Np mrd loader

Showing NP-Card for Pectenotoxin 2 (NP0337212)

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Record Information
Version2.0
Created at2024-09-11 09:50:58 UTC
Updated at2024-09-11 09:50:58 UTC
NP-MRD IDNP0337212
Secondary Accession NumbersNone
Natural Product Identification
Common NamePectenotoxin 2
DescriptionPectenotoxin 2 belongs to the class of organic compounds known as pectenotoxins and derivatives. These are a group of poly-ether-lactone toxins. Pectenotoxin 2 was first documented in 2023 (PMID: 38066384). Based on a literature review very few articles have been published on Pectenotoxin 2.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337212 (Pectenotoxin 2)


  Mrv2104 05262312232D          

 61 69  0  0  0  0            999 V2000
   -0.6895    1.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895    0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7363    0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7363    1.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240    1.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3192    0.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533    1.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242    1.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074    1.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7684    0.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4833    1.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1982    0.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482    1.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2225    0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9375    0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0337212 (Pectenotoxin 2)

Download
3D SDF for NP0337212 (Pectenotoxin 2)

  Mrv2104 05262312232D          

 61 69  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0337212

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCOC(O)(C2CC3OC(=O)C(C)C4CCCC5(CCC(O5)C(O)C5(C)CC(=O)C(O5)C5CC6(C)CCC(O6)(O5)C5CCC(C)(CC(C)\C=C(/C)\C=C\C3O2)O5)O4)C1O

> <INCHI_IDENTIFIER>
InChI=1/C47H70O14/c1-26-10-11-32-34(22-37(54-32)47(52)39(49)28(3)14-20-53-47)55-41(51)29(4)31-9-8-15-45(56-31)17-12-33(57-45)40(50)44(7)24-30(48)38(60-44)35-25-43(6)18-19-46(58-35,61-43)36-13-16-42(5,59-36)23-27(2)21-26/h10-11,21,27-29,31-40,49-50,52H,8-9,12-20,22-25H2,1-7H3/b11-10+,26-21+

> <INCHI_KEY>
PTKFEDGHUVZLPL-UGXWGHHONA-N

> <FORMULA>
C47H70O14

> <MOLECULAR_WEIGHT>
859.063

> <EXACT_MASS>
858.476556934

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
92.60742851338253

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8E,10E)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29,35-hexamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1^{1,35}.1^{2,5}.1^{20,24}.1^{24,27}.1^{29,32}.0^{12,16}]tritetraconta-8,10-diene-18,31-dione

> <JCHEM_LOGP>
5.402498722666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.973093967875952

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.218250769621438

> <JCHEM_PKA_STRONGEST_BASIC>
-3.654784559191374

> <JCHEM_POLAR_SURFACE_AREA>
177.89999999999998

> <JCHEM_REFRACTIVITY>
221.09180000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(8E,10E)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29,35-hexamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1^{1,35}.1^{2,5}.1^{20,24}.1^{24,27}.1^{29,32}.0^{12,16}]tritetraconta-8,10-diene-18,31-dione

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0337212 (Pectenotoxin 2)
Download
PDB for NP0337212 (Pectenotoxin 2)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -1.287   2.262   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.287   0.722   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.045  -0.047   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.374   0.722   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.374   2.262   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.045   3.030   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.463   1.174   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.833   1.872   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.592   3.392   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.067   3.630   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.168   1.102   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.502   1.872   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.837   1.102   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.979   2.134   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.347   3.541   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.810   3.376   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.749   0.799   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.414   0.029   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      11.083   0.029   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.128  -3.281   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.668  -3.281   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.143  -1.818   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.895  -0.915   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.648  -1.818   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.231  -2.907   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.575  -3.112   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.345  -2.183   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.080  -3.068   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.522  -4.547   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.062  -4.577   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.748  -2.301   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.416  -3.068   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.084  -2.301   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.248  -3.068   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.580  -2.301   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.912  -3.068   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.243  -2.301   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.992  -4.156   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.416  -4.608   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.248  -4.608   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.641  -0.812   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.181  -0.730   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.738  -2.183   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.545  -3.145   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.622   3.030   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.956   2.262   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.622   4.572   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -5.291   3.030   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -3.956   0.722   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       5.168  -0.438   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       9.128   4.875   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -8.227  -2.563   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -9.561  -1.793   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -10.896  -2.563   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -10.896  -4.105   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -9.561  -4.875   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -8.227  -4.105   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -9.561  -0.253   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -8.227  -1.023   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0     -12.231  -1.793   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       5.414   2.960   0.000  0.00  0.00           C+0
CONECT    1    2    6   45                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   10                                             
CONECT    6    1    5                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    5    9                                                       
CONECT   11    8   12   50                                                  
CONECT   12   11   13   16   61                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16   51                                                  
CONECT   16   12   15                                                       
CONECT   17   14   18   19                                                  
CONECT   18   17   24                                                       
CONECT   19   17   22                                                       
CONECT   20   21   24                                                       
CONECT   21   20   22                                                       
CONECT   22   19   21   23   25                                             
CONECT   23   22   24                                                       
CONECT   24   18   20   23   26                                             
CONECT   25   22                                                            
CONECT   26   24   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   31   38                                             
CONECT   29   28   30                                                       
CONECT   30   26   29                                                       
CONECT   31   28   32                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   41   44                                                  
CONECT   38   28                                                            
CONECT   39   32                                                            
CONECT   40   34                                                            
CONECT   41   37   42   49                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   52                                                  
CONECT   44   37   43                                                       
CONECT   45    1   46   47                                                  
CONECT   46   45   48   49                                                  
CONECT   47   45                                                            
CONECT   48   46                                                            
CONECT   49   41   46                                                       
CONECT   50   11                                                            
CONECT   51   15                                                            
CONECT   52   43   53   57   59                                             
CONECT   53   52   54   58                                                  
CONECT   54   53   55   60                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   52   56                                                       
CONECT   58   53                                                            
CONECT   59   52                                                            
CONECT   60   54                                                            
CONECT   61   12                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  138    0
END

