NP-MRD: Showing NP-Card for salpichrolide T (NP0042999)

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Record Information

Version

2.0

Created at

2021-06-21 00:31:05 UTC

Updated at

2021-06-30 00:18:26 UTC

NP-MRD ID

NP0042999

Secondary Accession Numbers

None

Natural Product Identification

Common Name

salpichrolide T

Provided By

JEOL Database JEOL Logo

Description

salpichrolide T is found in S. origanifolia and S. tristis var. lehmannii. It was first documented in 2013 (Nicotra, V. E., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102313D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212102313D          

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M  END
> <DATABASE_ID>
NP0042999

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H34O6/c1-14(21-13-25(2)27(4,34-25)24(31)32-21)15-7-8-16-17-11-23-28(33-23)9-5-6-22(30)26(28,3)19(17)12-20(29)18(16)10-15/h5-8,10,14,17,19-21,23-24,29,31H,9,11-13H2,1-4H3/t14-,17-,19+,20+,21+,23-,24+,25-,26-,27+,28-/m0/s1

> <INCHI_KEY>
QVVMOPIONXCBOF-FKQMNKJOSA-N

> <FORMULA>
C28H34O6

> <MOLECULAR_WEIGHT>
466.574

> <EXACT_MASS>
466.235538815

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
50.94154913334902

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,7R,9S,11R,18R)-18-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-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>
3.82

> <JCHEM_LOGP>
3.327251360333332

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.221203247756605

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.168610766622473

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0451517240524026

> <JCHEM_POLAR_SURFACE_AREA>
91.82000000000001

> <JCHEM_REFRACTIVITY>
125.7723

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,7R,9S,11R,18R)-18-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-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

 68 74  0  0  0  0  0  0  0  0999 V2000
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 24 57  1  0
 10 43  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.233  -3.948   1.378  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.740  -2.541   1.029  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.606  -1.527   1.106  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.530  -1.625   0.297  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.539  -0.664   0.365  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.442   0.423   1.249  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.310   0.531   2.080  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.702  -0.443   1.992  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.122   1.691   3.031  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.886   2.537   2.475  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.411   2.486   3.275  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.105   2.786   1.927  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.572   1.442   1.304  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.792   0.820   2.018  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.803   1.812   2.503  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.376   2.451   3.720  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.533   3.300   2.576  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.649   4.292   2.786  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.160   5.604   3.331  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.873   5.981   3.315  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.824   5.137   2.674  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.665   5.552   2.668  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.257   3.843   1.960  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.568   4.277   0.499  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.517  -2.543  -0.317  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.030  -1.151  -0.710  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.716  -1.158  -2.049  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.222   0.163  -2.538  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.616  -2.248  -2.273  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.367  -2.289  -3.009  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.548  -2.158  -4.490  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.438  -3.393  -2.552  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.168  -4.598  -2.361  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.702  -3.060  -1.375  0.00  0.00           O+0
HETATM   35  H   UNK     0      -2.066  -4.658   1.412  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.506  -4.322   0.650  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.749  -3.954   2.362  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.471  -2.277   1.806  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.634  -2.447  -0.408  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.405  -0.767  -0.285  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.586  -0.332   2.618  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.249   1.323   3.995  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.792   3.417   2.879  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.166   3.408   3.810  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.058   1.901   3.934  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.325   3.201   1.270  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.859   1.649   0.264  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.473   0.207   2.871  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.290   0.125   1.329  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.818   1.440   2.476  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.177   4.467   1.842  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.388   3.883   3.486  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.901   6.259   3.783  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.539   6.922   3.736  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.059   3.479  -0.068  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.237   5.145   0.462  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.654   4.566  -0.033  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.372  -3.219  -0.180  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.194  -0.447  -0.789  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.713  -0.774   0.060  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.969   0.060  -3.331  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.393   0.765  -2.923  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.696   0.718  -1.722  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.654  -3.145  -4.952  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.438  -1.581  -4.758  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.676  -1.666  -4.931  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.692  -3.593  -3.327  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.058  -4.317  -2.085  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    3   25    1   38                                             
CONECT    3    4    8    2                                                  
CONECT    4    5    3   39                                                  
CONECT    5    4    6   40                                                  
CONECT    6   13    7    5                                                  
CONECT    7    8    9    6                                                  
CONECT    8    3    7   41                                                  
CONECT    9    7   11   10   42                                             
CONECT   10    9   43                                                       
CONECT   11   12    9   44   45                                             
CONECT   12   13   11   23   46                                             
CONECT   13   14   12    6   47                                             
CONECT   14   15   13   48   49                                             
CONECT   15   17   14   16   50                                             
CONECT   16   17   15                                                       
CONECT   17   15   18   23   16                                             
CONECT   18   17   19   51   52                                             
CONECT   19   20   18   53                                                  
CONECT   20   19   21   54                                                  
CONECT   21   23   22   20                                                  
CONECT   22   21                                                            
CONECT   23   21   17   24   12                                             
CONECT   24   23   55   56   57                                             
CONECT   25    2   34   26   58                                             
CONECT   26   25   27   59   60                                             
CONECT   27   30   26   29   28                                             
CONECT   28   27   61   62   63                                             
CONECT   29   27   30                                                       
CONECT   30   32   27   29   31                                             
CONECT   31   30   64   65   66                                             
CONECT   32   34   30   33   67                                             
CONECT   33   32   68                                                       
CONECT   34   25   32                                                       
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    2                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   13                                                            
CONECT   48   14                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   18                                                            
CONECT   52   18                                                            
CONECT   53   19                                                            
CONECT   54   20                                                            
CONECT   55   24                                                            
CONECT   56   24                                                            
CONECT   57   24                                                            
CONECT   58   25                                                            
CONECT   59   26                                                            
CONECT   60   26                                                            
CONECT   61   28                                                            
CONECT   62   28                                                            
CONECT   63   28                                                            
CONECT   64   31                                                            
CONECT   65   31                                                            
CONECT   66   31                                                            
CONECT   67   32                                                            
CONECT   68   33                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  148    0
END

