NP-MRD: Showing NP-Card for panepodinone (NP0331598)

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Record Information

Version

2.0

Created at

2023-04-20 16:15:36 UTC

Updated at

2024-09-03 04:16:13 UTC

NP-MRD ID

NP0331598

Natural Product DOI

https://doi.org/10.57994/0578

Secondary Accession Numbers

None

Natural Product Identification

Common Name

panepodinone

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304202318152D          

 30 36  0  0  1  0            999 V2000
    5.3814    5.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9323    4.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3803    4.3803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7928    3.6658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6178    3.6658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0303    2.9513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6178    2.2368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9055    2.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7132    1.3414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4428    2.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2053    2.9513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3803    2.9513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6352    2.1667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3922    1.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5786    0.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3632    0.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9654    0.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9678    1.6818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428    2.2368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5553    2.9513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9678    3.6658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428    3.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178    3.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    2.9513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3178    2.2368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4928    2.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7419    4.3288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5553    4.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6860    4.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3086    5.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  6  0  0  0
  6 10  1  6  0  0  0
  4 11  1  6  0  0  0
  4 12  1  0  0  0  0
 12  8  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  6  0  0  0
 24 26  1  6  0  0  0
 23 27  2  0  0  0  0
 22 28  2  0  0  0  0
  3 28  1  6  0  0  0
  2 29  1  0  0  0  0
  5 29  1  1  0  0  0
  2 30  1  0  0  0  0
M  END


  Mrv1652304202318152D          

 30 36  0  0  1  0            999 V2000
    5.3814    5.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9323    4.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3803    4.3803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7928    3.6658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6178    3.6658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0303    2.9513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6178    2.2368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9055    2.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7132    1.3414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4428    2.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2053    2.9513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3803    2.9513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6352    2.1667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3922    1.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5786    0.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3632    0.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9654    0.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9678    1.6818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428    2.2368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5553    2.9513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9678    3.6658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428    3.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178    3.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    2.9513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3178    2.2368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4928    2.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7419    4.3288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5553    4.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6860    4.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3086    5.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  6  0  0  0
  6 10  1  6  0  0  0
  4 11  1  6  0  0  0
  4 12  1  0  0  0  0
 12  8  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  6  0  0  0
 24 26  1  6  0  0  0
 23 27  2  0  0  0  0
 22 28  2  0  0  0  0
  3 28  1  6  0  0  0
  2 29  1  0  0  0  0
  5 29  1  1  0  0  0
  2 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331598

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12[C@H]3OC(C)(C)[C@H]1C=C1C(=O)[C@H]4O[C@H]4[C@@H]4O[C@@H](C=C(C)C)[C@]2(C(=O)[C@H]2O[C@@H]32)[C@@]14[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O6/c1-7(2)5-10-22-11-8(13(23)16-17(26-16)14(11)25-10)6-9-12(22)15(28-21(9,3)4)18-19(27-18)20(22)24/h5-6,9-12,14-19H,1-4H3/t9-,10-,11-,12-,14+,15+,16+,17-,18-,19-,22-/m0/s1

> <INCHI_KEY>
IBLDGJRDUSJJLS-RGNDIESMSA-N

> <FORMULA>
C22H24O6

> <MOLECULAR_WEIGHT>
384.428

> <EXACT_MASS>
384.157288493

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
38.73974795269995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S,5S,6R,9S,13S,15S,16R,18S,19R,20R)-8,8-dimethyl-18-(2-methylprop-1-en-1-yl)-4,7,14,17-tetraoxaheptacyclo[9.7.1.1^{1,6}.0^{3,5}.0^{13,15}.0^{16,19}.0^{9,20}]icos-10-ene-2,12-dione

