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Showing NP-Card for Methyl helianthenoate A glucoside (NP0334986)

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Record Information
Version2.0
Created at2024-09-10 23:22:31 UTC
Updated at2024-09-10 23:22:31 UTC
NP-MRD IDNP0334986
Secondary Accession NumbersNone
Natural Product Identification
Common NameMethyl helianthenoate A glucoside
DescriptionMethyl helianthenoate A glucoside belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review a small amount of articles have been published on Methyl helianthenoate A glucoside.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334986 (Methyl helianthenoate A glucoside)


  Mrv2104 05262301542D          

 27 27  0  0  0  0            999 V2000
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  4  1  0  0  0  0
  6  4  3  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  3  0  0  0  0
 11  9  1  0  0  0  0
 13  3  1  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 12  1  0  0  0  0
 21 15  2  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25  2  1  0  0  0  0
 25 15  1  0  0  0  0
 26 13  1  0  0  0  0
 26 19  1  0  0  0  0
 27 14  1  0  0  0  0
 27 19  1  0  0  0  0
M  END
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3D MOL for NP0334986 (Methyl helianthenoate A glucoside)

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3D SDF for NP0334986 (Methyl helianthenoate A glucoside)

  Mrv2104 05262301542D          

 27 27  0  0  0  0            999 V2000
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  4  1  0  0  0  0
  6  4  3  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  3  0  0  0  0
 11  9  1  0  0  0  0
 13  3  1  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 12  1  0  0  0  0
 21 15  2  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25  2  1  0  0  0  0
 25 15  1  0  0  0  0
 26 13  1  0  0  0  0
 26 19  1  0  0  0  0
 27 14  1  0  0  0  0
 27 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334986

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C\C=C/CC#CC#CC(OC1OC(CO)C(O)C(O)C1O)C=C

> <INCHI_IDENTIFIER>
InChI=1/C19H24O8/c1-3-13(10-8-6-4-5-7-9-11-15(21)25-2)26-19-18(24)17(23)16(22)14(12-20)27-19/h3,7,9,13-14,16-20,22-24H,1,5,11-12H2,2H3/b9-7-

> <INCHI_KEY>
MBJLYSAPIVPYNP-CLFYSBASNA-N

> <FORMULA>
C19H24O8

> <MOLECULAR_WEIGHT>
380.393

> <EXACT_MASS>
380.147117733

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
40.59736405404334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (3Z)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodeca-3,11-dien-6,8-diynoate

> <JCHEM_LOGP>
0.2819666073333328

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199270663309798

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.208448668363161

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810842538717566

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
97.10699999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (3Z)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodeca-3,11-dien-6,8-diynoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334986 (Methyl helianthenoate A glucoside)
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PDB for NP0334986 (Methyl helianthenoate A glucoside)
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      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334 -17.710   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000 -10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000 -15.400   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   25                                                            
CONECT    3    1   13                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   13                                                       
CONECT   11    9   15                                                       
CONECT   12   14   20                                                       
CONECT   13    3   10   26                                                  
CONECT   14   12   16   27                                                  
CONECT   15   11   21   25                                                  
CONECT   16   14   17   22                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18   26   27                                                  
CONECT   20   12                                                            
CONECT   21   15                                                            
CONECT   22   16                                                            
CONECT   23   17                                                            
CONECT   24   18                                                            
CONECT   25    2   15                                                       
CONECT   26   13   19                                                       
CONECT   27   14   19                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

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3D PDB for NP0334986 (Methyl helianthenoate A glucoside)
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SMILES for NP0334986 (Methyl helianthenoate A glucoside)
COC(=O)C\C=C/CC#CC#CC(OC1OC(CO)C(O)C(O)C1O)C=C
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INCHI for NP0334986 (Methyl helianthenoate A glucoside)
InChI=1/C19H24O8/c1-3-13(10-8-6-4-5-7-9-11-15(21)25-2)26-19-18(24)17(23)16(22)14(12-20)27-19/h3,7,9,13-14,16-20,22-24H,1,5,11-12H2,2H3/b9-7-
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Synonyms
ValueSource
Methyl helianthenoic acid a glucosideGenerator
Chemical FormulaC19H24O8
Average Mass380.3930 Da
Monoisotopic Mass380.14712 Da
IUPAC Namemethyl (3Z)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodeca-3,11-dien-6,8-diynoate
Traditional Namemethyl (3Z)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodeca-3,11-dien-6,8-diynoate
CAS Registry NumberNot Available
SMILES
COC(=O)C\C=C/CC#CC#CC(OC1OC(CO)C(O)C(O)C1O)C=C
InChI Identifier
InChI=1/C19H24O8/c1-3-13(10-8-6-4-5-7-9-11-15(21)25-2)26-19-18(24)17(23)16(22)14(12-20)27-19/h3,7,9,13-14,16-20,22-24H,1,5,11-12H2,2H3/b9-7-
InChI KeyMBJLYSAPIVPYNP-CLFYSBASNA-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 fatty acyl glycosides of mono- and disaccharides. These are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acyl glycosides  
Direct ParentFatty acyl glycosides of mono- and disaccharides  
Alternative Parents
Substituents
  • Fatty acyl glycoside of mono- or disaccharide
    • 

  • Alkyl glycoside
    • 

  • Hexose monosaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Fatty acid ester
    • 

  • Sugar acid
    • 

  • Fatty acid methyl ester
    • 

  • Oxane
    • 

  • Monosaccharide
    • 

  • Methyl ester
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Polyol
    • 

  • Carboxylic acid derivative
    • 

  • Organoheterocyclic compound
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Primary alcohol
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP0.28ChemAxon
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area125.68 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity97.11 m³·mol⁻¹ChemAxon
Polarizability40.6 ųChemAxon
Number of Rings1ChemAxon
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