NP-MRD: Showing NP-Card for Paraconulone B (NP0332170)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2023-11-30 20:01:45 UTC

Updated at

2024-09-03 04:18:14 UTC

NP-MRD ID

NP0332170

Natural Product DOI

https://doi.org/10.57994/1330

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Paraconulone B

Description

Paraconulone B belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Paraconulone B was first documented in 2023 (PMID: 37159940). Based on a literature review very few articles have been published on Paraconulone B.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 11302320012D          

 40 45  0  0  1  0            999 V2000
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8971    1.7269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6005    3.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209    3.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565    2.6145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5635    2.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615    2.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0078    2.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3570   -0.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -1.4924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6119   -2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    0.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4123    0.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6586   -2.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  6  0  0  0
 10 15  1  6  0  0  0
 15 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  1  1  0  0  0
 25 30  1  1  0  0  0
 30 31  1  0  0  0  0
 32 25  1  0  0  0  0
 32 28  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 35 34  1  0  0  0  0
 35 23  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 21 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END


  Mrv2104 11302320012D          

 40 45  0  0  1  0            999 V2000
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8971    1.7269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6005    3.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209    3.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565    2.6145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5635    2.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615    2.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0078    2.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3570   -0.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -1.4924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6119   -2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    0.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4123    0.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6586   -2.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  6  0  0  0
 10 15  1  6  0  0  0
 15 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  1  1  0  0  0
 25 30  1  1  0  0  0
 30 31  1  0  0  0  0
 32 25  1  0  0  0  0
 32 28  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 35 34  1  0  0  0  0
 35 23  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 21 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332170

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@]12OC[C@@H](C)[C@]1(O)C[C@]1(C)[C@@H](C)C(=O)C(=CC1=C2)C1=CC2=C[C@]3(OC)OC[C@@H](C)[C@]3(O)C[C@]2(C)[C@H](C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H42O8/c1-17-13-39-31(37-7)11-21-9-23(25(33)19(3)27(21,5)15-29(17,31)35)24-10-22-12-32(38-8)30(36,18(2)14-40-32)16-28(22,6)20(4)26(24)34/h9-12,17-20,35-36H,13-16H2,1-8H3/t17-,18-,19-,20+,27-,28-,29-,30-,31+,32+/m1/s1

> <INCHI_KEY>
NTXIOFGTCQOPER-RBHLWKHKSA-N

> <FORMULA>
C32H42O8

> <MOLECULAR_WEIGHT>
554.68

> <EXACT_MASS>
554.287968312

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
61.724153094491136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,3aR,4aR,5R,9aS)-7-[(3R,3aR,4aR,5S,9aS)-3a-hydroxy-9a-methoxy-3,4a,5-trimethyl-6-oxo-2H,3H,3aH,4H,4aH,5H,6H,9aH-naphtho[2,3-b]furan-7-yl]-3a-hydroxy-9a-methoxy-3,4a,5-trimethyl-2H,3H,3aH,4H,4aH,5H,6H,9aH-naphtho[2,3-b]furan-6-one

> <JCHEM_LOGP>
3.448843049333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.910026429417389

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.307966438089426

> <JCHEM_PKA_STRONGEST_BASIC>
-3.758622797895549

> <JCHEM_POLAR_SURFACE_AREA>
111.52000000000001

> <JCHEM_REFRACTIVITY>
151.28280000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,3aR,4aR,5R,9aS)-7-[(3R,3aR,4aR,5S,9aS)-3a-hydroxy-9a-methoxy-3,4a,5-trimethyl-6-oxo-2H,3H,4H,5H-naphtho[2,3-b]furan-7-yl]-3a-hydroxy-9a-methoxy-3,4a,5-trimethyl-2H,3H,4H,5H-naphtho[2,3-b]furan-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 30-NOV-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-NOV-23         0                                  
HETATM    1  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.408   3.224   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.988   6.126   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.519   6.287   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.145   4.880   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.652   4.560   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.421   5.525   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.015   4.899   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.133  -0.294   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.038  -1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.133  -2.786   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.609  -4.251   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.829   0.762   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.236   1.388   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.829  -3.842   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7   18                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10   13                                             
CONECT    9    8                                                            
CONECT   10    8   11   15   17                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13                                                            
CONECT   15   10   16                                                       
CONECT   16   15                                                            
CONECT   17   10   18                                                       
CONECT   18   17    5   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19    2   21                                                  
CONECT   21   20   22   39                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   35                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30   32                                             
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   32                                                  
CONECT   29   28                                                            
CONECT   30   25   31                                                       
CONECT   31   30                                                            
CONECT   32   25   28   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   23   36   37                                             
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   21   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₂O₈

