309   3.346   0.122  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.222   3.417  -2.003  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.614   1.431  -1.583  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.060   1.818  -1.811  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.974   0.743  -2.787  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.842   0.059  -2.210  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.467   0.374  -0.608  0.00  0.00           O+0
HETATM   34  H   UNK     0      -2.612  -2.504  -1.448  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.583  -3.083   0.221  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.045  -2.326  -0.425  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.869  -0.794   1.071  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.556  -1.172  -1.945  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.858  -1.122  -1.741  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.943  -0.585   2.301  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.044   0.290   3.459  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.625  -1.383   3.472  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.079   1.087   2.391  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.457   0.200   3.861  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.782  -1.890   2.401  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.721   0.118   0.087  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.908  -1.777  -1.374  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.590  -2.928  -0.089  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.086  -2.344  -0.994  0.00  0.00           H+0
HETATM   50  H   UNK     0       8.083  -0.448   0.585  0.00  0.00           H+0
HETATM   51  H   UNK     0       8.210  -2.200   0.575  0.00  0.00           H+0
HETATM   52  H   UNK     0       9.374  -1.516   2.630  0.00  0.00           H+0
HETATM   53  H   UNK     0       7.944  -1.213   4.604  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.487   1.203   0.799  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.865   1.133   1.882  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.303   1.560   2.530  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.568   1.874  -0.921  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.433   1.766   0.639  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.730   2.718   0.913  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.100   3.995  -0.270  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.565   4.013   0.573  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.517   3.965  -1.615  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.632   0.969  -2.201  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.551   2.102  -0.875  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.143   2.646  -2.522  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.645   1.421  -3.578  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.624  -0.026  -3.218  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    3   24    1   37                                             
CONECT    3    4    8    2                                                  
CONECT    4    5    3   38                                                  
CONECT    5    6    4   39                                                  
CONECT    6   12    7    5                                                  
CONECT    7    6    9    8                                                  
CONECT    8    3    7   40                                                  
CONECT    9    7   10   41   42                                             
CONECT   10   11    9   43   44                                             
CONECT   11   12   10   22   45                                             
CONECT   12   13   11    6   46                                             
CONECT   13   14   12   47   48                                             
CONECT   14   16   13   15   49                                             
CONECT   15   16   14                                                       
CONECT   16   14   17   22   15                                             
CONECT   17   16   18   50   51                                             
CONECT   18   19   17   52                                                  
CONECT   19   18   20   53                                                  
CONECT   20   22   21   19                                                  
CONECT   21   20                                                            
CONECT   22   20   16   23   11                                             
CONECT   23   22   54   55   56                                             
CONECT   24   25   32    2   33                                             
CONECT   25   24   26   57   58                                             
CONECT   26   25   29   28   27                                             
CONECT   27   26   59   60   61                                             
CONECT   28   26   62                                                       
CONECT   29   26   31   30   33                                             
CONECT   30   29   63   64   65                                             
CONECT   31   32   29   66   67                                             
CONECT   32   31   24                                                       
CONECT   33   24   29                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    2                                                            
CONECT   38    4                                                            
CONECT   39    5                                                            
CONECT   40    8                                                            
CONECT   41    9                                                            
CONECT   42    9                                                            
CONECT   43   10                                                            
CONECT   44   10                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   13                                                            
CONECT   48   13                                                            
CONECT   49   14                                                            
CONECT   50   17                                                            
CONECT   51   17                                                            
CONECT   52   18                                                            
CONECT   53   19                                                            
CONECT   54   23                                                            
CONECT   55   23                                                            
CONECT   56   23                                                            
CONECT   57   25                                                            
CONECT   58   25                                                            
CONECT   59   27                                                            
CONECT   60   27                                                            
CONECT   61   27                                                            
CONECT   62   28                                                            
CONECT   63   30                                                            
CONECT   64   30                                                            
CONECT   65   30                                                            
CONECT   66   31                                                            
CONECT   67   31                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  146    0
END

RDKit          3D

67 73  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₄O₅

Average Mass

450.5750 Da

Monoisotopic Mass

450.24062 Da

IUPAC Name

(1S,2R,7R,9S,11R)-15-[(1S)-1-[(1S,4R,5R)-5-hydroxy-4,5-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl]ethyl]-2-methyl-8-oxapentacyclo[9.8.0.0^{2,7}.0^{7,9}.0^{12,17}]nonadeca-4,12(17),13,15-tetraen-3-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]1(C([H])([H])[H])C([H])([H])[C@@]2(OC([H])([H])[C@]1(O2)C([H])([H])[H])[C@]([H])(C1=C([H])C2=C(C([H])=C1[H])[C@]1([H])C([H])([H])[C@]3([H])O[C@@]33C([H])([H])C([H])=C([H])C(=O)[C@]3(C([H])([H])[H])[C@@]1([H])C([H])([H])C2([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C28H34O5/c1-16(28-14-24(2,30)25(3,33-28)15-31-28)17-7-9-19-18(12-17)8-10-21-20(19)13-23-27(32-23)11-5-6-22(29)26(21,27)4/h5-7,9,12,16,20-21,23,30H,8,10-11,13-15H2,1-4H3/t16-,20-,21-,23-,24+,25+,26-,27-,28-/m0/s1

InChI Key

PFIXEQLCBBLTGR-FWBBHSPHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Salpichroa origanifolia	JEOL database	Tettamanzi, M. C., et al, J. Nat. Prod. 64, 783 (2001)

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	4.72	ALOGPS
logP	4.83	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	13.59	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	124.34 m³·mol⁻¹	ChemAxon
Polarizability	50.96 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

9201925

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11026744

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tettamanzi, M. C., et al. (2001). Tettamanzi, M. C., et al, J. Nat. Prod. 64, 783 (2001). J. Nat. Prod..

Showing NP-Card for Salpichrolide J (NP0025763)

MOL for NP0025763 (Salpichrolide J)

3D MOL for NP0025763 (Salpichrolide J)

3D SDF for NP0025763 (Salpichrolide J)

3D-SDF for NP0025763 (Salpichrolide J)

PDB for NP0025763 (Salpichrolide J)

3D PDB for NP0025763 (Salpichrolide J)

SMILES for NP0025763 (Salpichrolide J)

INCHI for NP0025763 (Salpichrolide J)

Structure for NP0025763 (Salpichrolide J)

3D Structure for NP0025763 (Salpichrolide J)