NP-MRD: Showing NP-Card for Verruculosin C (NP0333733)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-08-19 22:45:12 UTC

Updated at

2026-02-05 08:16:44 UTC

NP-MRD ID

NP0333733

Natural Product DOI

https://doi.org/10.57994/3212

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Verruculosin C

Description

Verruculosin C belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Verruculosin C was first documented in 2024 (PMID: 39252426). Based on a literature review very few articles have been published on Verruculosin C.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05042301182D          

 41 48  0  0  1  0            999 V2000
   10.3428    1.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5794    1.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4685    0.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7051    0.2383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9417   -0.0744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5942   -0.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8308   -0.8919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2714   -1.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2204   -1.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1783   -0.3871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9269    1.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0377    2.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8012    3.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3852    3.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6218    2.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9692    3.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5109    2.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1634    1.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0526    0.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2891    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6366    0.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7538    1.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9711    2.1781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8113    1.4552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9949    1.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315    2.9610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1188    2.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5486    1.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8774    0.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7595    0.7382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9908   -0.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4415   -0.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289   -0.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0930   -1.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252    0.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4952    0.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9602   -0.1977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1982    1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296    1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4486    2.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8533    3.1245    0.0000 O   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
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  6  0  0  0
  7 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  2  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  1  0  0  0
 23 26  1  1  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 30 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 21  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 35  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 28 39  1  0  0  0  0
 39 40  1  0  0  0  0
 27 41  2  0  0  0  0
M  END


  Mrv2104 05042301182D          

 41 48  0  0  1  0            999 V2000
   10.3428    1.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5794    1.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4685    0.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7051    0.2383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9417   -0.0744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5942   -0.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8308   -0.8919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2714   -1.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2204   -1.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1783   -0.3871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9269    1.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0377    2.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8012    3.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3852    3.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6218    2.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9692    3.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5109    2.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1634    1.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0526    0.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2891    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6366    0.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7538    1.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9711    2.1781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8113    1.4552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9949    1.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315    2.9610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1188    2.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5486    1.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8774    0.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7595    0.7382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9908   -0.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4415   -0.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289   -0.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0930   -1.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252    0.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4952    0.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9602   -0.1977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1982    1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296    1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4486    2.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8533    3.1245    0.0000 O   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
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  6  0  0  0
  7 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  2  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  1  0  0  0
 23 26  1  1  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 30 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 21  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 35  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 28 39  1  0  0  0  0
 39 40  1  0  0  0  0
 27 41  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0333733

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12[C@H](O)[C@]3(COC(=O)C4=C(O)C=C(C)C(C1=O)=C34)C1=C2C2=C3C(=C(O)C=C2C)C(=O)O[C@]2([H])C[C@@](C)(O)OC1=C32

> <INCHI_IDENTIFIER>
InChI=1S/C29H22O10/c1-8-4-10(30)15-18-13(8)19-20-23(32)14-9(2)5-11(31)16-21(14)29(25(20)33,7-37-26(16)34)22(19)24-17(18)12(38-27(15)35)6-28(3,36)39-24/h4-5,12,20,25,30-31,33,36H,6-7H2,1-3H3/t12-,20+,25+,28+,29+/m1/s1

> <INCHI_KEY>
KJZSFJYQMZNVHS-QKCKLGNISA-N

> <FORMULA>
C29H22O10

> <MOLECULAR_WEIGHT>
530.485

> <EXACT_MASS>
530.121296908

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
50.88048363772893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,13R,22R,24S,28S)-8,18,24,28-tetrahydroxy-10,16,24-trimethyl-5,21,25-trioxaoctacyclo[13.10.2.1^{3,7}.1^{3,13}.0^{2,14}.0^{19,27}.0^{22,26}.0^{11,29}]nonacosa-1(26),2(14),7,9,11(29),15(27),16,18-octaene-6,12,20-trione

> <JCHEM_LOGP>
3.820524484666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.598407270716956

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.004369741304876

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3686962504061184

> <JCHEM_POLAR_SURFACE_AREA>
159.82

> <JCHEM_REFRACTIVITY>
145.19369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,13R,22R,24S,28S)-8,18,24,28-tetrahydroxy-10,16,24-trimethyl-5,21,25-trioxaoctacyclo[13.10.2.1^{3,7}.1^{3,13}.0^{2,14}.0^{19,27}.0^{22,26}.0^{11,29}]nonacosa-1(26),2(14),7,9,11(29),15(27),16,18-octaene-6,12,20-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-23         0                                  
HETATM    1  O   UNK     0      19.307   3.138   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      17.882   2.555   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      17.675   1.029   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      16.250   0.445   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0      14.824  -0.139   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0      16.043  -1.081   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.617  -1.665   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      15.440  -2.967   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      13.478  -2.701   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      13.399  -0.723   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      16.663   3.497   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.870   5.023   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      18.296   5.607   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      15.652   5.965   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.227   5.381   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.009   6.324   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.020   3.855   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.238   2.913   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.031   1.387   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.606   0.803   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.388   1.746   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.607   3.359   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.146   4.066   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.848   2.716   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.324   2.939   0.000  0.00  0.00           O+0
HETATM   26  H   UNK     0      11.632   5.527   0.000  0.00  0.00           H+0
HETATM   27  C   UNK     0       9.555   4.374   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.491   3.170   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.105   1.662   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.751   1.378   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.183  -0.155   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.157  -1.309   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.641  -0.983   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.640  -2.154   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.074   0.483   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.524   0.803   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.526  -0.369   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.970   2.261   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.962   3.447   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.437   4.895   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.059   5.832   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6   19                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   20                                                       
CONECT   11    2   12   18                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   11   19                                                  
CONECT   19   18    4   20                                                  
CONECT   20   19   10   21                                                  
CONECT   21   20   22   30                                                  
CONECT   22   21   17   23                                                  
CONECT   23   22   24   26   27                                             
CONECT   24   23   25   30                                                  
CONECT   25   24                                                            
CONECT   26   23                                                            
CONECT   27   23   28   41                                                  
CONECT   28   27   29   39                                                  
CONECT   29   28   30   35                                                  
CONECT   30   29   24   21   31                                             
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   29   33   36                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   28   40                                                  
CONECT   40   39                                                            
CONECT   41   27                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₂₂O₁₀

