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Showing NP-Card for (6r,7z)-15-(3,5-dihydroxyphenyl)pentadec-7-en-6-yl acetate (NP0225787)

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Record Information
Version2.0
Created at2022-09-06 04:36:56 UTC
Updated at2022-09-06 04:36:56 UTC
NP-MRD IDNP0225787
Secondary Accession NumbersNone
Natural Product Identification
Common Name(6r,7z)-15-(3,5-dihydroxyphenyl)pentadec-7-en-6-yl acetate
DescriptionCHEMBL478964 belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. (6r,7z)-15-(3,5-dihydroxyphenyl)pentadec-7-en-6-yl acetate is found in Ononis speciosa. Based on a literature review very few articles have been published on CHEMBL478964.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0225787 ((6r,7z)-15-(3,5-dihydroxyphenyl)pentadec-7-en-6-yl acetate)


  Mrv1652309062206362D          

 27 27  0  0  1  0            999 V2000
    0.6039   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -9.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -9.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789  -10.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039  -10.5039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3164  -11.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414  -11.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539  -10.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789  -10.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914   -9.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164   -9.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2664   -8.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914   -8.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5039   -7.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289   -7.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7414   -6.9316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7414   -8.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7414   -9.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5039   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -9.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -8.3605    0.0000 O   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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 16 23  1  0  0  0  0
  6 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
Download

3D MOL for NP0225787 ((6r,7z)-15-(3,5-dihydroxyphenyl)pentadec-7-en-6-yl acetate)

Download
3D SDF for NP0225787 ((6r,7z)-15-(3,5-dihydroxyphenyl)pentadec-7-en-6-yl acetate)

  Mrv1652309062206362D          

 27 27  0  0  1  0            999 V2000
    0.6039   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -9.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -9.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789  -10.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039  -10.5039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3164  -11.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414  -11.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539  -10.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789  -10.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914   -9.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164   -9.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2664   -8.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914   -8.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5039   -7.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289   -7.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7414   -6.9316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7414   -8.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7414   -9.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5039   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -9.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -8.3605    0.0000 O   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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 16 23  1  0  0  0  0
  6 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0225787

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC[C@@H](OC(C)=O)\C=C/CCCCCCCC1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H36O4/c1-3-4-10-14-23(27-19(2)24)15-12-9-7-5-6-8-11-13-20-16-21(25)18-22(26)17-20/h12,15-18,23,25-26H,3-11,13-14H2,1-2H3/b15-12-/t23-/m1/s1

> <INCHI_KEY>
OXFASGUJQBAINI-MGYADMTCSA-N

> <FORMULA>
C23H36O4

> <MOLECULAR_WEIGHT>
376.537

> <EXACT_MASS>
376.261359639

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
45.25898328032041

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7Z)-15-(3,5-dihydroxyphenyl)pentadec-7-en-6-yl acetate

> <JCHEM_LOGP>
6.951890558666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.811350807001979

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.359032641616453

> <JCHEM_PKA_STRONGEST_BASIC>
-5.665057916048885

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
111.25859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(6R,7Z)-15-(3,5-dihydroxyphenyl)pentadec-7-en-6-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0225787 ((6r,7z)-15-(3,5-dihydroxyphenyl)pentadec-7-en-6-yl acetate)
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PDB for NP0225787 ((6r,7z)-15-(3,5-dihydroxyphenyl)pentadec-7-en-6-yl acetate)
HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       1.127 -16.940   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.437 -18.274   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.977 -18.274   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.747 -19.607   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.287 -19.607   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.057 -20.941   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.597 -20.941   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.367 -19.607   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.907 -19.607   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.677 -18.274   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.217 -18.274   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.987 -16.940   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.527 -16.940   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.297 -15.606   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.837 -15.606   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.607 -14.273   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.147 -14.273   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      21.917 -12.939   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      21.917 -15.606   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.147 -16.940   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      21.917 -18.274   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      19.607 -16.940   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.057 -18.274   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.287 -16.940   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.747 -16.940   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.057 -15.606   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   24                                                  
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   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   16                                                       
CONECT   24    6   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

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3D PDB for NP0225787 ((6r,7z)-15-(3,5-dihydroxyphenyl)pentadec-7-en-6-yl acetate)
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SMILES for NP0225787 ((6r,7z)-15-(3,5-dihydroxyphenyl)pentadec-7-en-6-yl acetate)
CCCCC[C@@H](OC(C)=O)\C=C/CCCCCCCC1=CC(O)=CC(O)=C1
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INCHI for NP0225787 ((6r,7z)-15-(3,5-dihydroxyphenyl)pentadec-7-en-6-yl acetate)
InChI=1S/C23H36O4/c1-3-4-10-14-23(27-19(2)24)15-12-9-7-5-6-8-11-13-20-16-21(25)18-22(26)17-20/h12,15-18,23,25-26H,3-11,13-14H2,1-2H3/b15-12-/t23-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC23H36O4
Average Mass376.5370 Da
Monoisotopic Mass376.26136 Da
IUPAC Name(6R,7Z)-15-(3,5-dihydroxyphenyl)pentadec-7-en-6-yl acetate
Traditional Name(6R,7Z)-15-(3,5-dihydroxyphenyl)pentadec-7-en-6-yl acetate
CAS Registry NumberNot Available
SMILES
CCCCC[C@@H](OC(C)=O)\C=C/CCCCCCCC1=CC(O)=CC(O)=C1
InChI Identifier
InChI=1S/C23H36O4/c1-3-4-10-14-23(27-19(2)24)15-12-9-7-5-6-8-11-13-20-16-21(25)18-22(26)17-20/h12,15-18,23,25-26H,3-11,13-14H2,1-2H3/b15-12-/t23-/m1/s1
InChI KeyOXFASGUJQBAINI-MGYADMTCSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Ononis speciosaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty alcohol esters  
Direct ParentFatty alcohol esters  
Alternative Parents
Substituents
  • Fatty alcohol ester
    • 

  • Resorcinol
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP6.95ChemAxon
pKa (Strongest Acidic)9.36ChemAxon
pKa (Strongest Basic)-5.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity111.26 m³·mol⁻¹ChemAxon
Polarizability45.26 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID24699804  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound44584498  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]