NP-MRD: Showing NP-Card for pyrenochone E (NP0332393)

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Record Information

Version

2.0

Created at

2024-01-22 04:00:58 UTC

Updated at

2024-09-03 04:19:03 UTC

NP-MRD ID

NP0332393

Natural Product DOI

https://doi.org/10.57994/1612

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pyrenochone E

Description

Pyrenochone E belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review very few articles have been published on pyrenochone E.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01222404012D          

 40 44  0  0  0  0            999 V2000
   -3.2579   -5.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0889   -4.9410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3051   -4.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902   -5.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1361   -3.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3523   -3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374   -4.1687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1833   -2.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995   -2.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163   -2.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051   -3.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -4.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8257   -3.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5805   -3.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693   -4.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240   -5.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0899   -4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011   -3.8096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8447   -4.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034   -5.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487   -4.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276   -2.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897   -1.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -0.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932   -1.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760   -0.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2312   -1.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7484   -2.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863   -3.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2305   -1.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8454   -1.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6764   -0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6292   -1.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3450   -1.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338   -0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563   -1.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638   -1.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6184   -2.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7982   -2.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0506   -3.0465    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 12 21  1  0  0  0  0
 10 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
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  1  0  0  0  0
  9 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
  8 39  1  0  0  0  0
 33 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END


  Mrv2104 01222404012D          

 40 44  0  0  0  0            999 V2000
   -3.2579   -5.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0889   -4.9410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3051   -4.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902   -5.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1361   -3.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3523   -3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374   -4.1687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1833   -2.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995   -2.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163   -2.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051   -3.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -4.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8257   -3.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5805   -3.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693   -4.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240   -5.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0899   -4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011   -3.8096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8447   -4.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034   -5.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487   -4.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276   -2.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897   -1.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -0.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932   -1.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760   -0.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2312   -1.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7484   -2.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863   -3.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2305   -1.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8454   -1.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6764   -0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6292   -1.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3450   -1.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338   -0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563   -1.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638   -1.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6184   -2.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7982   -2.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0506   -3.0465    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 12 21  1  0  0  0  0
 10 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
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  1  0  0  0  0
  9 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
  8 39  1  0  0  0  0
 33 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332393

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC(=O)C1C2C(OC3=CC=C(CC(N)=O)C=C3)C3C(CC(C)CC3C)C2C(C)=C2C(C)C(C)=CC12C

> <INCHI_IDENTIFIER>
InChI=1/C34H45NO5/c1-17-12-18(2)28-24(13-17)29-21(5)31-20(4)19(3)16-34(31,6)32(25(36)15-27(38)39-7)30(29)33(28)40-23-10-8-22(9-11-23)14-26(35)37/h8-11,16-18,20,24,28-30,32-33H,12-15H2,1-7H3,(H2,35,37)

> <INCHI_KEY>
IGAPLVZHPJQONP-UHFFFAOYNA-N

> <FORMULA>
C34H45NO5

> <MOLECULAR_WEIGHT>
547.736

> <EXACT_MASS>
547.329773553

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
61.829657586162746

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-{9-[4-(carbamoylmethyl)phenoxy]-2,3,4,6,8,10a-hexamethyl-3H,4aH,4bH,5H,6H,7H,8H,8aH,9H,9aH,10H,10aH-cyclopenta[b]fluoren-10-yl}-3-oxopropanoate

> <JCHEM_LOGP>
5.181588099999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.695164367171058

