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Showing NP-Card for Aplotaxene (NP0046341)

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Record Information
Version2.0
Created at2022-03-17 19:56:29 UTC
Updated at2022-03-17 19:56:29 UTC
NP-MRD IDNP0046341
Secondary Accession NumbersNone
Natural Product Identification
Common NameAplotaxene
Description Aplotaxene is found in Centaurea calcitrapa, Centaurea scabiosa, Cirsium arvense, Cirsium helenioides, Marrubium parviflorum, Pelargonium endlicherianum, Pleiotaxis rugosa, Rhaponticum carthamoides , Saussurea costus and Silphium perfoliatum.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046341 (Aplotaxene)


  Mrv0541 02241220492D          

 17 16  0  0  0  0            999 V2000
    0.3316    3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
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3D MOL for NP0046341 (Aplotaxene)

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3D SDF for NP0046341 (Aplotaxene)

  Mrv0541 02241220492D          

 17 16  0  0  0  0            999 V2000
    0.3316    3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0046341

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C=C\C\C=C\C\C=C\CCCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C17H28/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,6,8,12,14-15,17H,1,4-5,7,9-11,13,16H2,2H3/b8-6+,14-12+,17-15+

> <INCHI_KEY>
JXRNMQDTJAQLAQ-LIFWOIOZSA-N

> <FORMULA>
C17H28

> <MOLECULAR_WEIGHT>
232.4042

> <EXACT_MASS>
232.219100896

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.689403258654288

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8E,11E,14E)-heptadeca-1,8,11,14-tetraene

> <ALOGPS_LOGP>
6.80

> <JCHEM_LOGP>
6.631640251333334

> <ALOGPS_LOGS>
-6.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
83.4131

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8E,11E,14E)-heptadeca-1,8,11,14-tetraene

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0046341 (Aplotaxene)
Download
PDB for NP0046341 (Aplotaxene)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.619   5.803   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.619   4.263   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.715   3.493   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.715   1.953   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.048   1.183   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.048  -0.357   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.715  -1.127   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.715  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.619  -3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.953  -2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.286  -3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.954  -3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.287  -2.667   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.621  -3.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.955  -2.667   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.288  -3.437   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
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                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

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3D PDB for NP0046341 (Aplotaxene)
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SMILES for NP0046341 (Aplotaxene)
CC\C=C\C\C=C\C\C=C\CCCCCC=C
Download
INCHI for NP0046341 (Aplotaxene)
InChI=1S/C17H28/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,6,8,12,14-15,17H,1,4-5,7,9-11,13,16H2,2H3/b8-6+,14-12+,17-15+
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View in JSmol
Synonyms
ValueSource
Heptadeca-1,8,11,14-tetraeneMeSH
Chemical FormulaC17H28
Average Mass232.4042 Da
Monoisotopic Mass232.21910 Da
IUPAC Name(8E,11E,14E)-heptadeca-1,8,11,14-tetraene
Traditional Name(8E,11E,14E)-heptadeca-1,8,11,14-tetraene
CAS Registry NumberNot Available
SMILES
CC\C=C\C\C=C\C\C=C\CCCCCC=C
InChI Identifier
InChI=1S/C17H28/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,6,8,12,14-15,17H,1,4-5,7,9-11,13,16H2,2H3/b8-6+,14-12+,17-15+
InChI KeyJXRNMQDTJAQLAQ-LIFWOIOZSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Arctium lappaFooDB
Centaurea calcitrapaLOTUS Database
Centaurea scabiosaLOTUS Database
Cirsium arvenseLOTUS Database
Cirsium helenioidesLOTUS Database
Marrubium parviflorumLOTUS Database
Pelargonium endlicherianumLOTUS Database
Pleiotaxis rugosaLOTUS Database
Rhaponticum carthamoidesPlant
Saussurea costusLOTUS Database
Silphium perfoliatumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkatetraenes. These are acyclic hydrocarbons that contain exactly four carbon-to-carbon double bonds.
KingdomOrganic compounds  
Super ClassHydrocarbons  
ClassUnsaturated hydrocarbons  
Sub ClassOlefins  
Direct ParentAlkatetraenes  
Alternative Parents
Substituents
  • Alkatetraene
    • 

  • Unsaturated aliphatic hydrocarbon
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP6.8ALOGPS
logP6.63ChemAxon
logS-6.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity83.41 m³·mol⁻¹ChemAxon
Polarizability30.69 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB004068  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5319559  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available