NP-MRD: Showing NP-Card for panepophenanthrin D (NP0331597)

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Record Information

Version

1.0

Created at

2023-04-20 16:12:34 UTC

Updated at

2024-04-19 09:47:08 UTC

NP-MRD ID

NP0331597

Secondary Accession Numbers

None

Natural Product Identification

Common Name

panepophenanthrin D

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304202318122D          

 34 38  0  0  1  0            999 V2000
    1.0128   -4.3228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -4.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242   -4.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6750   -3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213   -2.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7503   -1.3397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2993   -0.6489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9265   -1.3848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755   -0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1027   -1.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7210   -1.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2788   -0.8213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0938   -2.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428   -2.9020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2493   -3.5172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1810   -2.8568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5537   -2.1208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0047   -2.8116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775   -2.0757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5374   -2.8850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1234   -2.7190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4481   -3.5528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9198   -2.5036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7162   -2.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1314   -1.7062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5466   -1.1242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5878   -0.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169   -0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1227    0.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1865    0.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3927   -0.8200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1945   -3.7746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9524   -2.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824   -4.0073    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 25 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  7 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  6  0  0  0
 16 32  1  1  0  0  0
 13 33  2  0  0  0  0
  2 34  1  0  0  0  0
M  END


  Mrv1652304202318122D          

 34 38  0  0  1  0            999 V2000
    1.0128   -4.3228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -4.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242   -4.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6750   -3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213   -2.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7503   -1.3397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2993   -0.6489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9265   -1.3848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755   -0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1027   -1.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7210   -1.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2788   -0.8213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0938   -2.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428   -2.9020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2493   -3.5172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1810   -2.8568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5537   -2.1208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0047   -2.8116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775   -2.0757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5374   -2.8850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1234   -2.7190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4481   -3.5528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9198   -2.5036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7162   -2.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1314   -1.7062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5466   -1.1242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5878   -0.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169   -0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1227    0.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1865    0.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3927   -0.8200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1945   -3.7746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9524   -2.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824   -4.0073    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 25 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  7 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  6  0  0  0
 16 32  1  1  0  0  0
 13 33  2  0  0  0  0
  2 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331597

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC3=C(O)C(=O)[C@@H](O)[C@H](O)[C@@]3([H])[C@]3([H])[C@@H](O)[C@@H]4O[C@@H]4[C@](O)(OC1(C)C)[C@]23\C=C\C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O9/c1-19(2,28)5-6-21-9-7-8-10(13(24)16(27)15(26)12(8)23)11(21)14(25)17-18(30-17)22(21,29)31-20(9,3)4/h5-6,9-11,13-14,16-18,23-25,27-29H,7H2,1-4H3/b6-5+/t9-,10-,11-,13-,14-,16+,17+,18+,21-,22+/m1/s1

> <INCHI_KEY>
LETYXSDCNFLTFZ-UDOMRXSXSA-N

> <FORMULA>
C22H30O9

> <MOLECULAR_WEIGHT>
438.473

> <EXACT_MASS>
438.188982546

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
43.40146811407161

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3R,4S,9S,12R,13S,15S,16R,17S)-3,4,6,12,16-pentahydroxy-17-[(1E)-3-hydroxy-3-methylbut-1-en-1-yl]-10,10-dimethyl-11,14-dioxapentacyclo[7.7.1.0^{2,7}.0^{12,17}.0^{13,15}]heptadec-6-en-5-one

> <JCHEM_LOGP>
-1.3201701319999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.606550431685436

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.434156800325956

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6535667244244339

> <JCHEM_POLAR_SURFACE_AREA>
160.21

> <JCHEM_REFRACTIVITY>
107.86500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R,4S,9S,12R,13S,15S,16R,17S)-3,4,6,12,16-pentahydroxy-17-[(1E)-3-hydroxy-3-methylbut-1-en-1-yl]-10,10-dimethyl-11,14-dioxapentacyclo[7.7.1.0^{2,7}.0^{12,17}.0^{13,15}]heptadec-6-en-5-one

