NP-MRD: Showing NP-Card for (5e)-5-[(2s,3s)-5-[(1r,2r,4ar,6s,8as)-2,6-dihydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl]-2,3-dihydroxy-3-methylpentylidene]-4-methylfuran-2-one (NP0242239)

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Record Information

Version

2.0

Created at

2022-09-07 02:30:39 UTC

Updated at

2022-09-07 02:30:39 UTC

NP-MRD ID

NP0242239

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5e)-5-[(2s,3s)-5-[(1r,2r,4ar,6s,8as)-2,6-dihydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl]-2,3-dihydroxy-3-methylpentylidene]-4-methylfuran-2-one

Description

(5e)-5-[(2s,3s)-5-[(1r,2r,4ar,6s,8as)-2,6-dihydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl]-2,3-dihydroxy-3-methylpentylidene]-4-methylfuran-2-one is found in Salvia palaestina.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072204312D          

 31 33  0  0  1  0            999 V2000
   -0.1876    1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077    1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202    2.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8407    2.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    3.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1100   -0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773    0.2871    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  6  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 16 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  1  0  0  0
M  END

     RDKit          3D

 71 73  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309072204312D          

 31 33  0  0  1  0            999 V2000
   -0.1876    1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0242239

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(=O)O\C1=C\[C@H](O)[C@@](C)(O)CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C25H40O6/c1-15-13-21(28)31-16(15)14-20(27)25(6,30)12-8-18-23(4)10-9-19(26)22(2,3)17(23)7-11-24(18,5)29/h13-14,17-20,26-27,29-30H,7-12H2,1-6H3/b16-14+/t17-,18+,19-,20-,23-,24+,25-/m0/s1

> <INCHI_KEY>
FFAXSQPCILRGAU-TWNUWJFNSA-N

> <FORMULA>
C25H40O6

> <MOLECULAR_WEIGHT>
436.589

> <EXACT_MASS>
436.282489008

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
49.594640775349404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5E)-5-[(2S,3S)-5-[(1R,2R,4aR,6S,8aS)-2,6-dihydroxy-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl]-2,3-dihydroxy-3-methylpentylidene]-4-methyl-2,5-dihydrofuran-2-one

> <JCHEM_LOGP>
2.3690859456666673

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.926451565533078

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.383740909073879

> <JCHEM_PKA_STRONGEST_BASIC>
-0.30951821313917083

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
120.77719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(5E)-5-[(2S,3S)-5-[(1R,2R,4aR,6S,8aS)-2,6-dihydroxy-2,5,5,8a-tetramethyl-hexahydro-1H-naphthalen-1-yl]-2,3-dihydroxy-3-methylpentylidene]-4-methylfuran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.350   2.828   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.495   3.858   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.001   3.538   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.771   4.872   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.303   5.033   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -2.741   6.016   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.206   3.850   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.874   3.850   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.325  -4.260   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.345  -4.260   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.205  -0.716   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.518   0.536   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   29                                                  
CONECT   17   16   18   19   26                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   17   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   16   30   31                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₄₀O₆

Average Mass

436.5890 Da

Monoisotopic Mass

436.28249 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1=CC(=O)O\C1=C\[C@H](O)[C@@](C)(O)CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C

InChI Identifier

InChI=1S/C25H40O6/c1-15-13-21(28)31-16(15)14-20(27)25(6,30)12-8-18-23(4)10-9-19(26)22(2,3)17(23)7-11-24(18,5)29/h13-14,17-20,26-27,29-30H,7-12H2,1-6H3/b16-14+/t17-,18+,19-,20-,23-,24+,25-/m0/s1

InChI Key

FFAXSQPCILRGAU-TWNUWJFNSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Salvia palaestina	LOTUS Database	35616633

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

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (5e)-5-[(2s,3s)-5-[(1r,2r,4ar,6s,8as)-2,6-dihydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl]-2,3-dihydroxy-3-methylpentylidene]-4-methylfuran-2-one (NP0242239)

MOL for NP0242239 ((5e)-5-[(2s,3s)-5-[(1r,2r,4ar,6s,8as)-2,6-dihydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl]-2,3-dihydroxy-3-methylpentylidene]-4-methylfuran-2-one)

3D MOL for NP0242239 ((5e)-5-[(2s,3s)-5-[(1r,2r,4ar,6s,8as)-2,6-dihydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl]-2,3-dihydroxy-3-methylpentylidene]-4-methylfuran-2-one)

3D SDF for NP0242239 ((5e)-5-[(2s,3s)-5-[(1r,2r,4ar,6s,8as)-2,6-dihydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl]-2,3-dihydroxy-3-methylpentylidene]-4-methylfuran-2-one)

3D-SDF for NP0242239 ((5e)-5-[(2s,3s)-5-[(1r,2r,4ar,6s,8as)-2,6-dihydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl]-2,3-dihydroxy-3-methylpentylidene]-4-methylfuran-2-one)

PDB for NP0242239 ((5e)-5-[(2s,3s)-5-[(1r,2r,4ar,6s,8as)-2,6-dihydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl]-2,3-dihydroxy-3-methylpentylidene]-4-methylfuran-2-one)

3D PDB for NP0242239 ((5e)-5-[(2s,3s)-5-[(1r,2r,4ar,6s,8as)-2,6-dihydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl]-2,3-dihydroxy-3-methylpentylidene]-4-methylfuran-2-one)

SMILES for NP0242239 ((5e)-5-[(2s,3s)-5-[(1r,2r,4ar,6s,8as)-2,6-dihydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl]-2,3-dihydroxy-3-methylpentylidene]-4-methylfuran-2-one)

INCHI for NP0242239 ((5e)-5-[(2s,3s)-5-[(1r,2r,4ar,6s,8as)-2,6-dihydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl]-2,3-dihydroxy-3-methylpentylidene]-4-methylfuran-2-one)

Structure for NP0242239 ((5e)-5-[(2s,3s)-5-[(1r,2r,4ar,6s,8as)-2,6-dihydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl]-2,3-dihydroxy-3-methylpentylidene]-4-methylfuran-2-one)

3D Structure for NP0242239 ((5e)-5-[(2s,3s)-5-[(1r,2r,4ar,6s,8as)-2,6-dihydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl]-2,3-dihydroxy-3-methylpentylidene]-4-methylfuran-2-one)