NP-MRD: Showing NP-Card for panepophenanthrin C (NP0331599)

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Record Information

Version

2.0

Created at

2023-04-20 16:18:44 UTC

Updated at

2024-09-03 04:16:13 UTC

NP-MRD ID

NP0331599

Natural Product DOI

https://doi.org/10.57994/0579

Secondary Accession Numbers

None

Natural Product Identification

Common Name

panepophenanthrin C

Description

Panepophenanthrin C belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. panepophenanthrin C was first documented in 2023 (PMID: 37249258). Based on a literature review very few articles have been published on panepophenanthrin C.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304202318182D          

 37 42  0  0  1  0            999 V2000
    4.6337    2.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8870    1.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9094    1.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    1.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    0.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713   -0.9541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2364   -1.6939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6457   -2.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1905   -2.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252   -3.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154   -1.8859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549   -1.0728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1813   -1.2693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439   -0.4251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0329    0.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493    0.3413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6657    0.4600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3722    1.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3294   -0.2680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6870    0.4755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6945   -1.0078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0597   -1.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178   -1.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1526   -0.3217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9759   -0.3753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6107    0.3645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4340    0.3108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2573    0.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7991   -0.4290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3410   -1.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9296   -1.7357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0046    1.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8938    2.7870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6113    3.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6175    4.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351    4.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3413    5.2512    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  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
  6 12  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  6  0  0  0
  7 21  1  1  0  0  0
  7 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 29 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 32  1  1  0  0  0
  2 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END


  Mrv1652304202318182D          

 37 42  0  0  1  0            999 V2000
    4.6337    2.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8870    1.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9094    1.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    1.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    0.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713   -0.9541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2364   -1.6939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6457   -2.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1905   -2.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252   -3.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154   -1.8859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549   -1.0728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1813   -1.2693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439   -0.4251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0329    0.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493    0.3413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6657    0.4600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3722    1.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3294   -0.2680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6870    0.4755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6945   -1.0078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0597   -1.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178   -1.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1526   -0.3217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9759   -0.3753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6107    0.3645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4340    0.3108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2573    0.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7991   -0.4290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3410   -1.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9296   -1.7357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0046    1.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8938    2.7870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6113    3.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6175    4.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351    4.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3413    5.2512    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  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
  6 12  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  6  0  0  0
  7 21  1  1  0  0  0
  7 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 29 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 32  1  1  0  0  0
  2 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331599

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C=C3C(=O)[C@H]4O[C@H]4[C@H](O)[C@@]3([H])[C@]3([H])[C@@H](O)[C@@H]4O[C@@H]4[C@](O)(OC1(C)C)[C@]23C=CC(C)(C)OCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O8/c1-6-7-10-31-23(2,3)8-9-25-13-11-12-14(17(28)20-19(32-20)16(12)27)15(25)18(29)21-22(33-21)26(25,30)34-24(13,4)5/h8-9,11,13-15,17-22,28-30H,6-7,10H2,1-5H3/b9-8+/t13-,14-,15-,17-,18-,19-,20+,21+,22+,25-,26+/m1/s1

> <INCHI_KEY>
YKVBGTVNPHOHKD-KMKHQBMHSA-N

> <FORMULA>
C26H36O8

> <MOLECULAR_WEIGHT>
476.566

> <EXACT_MASS>
476.241018119

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
49.78160331243227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,3R,4S,6S,10S,13R,14S,16S,17R,18S)-18-[(1E)-3-butoxy-3-methylbut-1-en-1-yl]-3,13,17-trihydroxy-11,11-dimethyl-5,12,15-trioxahexacyclo[8.7.1.0^{2,8}.0^{4,6}.0^{13,18}.0^{14,16}]octadec-8-en-7-one