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.91951542958927

> <JCHEM_PKA_STRONGEST_BASIC>
-2.666991078866657

> <JCHEM_POLAR_SURFACE_AREA>
95.69

> <JCHEM_REFRACTIVITY>
156.35590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-{9-[4-(carbamoylmethyl)phenoxy]-2,3,4,6,8,10a-hexamethyl-3H,4aH,4bH,5H,6H,7H,8H,8aH,9H,9aH,10H-cyclopenta[b]fluoren-10-yl}-3-oxopropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-JAN-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JAN-24         0                                  
HETATM    1  C   UNK     0      -6.081 -10.731   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.766  -9.223   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.303  -8.743   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.155  -9.770   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.987  -7.235   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.524  -6.755   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.377  -7.782   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.209  -5.247   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.746  -4.767   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.590  -5.533   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.756  -7.064   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.165  -7.686   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.408  -6.777   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.817  -7.398   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.983  -8.929   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.392  -9.551   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.635  -8.642   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       7.469  -7.111   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0       9.043  -9.264   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.740  -9.839   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.331  -9.217   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.732  -4.499   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.101  -3.094   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.002  -1.845   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.534  -2.001   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.435  -0.752   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.165  -3.406   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.264  -4.655   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.894  -6.060   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.430  -3.260   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.578  -2.233   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.263  -0.725   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.041  -2.713   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.377  -1.947   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.543  -0.416   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.518  -2.982   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.026  -2.666   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.888  -4.386   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.357  -4.221   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.828  -5.687   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   39                                                  
CONECT    9    8   10   30                                                  
CONECT   10    9   11   22                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15   21                                                       
CONECT   21   20   12                                                       
CONECT   22   10   23   28                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   22   29                                                  
CONECT   29   28                                                            
CONECT   30   23    9   31                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   39                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38    8   33   40                                             
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₅NO₅

Average Mass

547.7360 Da

Monoisotopic Mass

547.32977 Da

IUPAC Name

methyl 3-{9-[4-(carbamoylmethyl)phenoxy]-2,3,4,6,8,10a-hexamethyl-3H,4aH,4bH,5H,6H,7H,8H,8aH,9H,9aH,10H,10aH-cyclopenta[b]fluoren-10-yl}-3-oxopropanoate

Traditional Name

methyl 3-{9-[4-(carbamoylmethyl)phenoxy]-2,3,4,6,8,10a-hexamethyl-3H,4aH,4bH,5H,6H,7H,8H,8aH,9H,9aH,10H-cyclopenta[b]fluoren-10-yl}-3-oxopropanoate

CAS Registry Number

Not Available

SMILES

COC(=O)CC(=O)C1C2C(OC3=CC=C(CC(N)=O)C=C3)C3C(CC(C)CC3C)C2C(C)=C2C(C)C(C)=CC12C

InChI Identifier

InChI=1/C34H45NO5/c1-17-12-18(2)28-24(13-17)29-21(5)31-20(4)19(3)16-34(31,6)32(25(36)15-27(38)39-7)30(29)33(28)40-23-10-8-22(9-11-23)14-26(35)37/h8-11,16-18,20,24,28-30,32-33H,12-15H2,1-7H3,(H2,35,37)

InChI Key

IGAPLVZHPJQONP-UHFFFAOYNA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 176 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	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
sp.		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Phenylacetamide
Phenoxy compound
Phenol ether
Fatty acid methyl ester
Fatty acid ester
Beta-keto acid
Alkyl aryl ether
Fatty acyl
Benzenoid
Keto acid
Fatty amide
Monocyclic benzene moiety
Methyl ester
Ketone
Carboxylic acid ester
Carboxamide group
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	5.18	ChemAxon
pKa (Strongest Acidic)	10.92	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	95.69 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	156.36 m³·mol⁻¹	ChemAxon
Polarizability	61.83 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

Showing NP-Card for pyrenochone E (NP0332393)

MOL for NP0332393 (pyrenochone E)

3D MOL for NP0332393 (pyrenochone E)

3D SDF for NP0332393 (pyrenochone E)

3D-SDF for NP0332393 (pyrenochone E)

PDB for NP0332393 (pyrenochone E)

3D PDB for NP0332393 (pyrenochone E)

SMILES for NP0332393 (pyrenochone E)

INCHI for NP0332393 (pyrenochone E)

Structure for NP0332393 (pyrenochone E)

3D Structure for NP0332393 (pyrenochone E)