Average Mass

530.4850 Da

Monoisotopic Mass

530.12130 Da

IUPAC Name

(3S,13R,22R,24S,28S)-8,18,24,28-tetrahydroxy-10,16,24-trimethyl-5,21,25-trioxaoctacyclo[13.10.2.1^{3,7}.1^{3,13}.0^{2,14}.0^{19,27}.0^{22,26}.0^{11,29}]nonacosa-1(26),2(14),7,9,11(29),15(27),16,18-octaene-6,12,20-trione

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]12[C@H](O)[C@]3(COC(=O)C4=C(O)C=C(C)C(C1=O)=C34)C1=C2C2=C3C(=C(O)C=C2C)C(=O)O[C@]2([H])C[C@@](C)(O)OC1=C32

InChI Identifier

InChI=1S/C29H22O10/c1-8-4-10(30)15-18-13(8)19-20-23(32)14-9(2)5-11(31)16-21(14)29(25(20)33,7-37-26(16)34)22(19)24-17(18)12(38-27(15)35)6-28(3,36)39-24/h4-5,12,20,25,30-31,33,36H,6-7H2,1-3H3/t12-,20+,25+,28+,29+/m1/s1

InChI Key

KJZSFJYQMZNVHS-QKCKLGNISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CDCl3, experimental)	[email protected]	UNIVERSIDAD NACIONAL AUTÓNOMA DE MÉXICO	JOSÉ RIVERA CHÁVEZ	2024-08-19	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, CDCl3, experimental)	[email protected]	UNIVERSIDAD NACIONAL AUTÓNOMA DE MÉXICO	JOSÉ RIVERA CHÁVEZ	2024-08-19	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CDCl3, experimental)	[email protected]	UNIVERSIDAD NACIONAL AUTÓNOMA DE MÉXICO	JOSÉ RIVERA CHÁVEZ	2024-08-19	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, CDCl3, experimental)	[email protected]	UNIVERSIDAD NACIONAL AUTÓNOMA DE MÉXICO	JOSÉ RIVERA CHÁVEZ	2024-08-19	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl3, experimental)	[email protected]	UNIVERSIDAD NACIONAL AUTÓNOMA DE MÉXICO	JOSÉ RIVERA CHÁVEZ	2024-08-19	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 700.0, Chloroform-d, simulated)	[email protected]	Not Available	Not Available	2026-02-05	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175.0, Chloroform-d, simulated)	[email protected]	Not Available	Not Available	2026-02-05	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Talaromyces sp		Not Available
Talaromyces sp		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpenoid
Diterpene lactone
Dibenzocycloheptene
Naphthopyran
Fatty alcohol ester
2-naphthol
2-benzopyran
1-benzopyran
Tetralin
Naphthalene
Isochromane
Benzopyran
Chromane
Indane
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
B'-hydroxy-alpha,beta-unsaturated-ketone
Delta_valerolactone
Fatty acid ester
Delta valerolactone
Fatty acyl
Alpha-branched alpha,beta-unsaturated-ketone
Benzenoid
Pyran
Oxane
Hemiketal
Dicarboxylic acid or derivatives
Beta-hydroxy ketone
Vinylogous acid
Alpha,beta-unsaturated ketone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Enone
Acryloyl-group
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	3.82	ChemAxon
pKa (Strongest Acidic)	8	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	159.82 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	145.19 m³·mol⁻¹	ChemAxon
Polarizability	50.88 Å³	ChemAxon
Number of Rings	8	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

Showing NP-Card for Verruculosin C (NP0333733)

MOL for NP0333733 (Verruculosin C)

3D MOL for NP0333733 (Verruculosin C)

3D SDF for NP0333733 (Verruculosin C)

3D-SDF for NP0333733 (Verruculosin C)

PDB for NP0333733 (Verruculosin C)

3D PDB for NP0333733 (Verruculosin C)

SMILES for NP0333733 (Verruculosin C)

INCHI for NP0333733 (Verruculosin C)

Structure for NP0333733 (Verruculosin C)

3D Structure for NP0333733 (Verruculosin C)