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Showing NP-Card for [6]-Gingerdiol acetate methyl ether (NP0047192)

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Record Information
Version2.0
Created at2022-03-17 20:36:08 UTC
Updated at2022-03-17 20:36:08 UTC
NP-MRD IDNP0047192
Secondary Accession NumbersNone
Natural Product Identification
Common Name[6]-Gingerdiol acetate methyl ether
Description [6]-Gingerdiol acetate methyl ether is found in Plectranthus sylvestris.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0047192 ([6]-Gingerdiol acetate methyl ether)


  Mrv0541 02241212522D          

 25 25  0  0  0  0            999 V2000
   -3.5458   -0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458    0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479    1.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479    1.8679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920   -0.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920    0.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887    0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887   -0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479   -0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479   -1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887   -1.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920   -1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6967   -1.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592   -1.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4558   -1.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1526   -1.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491   -1.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5458   -1.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920    1.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334    2.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    0.1136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  5 12  1  0  0  0  0
 25 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  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  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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  4 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
Download

3D MOL for NP0047192 ([6]-Gingerdiol acetate methyl ether)

Download
3D SDF for NP0047192 ([6]-Gingerdiol acetate methyl ether)

  Mrv0541 02241212522D          

 25 25  0  0  0  0            999 V2000
   -3.5458   -0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458    0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479    1.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479    1.8679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920   -0.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920    0.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887    0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887   -0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479   -0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479   -1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887   -1.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920   -1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6967   -1.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592   -1.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4558   -1.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1526   -1.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491   -1.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5458   -1.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920    1.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334    2.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    0.1136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  5 12  1  0  0  0  0
 25 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  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  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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  4 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047192

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(CC(O)CCC1=CC(OC)=C(OC)C=C1)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O5/c1-5-6-7-8-18(25-15(2)21)14-17(22)11-9-16-10-12-19(23-3)20(13-16)24-4/h10,12-13,17-18,22H,5-9,11,14H2,1-4H3

> <INCHI_KEY>
MVMCYBCRYZSVDR-UHFFFAOYSA-N

> <FORMULA>
C20H32O5

> <MOLECULAR_WEIGHT>
352.4651

> <EXACT_MASS>
352.224974134

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.19586962240656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3,4-dimethoxyphenyl)-3-hydroxydecan-5-yl acetate

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
3.7673370093333336

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.165159875225548

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7265590705763456

> <JCHEM_POLAR_SURFACE_AREA>
64.99

> <JCHEM_REFRACTIVITY>
97.8815

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3,4-dimethoxyphenyl)-3-hydroxydecan-5-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0047192 ([6]-Gingerdiol acetate methyl ether)
Download
PDB for NP0047192 ([6]-Gingerdiol acetate methyl ether)
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      -6.619  -0.414   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.619   1.122   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.316   1.948   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.316   3.487   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -2.598  -1.122   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -2.598   1.832   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.899   1.122   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.899  -0.414   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.316  -1.122   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.316  -2.658   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.899  -3.487   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.598  -2.658   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.301  -3.487   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -2.658   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.417  -3.487   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.717  -2.777   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.018  -3.487   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.318  -2.777   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.619  -3.487   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.598   3.232   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.982   4.257   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.770   0.212   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.310   0.212   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.000   1.546   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.000  -1.122   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3   21                                                       
CONECT    5   12                                                            
CONECT    6    7   20                                                       
CONECT    7    3    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    1    8   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    5   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   25   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20    6                                                            
CONECT   21    4                                                            
CONECT   22   23   24   25                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   14   22                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

Download
3D PDB for NP0047192 ([6]-Gingerdiol acetate methyl ether)
Download
SMILES for NP0047192 ([6]-Gingerdiol acetate methyl ether)
CCCCCC(CC(O)CCC1=CC(OC)=C(OC)C=C1)OC(C)=O
Download
INCHI for NP0047192 ([6]-Gingerdiol acetate methyl ether)
InChI=1S/C20H32O5/c1-5-6-7-8-18(25-15(2)21)14-17(22)11-9-16-10-12-19(23-3)20(13-16)24-4/h10,12-13,17-18,22H,5-9,11,14H2,1-4H3
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View in JSmol
Synonyms
ValueSource
[6]-Gingerdiol acetic acid methyl etherGenerator
Chemical FormulaC20H32O5
Average Mass352.4651 Da
Monoisotopic Mass352.22497 Da
IUPAC Name1-(3,4-dimethoxyphenyl)-3-hydroxydecan-5-yl acetate
Traditional Name1-(3,4-dimethoxyphenyl)-3-hydroxydecan-5-yl acetate
CAS Registry NumberNot Available
SMILES
CCCCCC(CC(O)CCC1=CC(OC)=C(OC)C=C1)OC(C)=O
InChI Identifier
InChI=1S/C20H32O5/c1-5-6-7-8-18(25-15(2)21)14-17(22)11-9-16-10-12-19(23-3)20(13-16)24-4/h10,12-13,17-18,22H,5-9,11,14H2,1-4H3
InChI KeyMVMCYBCRYZSVDR-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Coleus sylvestrisLOTUS Database
Zingiber officinaleFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassMethoxybenzenes  
Direct ParentDimethoxybenzenes  
Alternative Parents
Substituents
  • O-dimethoxybenzene
    • 

  • Dimethoxybenzene
    • 

  • Fatty alcohol
    • 

  • Phenoxy compound
    • 

  • Anisole
    • 

  • Phenol ether
    • 

  • Alkyl aryl ether
    • 

  • Fatty acyl
    • 

  • Carboxylic acid ester
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid derivative
    • 

  • Ether
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • 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
logP4.15ALOGPS
logP3.77ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)15.17ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area64.99 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity97.88 m³·mol⁻¹ChemAxon
Polarizability41.2 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 IDFDB007760  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11416878  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available