> <JCHEM_LOGP>
1.4045022506666656

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.480459035607065

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.595015669902343

> <JCHEM_PKA_STRONGEST_BASIC>
-3.324793485651001

> <JCHEM_POLAR_SURFACE_AREA>
121.28

> <JCHEM_REFRACTIVITY>
122.4489

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R,4S,6S,10S,13R,14S,16S,17R,18S)-18-[(1E)-3-butoxy-3-methylbut-1-en-1-yl]-3,13,17-trihydroxy-11,11-dimethyl-5,12,15-trioxahexacyclo[8.7.1.0^{2,8}.0^{4,6}.0^{13,18}.0^{14,16}]octadec-8-en-7-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  C   UNK     0       8.650   4.387   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.256   3.518   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.431   3.309   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.879   1.904   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.483   0.120   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.226  -1.781   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.908  -3.162   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.805  -4.237   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.822  -5.507   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.020  -5.671   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.442  -3.520   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.702  -2.003   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.072  -2.369   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.749  -0.793   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.795   0.416   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.319   0.637   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.843   0.859   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.295   2.426   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.082  -0.500   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0       8.749   0.888   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0       8.763  -1.881   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0       9.445  -3.262   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.300  -1.981   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.618  -0.600   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0      11.155  -0.701   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0      10.473   0.680   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.010   0.580   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.547   0.480   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      12.692  -0.801   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.837  -2.082   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.935  -3.240   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      11.209   2.133   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       7.268   5.202   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.608   5.962   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.619   7.502   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.959   8.262   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.970   9.802   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   33                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   12   19                                             
CONECT    7    6    8   21   22                                             
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13    6   14                                             
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14   16                                                       
CONECT   16   15   14   17                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17    6   20   24                                             
CONECT   20   19                                                            
CONECT   21    7                                                            
CONECT   22    7   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   19   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27   32                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   29                                                       
CONECT   29   28   27   30                                                  
CONECT   30   29   23   31                                                  
CONECT   31   30                                                            
CONECT   32   26                                                            
CONECT   33    2   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₆O₈

Average Mass

476.5660 Da

Monoisotopic Mass

476.24102 Da

IUPAC Name

(1S,2S,3R,4S,6S,10S,13R,14S,16S,17R,18S)-18-[(1E)-3-butoxy-3-methylbut-1-en-1-yl]-3,13,17-trihydroxy-11,11-dimethyl-5,12,15-trioxahexacyclo[8.7.1.0^{2,8}.0^{4,6}.0^{13,18}.0^{14,16}]octadec-8-en-7-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]12C=C3C(=O)[C@H]4O[C@H]4[C@H](O)[C@@]3([H])[C@]3([H])[C@@H](O)[C@@H]4O[C@@H]4[C@](O)(OC1(C)C)[C@]23C=CC(C)(C)OCCCC

InChI Identifier

InChI=1S/C26H36O8/c1-6-7-10-31-23(2,3)8-9-25-13-11-12-14(17(28)20-19(32-20)16(12)27)15(25)18(29)21-22(33-21)26(25,30)34-24(13,4)5/h8-9,11,13-15,17-22,28-30H,6-7,10H2,1-5H3/b9-8+/t13-,14-,15-,17-,18-,19-,20+,21+,22+,25-,26+/m1/s1

InChI Key

YKVBGTVNPHOHKD-KMKHQBMHSA-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
Panus rudis		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Naphthofuran
Oxepane
Alpha-branched alpha,beta-unsaturated-ketone
Monosaccharide
Hemiketal
Alpha,beta-unsaturated ketone
Tetrahydrofuran
Enone
Cyclic alcohol
Acryloyl-group
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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	1.4	ChemAxon
pKa (Strongest Acidic)	10.6	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.28 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	122.45 m³·mol⁻¹	ChemAxon
Polarizability	49.78 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

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 ]
DOI: 10.1021/acs.orglett.3c01038

Showing NP-Card for panepophenanthrin C (NP0331599)

MOL for NP0331599 (panepophenanthrin C)

3D MOL for NP0331599 (panepophenanthrin C)

3D SDF for NP0331599 (panepophenanthrin C)

3D-SDF for NP0331599 (panepophenanthrin C)

PDB for NP0331599 (panepophenanthrin C)

3D PDB for NP0331599 (panepophenanthrin C)

SMILES for NP0331599 (panepophenanthrin C)

INCHI for NP0331599 (panepophenanthrin C)

Structure for NP0331599 (panepophenanthrin C)

3D Structure for NP0331599 (panepophenanthrin C)