RDKit          3D

68 74  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₄O₆

Average Mass

466.5740 Da

Monoisotopic Mass

466.23554 Da

IUPAC Name

(1R,2R,7R,9S,11R,18R)-18-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-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([H])C2=C(C([H])=C([H])C(=C2[H])[C@]([H])(C([H])([H])[H])[C@]2([H])O[C@@]([H])(O[H])[C@]3(O[C@@]3(C([H])([H])[H])C2([H])[H])C([H])([H])[H])[C@]2([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@]2([H])C1([H])[H]

InChI Identifier

InChI=1S/C28H34O6/c1-14(21-13-25(2)27(4,34-25)24(31)32-21)15-7-8-16-17-11-23-28(33-23)9-5-6-22(30)26(28,3)19(17)12-20(29)18(16)10-15/h5-8,10,14,17,19-21,23-24,29,31H,9,11-13H2,1-4H3/t14-,17-,19+,20+,21+,23-,24+,25-,26-,27+,28-/m0/s1

InChI Key

QVVMOPIONXCBOF-FKQMNKJOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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	Nicotra, V. E., et al, J. Nat. Prod. 76, 2219 (2013)
Spinus tristis var. lehmannii	JEOL database	Nicotra, V. E., et al, J. Nat. Prod. 76, 2219 (2013)

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	3.82	ALOGPS
logP	3.33	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	11.17	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.82 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	125.77 m³·mol⁻¹	ChemAxon
Polarizability	50.94 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

Not Available

References

General References

Nicotra, V. E., et al. (2013). Nicotra, V. E., et al, J. Nat. Prod. 76, 2219 (2013). J. Nat. Prod..

Showing NP-Card for salpichrolide T (NP0042999)

MOL for NP0042999 (salpichrolide T)

3D MOL for NP0042999 (salpichrolide T)

3D SDF for NP0042999 (salpichrolide T)

3D-SDF for NP0042999 (salpichrolide T)

PDB for NP0042999 (salpichrolide T)

3D PDB for NP0042999 (salpichrolide T)

SMILES for NP0042999 (salpichrolide T)

INCHI for NP0042999 (salpichrolide T)

Structure for NP0042999 (salpichrolide T)

3D Structure for NP0042999 (salpichrolide T)