Download
3D PDB for NP0337212 (Pectenotoxin 2)
Download
SMILES for NP0337212 (Pectenotoxin 2)
CC1CCOC(O)(C2CC3OC(=O)C(C)C4CCCC5(CCC(O5)C(O)C5(C)CC(=O)C(O5)C5CC6(C)CCC(O6)(O5)C5CCC(C)(CC(C)\C=C(/C)\C=C\C3O2)O5)O4)C1O
Download
INCHI for NP0337212 (Pectenotoxin 2)
InChI=1/C47H70O14/c1-26-10-11-32-34(22-37(54-32)47(52)39(49)28(3)14-20-53-47)55-41(51)29(4)31-9-8-15-45(56-31)17-12-33(57-45)40(50)44(7)24-30(48)38(60-44)35-25-43(6)18-19-46(58-35,61-43)36-13-16-42(5,59-36)23-27(2)21-26/h10-11,21,27-29,31-40,49-50,52H,8-9,12-20,22-25H2,1-7H3/b11-10+,26-21+
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC47H70O14
Average Mass859.0630 Da
Monoisotopic Mass858.47656 Da
IUPAC Name(8E,10E)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29,35-hexamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1^{1,35}.1^{2,5}.1^{20,24}.1^{24,27}.1^{29,32}.0^{12,16}]tritetraconta-8,10-diene-18,31-dione
Traditional Name(8E,10E)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29,35-hexamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1^{1,35}.1^{2,5}.1^{20,24}.1^{24,27}.1^{29,32}.0^{12,16}]tritetraconta-8,10-diene-18,31-dione
CAS Registry NumberNot Available
SMILES
CC1CCOC(O)(C2CC3OC(=O)C(C)C4CCCC5(CCC(O5)C(O)C5(C)CC(=O)C(O5)C5CC6(C)CCC(O6)(O5)C5CCC(C)(CC(C)\C=C(/C)\C=C\C3O2)O5)O4)C1O
InChI Identifier
InChI=1/C47H70O14/c1-26-10-11-32-34(22-37(54-32)47(52)39(49)28(3)14-20-53-47)55-41(51)29(4)31-9-8-15-45(56-31)17-12-33(57-45)40(50)44(7)24-30(48)38(60-44)35-25-43(6)18-19-46(58-35,61-43)36-13-16-42(5,59-36)23-27(2)21-26/h10-11,21,27-29,31-40,49-50,52H,8-9,12-20,22-25H2,1-7H3/b11-10+,26-21+
InChI KeyPTKFEDGHUVZLPL-UGXWGHHONA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as pectenotoxins and derivatives. These are a group of poly-ether-lactone toxins.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassMacrolides and analogues  
Sub ClassPectenotoxins and derivatives  
Direct ParentPectenotoxins and derivatives  
Alternative Parents
Substituents
  • Pectenotoxin fragment
    • 

  • Ketal
    • 

  • Oxepane
    • 

  • Meta-dioxane
    • 

  • 3-furanone
    • 

  • Oxane
    • 

  • Tetrahydrofuran
    • 

  • Carboxylic acid ester
    • 

  • Hemiacetal
    • 

  • Ketone
    • 

  • Lactone
    • 

  • Secondary alcohol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Acetal
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Alcohol
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.4ChemAxon
pKa (Strongest Acidic)10.22ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area177.9 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity221.09 m³·mol⁻¹ChemAxon
Polarizability92.61 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Macias S, Yilmaz A, Kirma J, Moore SE, Woodside JV, Graham SF, Green BD: Non-targeted LC-MS/MS metabolomic profiling of human plasma uncovers a novel Mediterranean diet biomarker panel. Metabolomics. 2023 Dec 8;20(1):3. doi: 10.1007/s11306-023-02058-y. [PubMed:38066384  ]