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Showing NP-Card for Ginsenoyne K (NP0334875)

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Record Information
Version2.0
Created at2024-09-10 22:53:07 UTC
Updated at2024-09-10 22:53:07 UTC
NP-MRD IDNP0334875
Secondary Accession NumbersNone
Natural Product Identification
Common NameGinsenoyne K
DescriptionGinsenoyne K belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Ginsenoyne K was first documented in 2008 (PMID: 18422328). Based on a literature review very few articles have been published on Ginsenoyne K.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334875 (Ginsenoyne K)


  Mrv2104 05262301252D          

 20 19  0  0  0  0            999 V2000
   -0.1127    3.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1490    8.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    2.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6089    7.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476    3.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877    4.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1785    6.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6384    5.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7186    6.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    3.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983    4.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2587    7.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379    4.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882    4.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7987    7.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481    4.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287    8.7174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4780    2.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  3  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  3  0  0  0  0
 14 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16  4  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 20 17  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
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3D MOL for NP0334875 (Ginsenoyne K)

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3D SDF for NP0334875 (Ginsenoyne K)

  Mrv2104 05262301252D          

 20 19  0  0  0  0            999 V2000
   -0.1127    3.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1490    8.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    2.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6089    7.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476    3.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877    4.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1785    6.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6384    5.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7186    6.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    3.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983    4.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2587    7.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379    4.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882    4.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7987    7.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481    4.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287    8.7174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4780    2.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  3  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  3  0  0  0  0
 14 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16  4  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 20 17  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334875

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC(OO)\C=C\C#CC#CC(O)C=C

> <INCHI_IDENTIFIER>
InChI=1/C17H24O3/c1-3-5-6-7-11-14-17(20-19)15-12-9-8-10-13-16(18)4-2/h4,12,15-19H,2-3,5-7,11,14H2,1H3/b15-12+

> <INCHI_KEY>
SYNBBWLEYQBFQT-NTCAYCPXNA-N

> <FORMULA>
C17H24O3

> <MOLECULAR_WEIGHT>
276.376

> <EXACT_MASS>
276.172544633

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.006848297830985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8E)-10-hydroperoxyheptadeca-1,8-dien-4,6-diyn-3-ol

> <JCHEM_LOGP>
4.668517597333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.203173097995132

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.697888962559341

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5928741024607898

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
84.12989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(8E)-10-hydroperoxyheptadeca-1,8-dien-4,6-diyn-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334875 (Ginsenoyne K)
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PDB for NP0334875 (Ginsenoyne K)
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      -0.210   5.795   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.945  15.690   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.302   5.504   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.937  14.526   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310   6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.822   6.377   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.830   7.542   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.400  11.325   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.392  10.161   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.408  12.489   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.343   7.251   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.383   8.997   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.416  13.653   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.351   8.415   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.871   9.288   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.424  14.817   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.863   8.124   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      15.920  16.272   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       8.359   5.504   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       9.367   6.668   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   16                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   11                                                       
CONECT    8    9   10                                                       
CONECT    9    8   12                                                       
CONECT   10    8   13                                                       
CONECT   11    7   14                                                       
CONECT   12    9   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   17                                                       
CONECT   16    4   13   18                                                  
CONECT   17   14   15   20                                                  
CONECT   18   16                                                            
CONECT   19   20                                                            
CONECT   20   17   19                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

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3D PDB for NP0334875 (Ginsenoyne K)
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SMILES for NP0334875 (Ginsenoyne K)
CCCCCCCC(OO)\C=C\C#CC#CC(O)C=C
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INCHI for NP0334875 (Ginsenoyne K)
InChI=1/C17H24O3/c1-3-5-6-7-11-14-17(20-19)15-12-9-8-10-13-16(18)4-2/h4,12,15-19H,2-3,5-7,11,14H2,1H3/b15-12+
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View in JSmol
SynonymsNot Available
Chemical FormulaC17H24O3
Average Mass276.3760 Da
Monoisotopic Mass276.17254 Da
IUPAC Name(8E)-10-hydroperoxyheptadeca-1,8-dien-4,6-diyn-3-ol
Traditional Name(8E)-10-hydroperoxyheptadeca-1,8-dien-4,6-diyn-3-ol
CAS Registry NumberNot Available
SMILES
CCCCCCCC(OO)\C=C\C#CC#CC(O)C=C
InChI Identifier
InChI=1/C17H24O3/c1-3-5-6-7-11-14-17(20-19)15-12-9-8-10-13-16(18)4-2/h4,12,15-19H,2-3,5-7,11,14H2,1H3/b15-12+
InChI KeySYNBBWLEYQBFQT-NTCAYCPXNA-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 long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty alcohols  
Direct ParentLong-chain fatty alcohols  
Alternative Parents
Substituents
  • Long chain fatty alcohol
    • 

  • Allylic hydroperoxide
    • 

  • Secondary alcohol
    • 

  • Hydroperoxide
    • 

  • Alkyl hydroperoxide
    • 

  • Peroxol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • 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
logP4.67ChemAxon
pKa (Strongest Acidic)11.7ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.69 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity84.13 m³·mol⁻¹ChemAxon
Polarizability34.01 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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. Yang RL, Yan ZH, Lu Y: Cytotoxic phenylpropanoids from carrot. J Agric Food Chem. 2008 May 14;56(9):3024-7. doi: 10.1021/jf7036517. Epub 2008  Apr 19. [PubMed:18422328  ]