Average Mass

554.6800 Da

Monoisotopic Mass

554.28797 Da

IUPAC Name

(3R,3aR,4aR,5R,9aS)-7-[(3R,3aR,4aR,5S,9aS)-3a-hydroxy-9a-methoxy-3,4a,5-trimethyl-6-oxo-2H,3H,3aH,4H,4aH,5H,6H,9aH-naphtho[2,3-b]furan-7-yl]-3a-hydroxy-9a-methoxy-3,4a,5-trimethyl-2H,3H,3aH,4H,4aH,5H,6H,9aH-naphtho[2,3-b]furan-6-one

Traditional Name

(3R,3aR,4aR,5R,9aS)-7-[(3R,3aR,4aR,5S,9aS)-3a-hydroxy-9a-methoxy-3,4a,5-trimethyl-6-oxo-2H,3H,4H,5H-naphtho[2,3-b]furan-7-yl]-3a-hydroxy-9a-methoxy-3,4a,5-trimethyl-2H,3H,4H,5H-naphtho[2,3-b]furan-6-one

CAS Registry Number

Not Available

SMILES

CO[C@@]12OC[C@@H](C)[C@]1(O)C[C@]1(C)[C@@H](C)C(=O)C(=CC1=C2)C1=CC2=C[C@]3(OC)OC[C@@H](C)[C@]3(O)C[C@]2(C)[C@H](C)C1=O

InChI Identifier

InChI=1S/C32H42O8/c1-17-13-39-31(37-7)11-21-9-23(25(33)19(3)27(21,5)15-29(17,31)35)24-10-22-12-32(38-8)30(36,18(2)14-40-32)16-28(22,6)20(4)26(24)34/h9-12,17-20,35-36H,13-16H2,1-8H3/t17-,18-,19-,20+,27-,28-,29-,30-,31+,32+/m1/s1

InChI Key

NTXIOFGTCQOPER-RBHLWKHKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	dongdong.wang@nih.gov	NCI-Frederick	Dong Wang	2024-05-11	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	dongdong.wang@nih.gov	NCI-Frederick	Dong Wang	2024-05-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	dongdong.wang@nih.gov	NCI-Frederick	Dong Wang	2024-05-11	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	dongdong.wang@nih.gov	NCI-Frederick	Dong Wang	2024-05-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	dongdong.wang@nih.gov	NCI-Frederick	Dong Wang	2024-05-11	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	dongdong.wang@nih.gov	NCI-Frederick	Dong Wang	2024-05-11	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
sporulosum		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
Naphthofuran
Ketal
Cyclohexenone
Alpha-branched alpha,beta-unsaturated-ketone
Monosaccharide
Alpha,beta-unsaturated ketone
Tetrahydrofuran
Tertiary alcohol
Enone
Acryloyl-group
Cyclic ketone
Ketone
Oxacycle
Organoheterocyclic compound
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	3.45	ChemAxon
pKa (Strongest Acidic)	12.31	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	111.52 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	151.28 m³·mol⁻¹	ChemAxon
Polarizability	61.72 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

Sun B, Wang D, Ren J, Wang C, Yan P, Gustafson KR, Jiang W: Paraconulones A-G: Eremophilane Sesquiterpenoids from the Marine-Derived Fungus Paraconiothyrium sporulosum DL-16. J Nat Prod. 2023 May 26;86(5):1360-1369. doi: 10.1021/acs.jnatprod.3c00221. Epub 2023 May 9. [PubMed:37159940 ]

Showing NP-Card for Paraconulone B (NP0332170)

MOL for NP0332170 (Paraconulone B)

3D MOL for NP0332170 (Paraconulone B)

3D SDF for NP0332170 (Paraconulone B)

3D-SDF for NP0332170 (Paraconulone B)

PDB for NP0332170 (Paraconulone B)

3D PDB for NP0332170 (Paraconulone B)

SMILES for NP0332170 (Paraconulone B)

INCHI for NP0332170 (Paraconulone B)

Structure for NP0332170 (Paraconulone B)

3D Structure for NP0332170 (Paraconulone B)