Showing NP-Card for lachnophyllum ester (NP0152815)

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Record Information
Version2.0
Created at2022-09-02 09:22:11 UTC
Updated at2022-09-02 09:22:11 UTC
NP-MRD IDNP0152815
Secondary Accession NumbersNone
Natural Product Identification
Common Namelachnophyllum ester
Description2-Decene-4,6-diynoic acid, methyl ester, (e)- belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. lachnophyllum ester is found in Artemisia igniaria, Baccharis calvescens, Baccharis paniculata, Baccharis trinervis, Bellis perennis, Conyza aegyptiaca, Conyza bonariensis, Conyza sumatrensis, Erigeron canadensis, Heterotheca grandiflora, Polyporus anthracophilus and Solidago nemoralis. Based on a literature review very few articles have been published on 2-decene-4,6-diynoic acid, methyl ester, (e)-.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0152815 (lachnophyllum ester)

  Mrv1652309022211222D          

 13 12  0  0  0  0            999 V2000
    4.1250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    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  1  0  0  0  0
  4  5  3  0  0  0  0
  5  6  1  0  0  0  0
  6  7  3  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
Download

3D MOL for NP0152815 (lachnophyllum ester)

     RDKit          3D

 25 24  0  0  0  0  0  0  0  0999 V2000
    6.2652    0.1386    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7521    0.2780    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1341   -0.4572   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6746   -0.3293   -0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4756   -0.2161   -0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634   -0.0745   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302    0.0645   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5443    0.2526   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911   -0.7341   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8279   -0.5801   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5663   -1.5424   -0.4979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4024    0.5777    0.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8110    0.7303    0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5993   -0.7547    0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7730    1.0188    0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5778   -0.0150   -0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239    1.3597    0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4078   -0.1714    1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4660    0.0253   -1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4731   -1.5056   -0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9854    1.1765    0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9480   -1.6375   -0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3034    0.7949   -0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0081    1.7150    0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2679   -0.1141    0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  8 21  1  0
  9 22  1  0
 13 23  1  0
 13 24  1  0
 13 25  1  0
M  END
Download

3D SDF for NP0152815 (lachnophyllum ester)

  Mrv1652309022211222D          

 13 12  0  0  0  0            999 V2000
    4.1250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    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  1  0  0  0  0
  4  5  3  0  0  0  0
  5  6  1  0  0  0  0
  6  7  3  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0152815

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC#CC#C\C=C\C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,3-4H2,1-2H3/b10-9+

> <INCHI_KEY>
LWONXTYZMYZRSU-MDZDMXLPSA-N

> <FORMULA>
C11H12O2

> <MOLECULAR_WEIGHT>
176.215

> <EXACT_MASS>
176.083729626

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
20.863393565473935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2E)-dec-2-en-4,6-diynoate

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
3.1356349959999994

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.829865958397641

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
54.0628

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lachnophyllum ester

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0152815 (lachnophyllum ester)

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PDB for NP0152815 (lachnophyllum ester)
HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       7.700   8.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930   6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.390   6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620   5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.080   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.080  -2.667   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   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0152815 (lachnophyllum ester)
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SMILES for NP0152815 (lachnophyllum ester)
CCCC#CC#C\C=C\C(=O)OC
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INCHI for NP0152815 (lachnophyllum ester)
InChI=1S/C11H12O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,3-4H2,1-2H3/b10-9+
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View in JSmol
Synonyms
ValueSource
(e)-2-Decene-4,6-diynoic acid methyl esterKegg
(e)-2-Decene-4,6-diynoate methyl esterGenerator
Chemical FormulaC11H12O2
Average Mass176.2150 Da
Monoisotopic Mass176.08373 Da
IUPAC Namemethyl (2E)-dec-2-en-4,6-diynoate
Traditional Namelachnophyllum ester
CAS Registry NumberNot Available
SMILES
CCCC#CC#C\C=C\C(=O)OC
InChI Identifier
InChI=1S/C11H12O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,3-4H2,1-2H3/b10-9+
InChI KeyLWONXTYZMYZRSU-MDZDMXLPSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acid esters  
Direct ParentFatty acid esters  
Alternative Parents
Substituents
  • Fatty acid ester
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Methyl ester
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP3.29ALOGPS
logP3.14ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity54.06 m³·mol⁻¹ChemAxon
Polarizability20.86 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00001287  
Chemspider ID557500  
KEGG Compound IDC08453  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound642290  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]