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Showing NP-Card for plakortolide r (NP0219095)

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Record Information
Version2.0
Created at2022-09-05 19:58:44 UTC
Updated at2022-09-05 19:58:44 UTC
NP-MRD IDNP0219095
Secondary Accession NumbersNone
Natural Product Identification
Common Nameplakortolide r
DescriptionPlakortolide R belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. Plakortolide R is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on plakortolide R.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0219095 (plakortolide r)


  Mrv1652309052221582D          

 28 30  0  0  1  0            999 V2000
    0.0640   -2.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663   -1.8197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2481   -1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626   -1.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771   -1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915   -1.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060   -1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205   -1.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350   -1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350   -0.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2494   -0.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2494    0.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9639    1.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9639    1.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6784    2.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3928    1.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3928    1.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6784    0.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966   -2.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091   -2.3085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6095   -3.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4592   -2.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432   -2.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9184   -2.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9158   -1.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913   -1.5332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5610   -0.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485   -1.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 25  1  6  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  2 28  1  0  0  0  0
M  END
Download

3D MOL for NP0219095 (plakortolide r)

Download
3D SDF for NP0219095 (plakortolide r)

  Mrv1652309052221582D          

 28 30  0  0  1  0            999 V2000
    0.0640   -2.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663   -1.8197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2481   -1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626   -1.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771   -1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915   -1.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060   -1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205   -1.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350   -1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350   -0.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2494   -0.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2494    0.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9639    1.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9639    1.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6784    2.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3928    1.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3928    1.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6784    0.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966   -2.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091   -2.3085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6095   -3.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4592   -2.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432   -2.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9184   -2.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9158   -1.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913   -1.5332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5610   -0.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485   -1.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 25  1  6  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  2 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0219095

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@]12C[C@](C)(CCCCCC\C=C\C=C\C3=CC=CC=C3)OO[C@H]1CC(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O4/c1-23(19-24(2)21(27-28-23)18-22(25)26-24)17-13-8-6-4-3-5-7-10-14-20-15-11-9-12-16-20/h5,7,9-12,14-16,21H,3-4,6,8,13,17-19H2,1-2H3/b7-5+,14-10+/t21-,23-,24-/m0/s1

> <INCHI_KEY>
VIBYZHWNCSGZMC-AANDXKHTSA-N

> <FORMULA>
C24H32O4

> <MOLECULAR_WEIGHT>
384.516

> <EXACT_MASS>
384.23005951

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
45.81103522193914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4aS,7aS)-3,4a-dimethyl-3-[(7E,9E)-10-phenyldeca-7,9-dien-1-yl]-hexahydrofuro[3,2-c][1,2]dioxin-6-one

> <JCHEM_LOGP>
6.000082524999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8463674185785495

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
111.87110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4aS,7aS)-3,4a-dimethyl-3-[(7E,9E)-10-phenyldeca-7,9-dien-1-yl]-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0219095 (plakortolide r)
Download
PDB for NP0219095 (plakortolide r)
HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       0.119  -4.577   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.870  -3.397   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.463  -2.627   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.797  -3.397   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.131  -2.627   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.464  -3.397   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.798  -2.627   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.132  -3.397   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.465  -2.627   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.465  -1.087   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.799  -0.317   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.799   1.223   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.133   1.993   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.133   3.533   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.466   4.303   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.800   3.533   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.800   1.993   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.466   1.223   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.860  -4.577   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.377  -4.309   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.004  -5.803   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.591  -5.257   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.867  -4.396   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -7.314  -4.923   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.443  -2.916   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.904  -2.862   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.914  -1.682   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.397  -1.950   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   19   28                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19    2   20                                                       
CONECT   20   19   21   22   26                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   20   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27    2                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

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3D PDB for NP0219095 (plakortolide r)
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SMILES for NP0219095 (plakortolide r)
C[C@]12C[C@](C)(CCCCCC\C=C\C=C\C3=CC=CC=C3)OO[C@H]1CC(=O)O2
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INCHI for NP0219095 (plakortolide r)
InChI=1S/C24H32O4/c1-23(19-24(2)21(27-28-23)18-22(25)26-24)17-13-8-6-4-3-5-7-10-14-20-15-11-9-12-16-20/h5,7,9-12,14-16,21H,3-4,6,8,13,17-19H2,1-2H3/b7-5+,14-10+/t21-,23-,24-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC24H32O4
Average Mass384.5160 Da
Monoisotopic Mass384.23006 Da
IUPAC Name(3S,4aS,7aS)-3,4a-dimethyl-3-[(7E,9E)-10-phenyldeca-7,9-dien-1-yl]-hexahydrofuro[3,2-c][1,2]dioxin-6-one
Traditional Name(3S,4aS,7aS)-3,4a-dimethyl-3-[(7E,9E)-10-phenyldeca-7,9-dien-1-yl]-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
CAS Registry NumberNot Available
SMILES
C[C@]12C[C@](C)(CCCCCC\C=C\C=C\C3=CC=CC=C3)OO[C@H]1CC(=O)O2
InChI Identifier
InChI=1S/C24H32O4/c1-23(19-24(2)21(27-28-23)18-22(25)26-24)17-13-8-6-4-3-5-7-10-14-20-15-11-9-12-16-20/h5,7,9-12,14-16,21H,3-4,6,8,13,17-19H2,1-2H3/b7-5+,14-10+/t21-,23-,24-/m0/s1
InChI KeyVIBYZHWNCSGZMC-AANDXKHTSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassStyrenes  
Direct ParentStyrenes  
Alternative Parents
Substituents
  • Styrene
    • 

  • Ortho-dioxane
    • 

  • Gamma butyrolactone
    • 

  • Tetrahydrofuran
    • 

  • Carboxylic acid ester
    • 

  • Lactone
    • 

  • Dialkyl peroxide
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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
logP6ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area44.76 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity111.87 m³·mol⁻¹ChemAxon
Polarizability45.81 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID27022849  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound51042405  
PDB IDNot Available
ChEBI ID68415  
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]