> <JCHEM_LOGP>
1.7528755316666669

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.276757229372983

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.34259695544178

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6441435232812656

> <JCHEM_POLAR_SURFACE_AREA>
77.66000000000001

> <JCHEM_REFRACTIVITY>
97.56790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5S,6R,9S,13S,15S,16R,18S,19R,20R)-8,8-dimethyl-18-(2-methylprop-1-en-1-yl)-4,7,14,17-tetraoxaheptacyclo[9.7.1.1^{1,6}.0^{3,5}.0^{13,15}.0^{16,19}.0^{9,20}]icos-10-ene-2,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-23         0                                  
HETATM    1  C   UNK     0      10.045  10.717   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.207   9.321   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.176   8.176   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.946   6.843   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.486   6.843   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.256   5.509   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.486   4.175   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.157   4.232   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.798   2.504   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      12.026   4.175   0.000  0.00  0.00           O+0
HETATM   11  H   UNK     0       9.716   5.509   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0       8.176   5.509   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.652   4.044   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.065   2.804   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.413   1.164   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.878   0.688   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.269   0.134   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.406   3.139   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.866   4.175   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.636   5.509   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0       7.406   6.843   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0       5.866   6.843   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.326   6.843   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.556   5.509   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.326   4.175   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.786   4.175   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       3.251   8.080   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.636   8.176   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.614   8.695   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.043  10.491   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   29   30                                             
CONECT    3    2    4   28                                                  
CONECT    4    3    5   11   12                                             
CONECT    5    4    6   29                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8                                                            
CONECT   10    7    6                                                       
CONECT   11    4                                                            
CONECT   12    4    8   13   20                                             
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   12   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   23   28                                                  
CONECT   23   22   24   27                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   19   26                                                  
CONECT   26   25   24                                                       
CONECT   27   23                                                            
CONECT   28   22    3                                                       
CONECT   29    2    5                                                       
CONECT   30    2                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₄O₆

Average Mass

384.4280 Da

Monoisotopic Mass

384.15729 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]12[C@H]3OC(C)(C)[C@H]1C=C1C(=O)[C@H]4O[C@H]4[C@@H]4O[C@@H](C=C(C)C)[C@]2(C(=O)[C@H]2O[C@@H]32)[C@@]14[H]

InChI Identifier

InChI=1S/C22H24O6/c1-7(2)5-10-22-11-8(13(23)16-17(26-16)14(11)25-10)6-9-12(22)15(28-21(9,3)4)18-19(27-18)20(22)24/h5-6,9-12,14-19H,1-4H3/t9-,10-,11-,12-,14+,15+,16+,17-,18-,19-,22-/m0/s1

InChI Key

IBLDGJRDUSJJLS-RGNDIESMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	yuezhouw1120@163.com	Not Available	Not Available	2024-05-11	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	yuezhouw1120@163.com	Not Available	Not Available	2024-05-11	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	yuezhouw1120@163.com	Not Available	Not Available	2024-05-11	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	yuezhouw1120@163.com	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	yuezhouw1120@163.com	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	yuezhouw1120@163.com	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	yuezhouw1120@163.com	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	yuezhouw1120@163.com	Not Available	Not Available	2024-05-11	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	yuezhouw1120@163.com	Not Available	Not Available	2023-04-20	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	yuezhouw1120@163.com	Not Available	Not Available	2023-04-20	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	yuezhouw1120@163.com	Not Available	Not Available	2023-04-20	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	yuezhouw1120@163.com	Not Available	Not Available	2023-04-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	yuezhouw1120@163.com	Not Available	Not Available	2023-04-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	yuezhouw1120@163.com	Not Available	Not Available	2023-04-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	yuezhouw1120@163.com	Not Available	Not Available	2023-04-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	yuezhouw1120@163.com	Not Available	Not Available	2023-04-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
rudis		Not Available

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

Li L, Wang Y, Chen N, Li X, Li H, Jin L, Ou Y, Kong XJ, Cao S, Xu Q, Wu X, Han J, Deng X: Exploring Diversity through Dimerization in Natural Products by a Rational Tandem Mass-Based Molecular Network Strategy. Org Lett. 2023 Jun 9;25(22):4016-4021. doi: 10.1021/acs.orglett.3c01038. Epub 2023 May 30. [PubMed:37249258 ]

Showing NP-Card for panepodinone (NP0331598)

MOL for NP0331598 (panepodinone)

3D MOL for NP0331598 (panepodinone)

3D SDF for NP0331598 (panepodinone)

3D-SDF for NP0331598 (panepodinone)

PDB for NP0331598 (panepodinone)

3D PDB for NP0331598 (panepodinone)

SMILES for NP0331598 (panepodinone)

INCHI for NP0331598 (panepodinone)

Structure for NP0331598 (panepodinone)

3D Structure for NP0331598 (panepodinone)