> <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  O   UNK     0       1.890  -8.069   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.548  -7.662   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.592  -9.318   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.127  -5.990   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.400  -4.245   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.267  -2.501   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.425  -1.211   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0       1.729  -2.585   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0       0.888  -1.295   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.192  -2.669   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.346  -2.754   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.387  -1.533   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.042  -4.127   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.200  -5.417   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.332  -6.565   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.338  -5.333   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.034  -3.959   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0       1.875  -5.248   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0       2.571  -3.875   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0       2.870  -5.385   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0       3.964  -5.076   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.570  -6.632   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.450  -4.673   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.937  -4.271   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.845  -3.185   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.754  -2.099   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.831  -0.560   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.392  -0.012   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.962   1.525   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.215   1.123   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.333  -1.531   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.363  -7.046   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -3.645  -4.176   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.380  -7.480   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   34                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   19   26                                             
CONECT    7    6    8    9   28                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   33                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   32                                                  
CONECT   17   16   10   18   19                                             
CONECT   18   17                                                            
CONECT   19   17    6   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23   25                                                       
CONECT   25   24   23   26                                                  
CONECT   26   25    6   27   31                                             
CONECT   27   26   28                                                       
CONECT   28   27    7   29   30                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26                                                            
CONECT   32   16                                                            
CONECT   33   13                                                            
CONECT   34    2                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₀O₉

Average Mass

438.4730 Da

Monoisotopic Mass

438.18898 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC3=C(O)C(=O)[C@@H](O)[C@H](O)[C@@]3([H])[C@]3([H])[C@@H](O)[C@@H]4O[C@@H]4[C@](O)(OC1(C)C)[C@]23\C=C\C(C)(C)O

InChI Identifier

InChI=1S/C22H30O9/c1-19(2,28)5-6-21-9-7-8-10(13(24)16(27)15(26)12(8)23)11(21)14(25)17-18(30-17)22(21,29)31-20(9,3)4/h5-6,9-11,13-14,16-18,23-25,27-29H,7H2,1-4H3/b6-5+/t9-,10-,11-,13-,14-,16+,17+,18+,21-,22+/m1/s1

InChI Key

LETYXSDCNFLTFZ-UDOMRXSXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C3D6O, experimental)	yuezhouw1120@163.com	Not Available	Not Available	2023-04-20	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C3D6O, experimental)	yuezhouw1120@163.com	Not Available	Not Available	2023-04-20	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C3D6O, experimental)	yuezhouw1120@163.com	Not Available	Not Available	2023-04-20	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C3D6O, experimental)	yuezhouw1120@163.com	Not Available	Not Available	2023-04-20	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 151 MHz, C3D6O, experimental)	yuezhouw1120@163.com	Not Available	Not Available	2023-04-20	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 151 MHz, C3D6O, experimental)	yuezhouw1120@163.com	Not Available	Not Available	2023-04-20	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 151 MHz, CDCl3, experimental)	yuezhouw1120@163.com	Not Available	Not Available	2023-04-20	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, C3D6O, experimental)	yuezhouw1120@163.com	Not Available	Not Available	2023-04-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600.13 MHz, C3D6O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150.92 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150.92 MHz, C3D6O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150.92 MHz, C3D6O, 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

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 panepophenanthrin D (NP0331597)

MOL for NP0331597 (panepophenanthrin D)

3D MOL for NP0331597 (panepophenanthrin D)

3D SDF for NP0331597 (panepophenanthrin D)

3D-SDF for NP0331597 (panepophenanthrin D)

PDB for NP0331597 (panepophenanthrin D)

3D PDB for NP0331597 (panepophenanthrin D)

SMILES for NP0331597 (panepophenanthrin D)

INCHI for NP0331597 (panepophenanthrin D)

Structure for NP0331597 (panepophenanthrin D)

3D Structure for NP0331597 (panepophenanthrin D)