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Showing NP-Card for Ethyl abietate (NP0338599)

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Record Information
Version2.0
Created at2024-09-11 16:18:23 UTC
Updated at2024-09-11 16:18:23 UTC
NP-MRD IDNP0338599
Secondary Accession NumbersNone
Natural Product Identification
Common NameEthyl abietate
DescriptionEthyl abietate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review very few articles have been published on Ethyl abietate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338599 (Ethyl abietate)


  Mrv2104 05262318502D          

 24 26  0  0  0  0            999 V2000
   -1.0836    0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516    1.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5559    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9557    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8124    2.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237    0.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 13  7  1  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16  8  1  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17  9  2  0  0  0  0
 17 14  1  0  0  0  0
 18 10  1  0  0  0  0
 18 17  1  6  0  0  0
 19 11  1  6  0  0  0
 21  4  1  6  0  0  0
 21 12  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22  5  1  6  0  0  0
 22 13  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  1  0  0  0
 23 20  2  0  0  0  0
 24  6  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
Download

3D MOL for NP0338599 (Ethyl abietate)

Download
3D SDF for NP0338599 (Ethyl abietate)

  Mrv2104 05262318502D          

 24 26  0  0  0  0            999 V2000
   -1.0836    0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516    1.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5559    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9557    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8124    2.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237    0.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 13  7  1  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16  8  1  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17  9  2  0  0  0  0
 17 14  1  0  0  0  0
 18 10  1  0  0  0  0
 18 17  1  6  0  0  0
 19 11  1  6  0  0  0
 21  4  1  6  0  0  0
 21 12  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22  5  1  6  0  0  0
 22 13  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  1  0  0  0
 23 20  2  0  0  0  0
 24  6  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338599

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3CCC(=CC3=CC[C@@H]12)C(C)C

> <INCHI_IDENTIFIER>
InChI=1/C22H34O2/c1-6-24-20(23)22(5)13-7-12-21(4)18-10-8-16(15(2)3)14-17(18)9-11-19(21)22/h9,14-15,18-19H,6-8,10-13H2,1-5H3/t18-,19+,21+,22+/s2

> <INCHI_KEY>
AGUBCDYYAKENKG-XZGIROKVNA-N

> <FORMULA>
C22H34O2

> <MOLECULAR_WEIGHT>
330.512

> <EXACT_MASS>
330.255880335

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
40.68730827838142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate

> <JCHEM_LOGP>
5.455267071

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.110259543701944

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
100.73189999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
ethyl abietate

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0338599 (Ethyl abietate)
Download
PDB for NP0338599 (Ethyl abietate)
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      -2.023   1.177   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.471   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.471  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.311  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.499   3.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.843   2.167   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.391  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.081   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.851  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.541   3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.771  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.461   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.391   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.701   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.161   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.851   2.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.081   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.771   2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.784   2.630   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.231   2.104   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.516   4.147   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.604   1.640   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   15                                                            
CONECT    3   15                                                            
CONECT    4   21                                                            
CONECT    5   22                                                            
CONECT    6    1   24                                                       
CONECT    7   12   13                                                       
CONECT    8   10   16                                                       
CONECT    9   11   17                                                       
CONECT   10    8   18                                                       
CONECT   11    9   19                                                       
CONECT   12    7   21                                                       
CONECT   13    7   22                                                       
CONECT   14   16   17                                                       
CONECT   15    2    3   16                                                  
CONECT   16    8   14   15                                                  
CONECT   17    9   14   18                                                  
CONECT   18   10   17   21                                                  
CONECT   19   11   21   22                                                  
CONECT   20   22   23   24                                                  
CONECT   21    4   12   18   19                                             
CONECT   22    5   13   19   20                                             
CONECT   23   20                                                            
CONECT   24    6   20                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

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3D PDB for NP0338599 (Ethyl abietate)
Download
SMILES for NP0338599 (Ethyl abietate)
CCOC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3CCC(=CC3=CC[C@@H]12)C(C)C
Download
INCHI for NP0338599 (Ethyl abietate)
InChI=1/C22H34O2/c1-6-24-20(23)22(5)13-7-12-21(4)18-10-8-16(15(2)3)14-17(18)9-11-19(21)22/h9,14-15,18-19H,6-8,10-13H2,1-5H3/t18-,19+,21+,22+/s2
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View in JSmol
Synonyms
ValueSource
Ethyl abietic acidGenerator
Chemical FormulaC22H34O2
Average Mass330.5120 Da
Monoisotopic Mass330.25588 Da
IUPAC Nameethyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate
Traditional Nameethyl abietate
CAS Registry NumberNot Available
SMILES
CCOC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3CCC(=CC3=CC[C@@H]12)C(C)C
InChI Identifier
InChI=1/C22H34O2/c1-6-24-20(23)22(5)13-7-12-21(4)18-10-8-16(15(2)3)14-17(18)9-11-19(21)22/h9,14-15,18-19H,6-8,10-13H2,1-5H3/t18-,19+,21+,22+/s2
InChI KeyAGUBCDYYAKENKG-XZGIROKVNA-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 diterpenoids. These are terpene compounds formed by four isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassDiterpenoids  
Direct ParentDiterpenoids  
Alternative Parents
Substituents
  • Diterpenoid
    • 

  • Abietane diterpenoid
    • 

  • Phenanthrene
    • 

  • Hydrophenanthrene
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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
logP5.46ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity100.73 m³·mol⁻¹ChemAxon
Polarizability40.69 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
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 ReferencesNot Available