NP-MRD: Showing NP-Card for panepocyclinol E (NP0331605)

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Record Information

Version

2.0

Created at

2023-04-24 20:14:42 UTC

Updated at

2024-09-03 04:16:14 UTC

NP-MRD ID

NP0331605

Natural Product DOI

https://doi.org/10.57994/0585

Secondary Accession Numbers

None

Natural Product Identification

Common Name

panepocyclinol E

Description

panepocyclinol E was first documented in 2023 (PMID: 37249258).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304242322142D          

 33 36  0  0  1  0            999 V2000
    2.7123   -0.1598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7260    0.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0186    1.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2973    0.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5898    1.1133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1989    0.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202    0.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240    0.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3111    1.5138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    1.9382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1200    1.9798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6727    1.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185    2.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2225    3.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4643    3.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846    2.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249    2.3387    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3386    3.1636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0599    3.5641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6312    3.5879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6449    4.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0901    3.1874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7976    3.6118    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1039    2.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251    1.9620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461    2.7392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323    1.9143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7398    1.4899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7536    2.3148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7674    3.1397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4611    1.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473    1.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1548    0.6412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  6  8  1  0  0  0  0
  5  9  1  1  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  1  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 10 24  1  1  0  0  0
 24 25  2  0  0  0  0
 17 26  1  6  0  0  0
 17 27  1  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
  2 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END


  Mrv1652304242322142D          

 33 36  0  0  1  0            999 V2000
    2.7123   -0.1598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7260    0.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0186    1.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2973    0.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5898    1.1133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1989    0.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202    0.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240    0.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3111    1.5138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    1.9382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1200    1.9798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6727    1.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185    2.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2225    3.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4643    3.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846    2.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249    2.3387    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3386    3.1636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0599    3.5641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6312    3.5879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6449    4.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0901    3.1874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7976    3.6118    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1039    2.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251    1.9620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461    2.7392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323    1.9143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7398    1.4899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7536    2.3148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7674    3.1397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4611    1.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473    1.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1548    0.6412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  6  8  1  0  0  0  0
  5  9  1  1  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  1  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 10 24  1  1  0  0  0
 24 25  2  0  0  0  0
 17 26  1  6  0  0  0
 17 27  1  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
  2 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331605

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C=C3C(=O)C(Cl)=C[C@H](O)[C@@]3([H])[C@]3([H])[C@@H](O)[C@H](O)[C@@H](Cl)C(=O)[C@]13[C@@H](OC2(C)C)C=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H26Cl2O6/c1-8(2)5-13-22-12(21(3,4)30-13)6-9-14(11(25)7-10(23)17(9)26)15(22)18(27)19(28)16(24)20(22)29/h5-7,11-16,18-19,25,27-28H,1-4H3/t11-,12+,13-,14-,15+,16+,18+,19+,22-/m0/s1

> <INCHI_KEY>
AHHDWVOKMDLGPI-LMMQHIJOSA-N

> <FORMULA>
C22H26Cl2O6

> <MOLECULAR_WEIGHT>
457.34

> <EXACT_MASS>
456.110644

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
45.21230229899522

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,5S,11R,12S,13S,14R,15S,16R)-9,16-dichloro-11,14,15-trihydroxy-4,4-dimethyl-2-(2-methylprop-1-en-1-yl)-3-oxatetracyclo[11.4.0.0^{1,5}.0^{7,12}]heptadeca-6,9-diene-8,17-dione

> <JCHEM_LOGP>
1.7991945446666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.98556520599151

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.152995944899326

> <JCHEM_PKA_STRONGEST_BASIC>
-3.077102764748072

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
114.33409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,11R,12S,13S,14R,15S,16R)-9,16-dichloro-11,14,15-trihydroxy-4,4-dimethyl-2-(2-methylprop-1-en-1-yl)-3-oxatetracyclo[11.4.0.0^{1,5}.0^{7,12}]heptadeca-6,9-diene-8,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-23         0                                  
HETATM    1  O   UNK     0       5.063  -0.298   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.089   1.241   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.768   2.034   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.422   1.286   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.101   2.078   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.371   1.627   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.718   0.879   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.231   0.210   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0       2.447   2.826   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0       1.127   3.618   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.224   3.696   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.256   2.888   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.781   5.591   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.282   5.936   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.733   7.408   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.331   4.809   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.473   4.366   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.499   5.905   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.845   6.653   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.178   6.698   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.204   8.237   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.168   5.950   0.000  0.00  0.00           C+0
HETATM   23 Cl   UNK     0      -1.489   6.742   0.000  0.00  0.00          Cl+0
HETATM   24  C   UNK     0      -0.194   4.410   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.540   3.662   0.000  0.00  0.00           O+0
HETATM   26  H   UNK     0       3.819   5.113   0.000  0.00  0.00           H+0
HETATM   27  C   UNK     0       3.794   3.573   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0       5.114   2.781   0.000  0.00  0.00           H+0
HETATM   29  C   UNK     0       5.140   4.321   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.166   5.861   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.461   3.529   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.435   1.989   0.000  0.00  0.00           C+0
HETATM   33 Cl   UNK     0       7.756   1.197   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
CONECT    3    2    4   27                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9   10                                             
CONECT    6    5    7    8   12                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5                                                            
CONECT   10    5   11   17   24                                             
CONECT   11   10   12   13                                                  
CONECT   12   11    6                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   10   18   26   27                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   10   25                                                  
CONECT   25   24                                                            
CONECT   26   17                                                            
CONECT   27   17    3   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31    2   33                                                  
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₆Cl₂O₆

Average Mass

457.3400 Da

Monoisotopic Mass

456.11064 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]12C=C3C(=O)C(Cl)=C[C@H](O)[C@@]3([H])[C@]3([H])[C@@H](O)[C@H](O)[C@@H](Cl)C(=O)[C@]13[C@@H](OC2(C)C)C=C(C)C

InChI Identifier

InChI=1S/C22H26Cl2O6/c1-8(2)5-13-22-12(21(3,4)30-13)6-9-14(11(25)7-10(23)17(9)26)15(22)18(27)19(28)16(24)20(22)29/h5-7,11-16,18-19,25,27-28H,1-4H3/t11-,12+,13-,14-,15+,16+,18+,19+,22-/m0/s1

InChI Key

AHHDWVOKMDLGPI-LMMQHIJOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 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	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	2023-04-24	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	yuezhouw1120@163.com	Not Available	Not Available	2023-04-24	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	yuezhouw1120@163.com	Not Available	Not Available	2023-04-24	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	yuezhouw1120@163.com	Not Available	Not Available	2023-04-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	yuezhouw1120@163.com	Not Available	Not Available	2023-04-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	yuezhouw1120@163.com	Not Available	Not Available	2023-04-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	yuezhouw1120@163.com	Not Available	Not Available	2023-04-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	yuezhouw1120@163.com	Not Available	Not Available	2023-04-24	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

Not Available

Showing NP-Card for panepocyclinol E (NP0331605)

MOL for NP0331605 (panepocyclinol E)

3D MOL for NP0331605 (panepocyclinol E)

3D SDF for NP0331605 (panepocyclinol E)

3D-SDF for NP0331605 (panepocyclinol E)

PDB for NP0331605 (panepocyclinol E)

3D PDB for NP0331605 (panepocyclinol E)

SMILES for NP0331605 (panepocyclinol E)

INCHI for NP0331605 (panepocyclinol E)

Structure for NP0331605 (panepocyclinol E)

3D Structure for NP0331605 (panepocyclinol E)