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Showing NP-Card for 2-alpha-Ethoxydihydrophytuberin (NP0047041)

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Record Information
Version2.0
Created at2022-03-17 20:33:38 UTC
Updated at2022-03-17 20:33:38 UTC
NP-MRD IDNP0047041
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-alpha-Ethoxydihydrophytuberin
Description2-Alpha-Ethoxydihydrophytuberin belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 2-Alpha-Ethoxydihydrophytuberin is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047041 (2-alpha-Ethoxydihydrophytuberin)


  Mrv0541 02241212532D          

 24 26  0  0  0  0            999 V2000
    3.5533    2.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    2.2217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8388    1.3967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5533    0.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677    1.3967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2677    2.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    2.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    1.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    1.1418    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0541    0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8387    0.0618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3237    0.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7526    3.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0936   -0.7228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9822    0.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6967    1.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6967    0.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3947   -0.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2197   -0.5553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9822    0.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9822   -1.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5102   -1.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7237   -2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  1  6  1  0  0  0  0
  3  2  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  1  0  0  0
 11 14  1  6  0  0  0
  9 15  1  6  0  0  0
  5 16  1  1  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 16 18  1  0  0  0  0
  2  7  1  6  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
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3D MOL for NP0047041 (2-alpha-Ethoxydihydrophytuberin)

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3D SDF for NP0047041 (2-alpha-Ethoxydihydrophytuberin)

  Mrv0541 02241212532D          

 24 26  0  0  0  0            999 V2000
    3.5533    2.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    2.2217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8388    1.3967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5533    0.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677    1.3967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2677    2.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    2.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    1.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    1.1418    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0541    0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8387    0.0618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3237    0.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7526    3.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0936   -0.7228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9822    0.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6967    1.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6967    0.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3947   -0.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2197   -0.5553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9822    0.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9822   -1.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5102   -1.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7237   -2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  1  6  1  0  0  0  0
  3  2  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  1  0  0  0
 11 14  1  6  0  0  0
  9 15  1  6  0  0  0
  5 16  1  1  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 16 18  1  0  0  0  0
  2  7  1  6  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047041

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCO[C@@H]1C[C@@]2(C)OC[C@]3(C)CC[C@H](C[C@]23O1)C(C)(C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H32O5/c1-7-21-15-11-18(6)19(24-15)10-14(16(3,4)23-13(2)20)8-9-17(19,5)12-22-18/h14-15H,7-12H2,1-6H3/t14-,15+,17+,18-,19-/m1/s1

> <INCHI_KEY>
WZOSFKXVOJBVII-UWAKZDDMSA-N

> <FORMULA>
C19H32O5

> <MOLECULAR_WEIGHT>
340.4544

> <EXACT_MASS>
340.224974134

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.759191840197545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1R,3S,5R,8S,11R)-3-ethoxy-5,8-dimethyl-2,6-dioxatricyclo[6.4.0.0¹,⁵]dodecan-11-yl]propan-2-yl acetate

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
2.9227965060000014

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.812504856277435

> <JCHEM_POLAR_SURFACE_AREA>
53.99000000000001

> <JCHEM_REFRACTIVITY>
89.27259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1R,3S,5R,8S,11R)-3-ethoxy-5,8-dimethyl-2,6-dioxatricyclo[6.4.0.0¹,⁵]dodecan-11-yl]propan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0047041 (2-alpha-Ethoxydihydrophytuberin)
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PDB for NP0047041 (2-alpha-Ethoxydihydrophytuberin)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       6.633   4.917   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.299   4.147   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.299   2.607   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.633   1.837   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.966   2.607   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.966   4.147   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.835   4.623   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.929   3.377   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.835   2.131   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.834   0.591   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.299   0.115   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.204   1.361   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.138   5.679   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.775  -1.349   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.370   1.656   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.300   1.837   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.634   2.607   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.634   1.067   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.070  -1.037   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.610  -1.037   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.300   0.297   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.300  -2.370   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.686  -2.438   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.084  -3.926   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   13    7                                             
CONECT    3    4    2    9   12                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   16                                                  
CONECT    6    5    1                                                       
CONECT    7    8    2                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10    3   15                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12    3   11                                                       
CONECT   13    2                                                            
CONECT   14   11   23                                                       
CONECT   15    9                                                            
CONECT   16    5   17   21   18                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   20   21   22                                                  
CONECT   20   19                                                            
CONECT   21   16   19                                                       
CONECT   22   19                                                            
CONECT   23   14   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

Download
3D PDB for NP0047041 (2-alpha-Ethoxydihydrophytuberin)
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SMILES for NP0047041 (2-alpha-Ethoxydihydrophytuberin)
CCO[C@@H]1C[C@@]2(C)OC[C@]3(C)CC[C@H](C[C@]23O1)C(C)(C)OC(C)=O
Download
INCHI for NP0047041 (2-alpha-Ethoxydihydrophytuberin)
InChI=1S/C19H32O5/c1-7-21-15-11-18(6)19(24-15)10-14(16(3,4)23-13(2)20)8-9-17(19,5)12-22-18/h14-15H,7-12H2,1-6H3/t14-,15+,17+,18-,19-/m1/s1
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View in JSmol
Synonyms
ValueSource
2-a-EthoxydihydrophytuberinGenerator
2-Α-ethoxydihydrophytuberinGenerator
Chemical FormulaC19H32O5
Average Mass340.4544 Da
Monoisotopic Mass340.22497 Da
IUPAC Name2-[(1R,3S,5R,8S,11R)-3-ethoxy-5,8-dimethyl-2,6-dioxatricyclo[6.4.0.0¹,⁵]dodecan-11-yl]propan-2-yl acetate
Traditional Name2-[(1R,3S,5R,8S,11R)-3-ethoxy-5,8-dimethyl-2,6-dioxatricyclo[6.4.0.0¹,⁵]dodecan-11-yl]propan-2-yl acetate
CAS Registry NumberNot Available
SMILES
CCO[C@@H]1C[C@@]2(C)OC[C@]3(C)CC[C@H](C[C@]23O1)C(C)(C)OC(C)=O
InChI Identifier
InChI=1S/C19H32O5/c1-7-21-15-11-18(6)19(24-15)10-14(16(3,4)23-13(2)20)8-9-17(19,5)12-22-18/h14-15H,7-12H2,1-6H3/t14-,15+,17+,18-,19-/m1/s1
InChI KeyWZOSFKXVOJBVII-UWAKZDDMSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Solanum tuberosumFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassSesquiterpenoids  
Direct ParentSesquiterpenoids  
Alternative Parents
Substituents
  • Sesquiterpenoid
    • 

  • Furofuran
    • 

  • Monosaccharide
    • 

  • Tetrahydrofuran
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Acetal
    • 

  • Carboxylic acid derivative
    • 

  • Organoheterocyclic compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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
logP3.51ALOGPS
logP2.92ChemAxon
logS-4.3ALOGPS
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area53.99 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity89.27 m³·mol⁻¹ChemAxon
Polarizability37.76 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB007073  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23252256  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available