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Showing NP-Card for ent-16a-Hydroxy-17-acetoxy-19-kauranal (NP0336553)

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Record Information
Version2.0
Created at2024-09-11 06:50:01 UTC
Updated at2024-09-11 06:50:01 UTC
NP-MRD IDNP0336553
Secondary Accession NumbersNone
Natural Product Identification
Common Nameent-16a-Hydroxy-17-acetoxy-19-kauranal
Description Based on a literature review very few articles have been published on ent-16a-Hydroxy-17-acetoxy-19-kauranal.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336553 (ent-16a-Hydroxy-17-acetoxy-19-kauranal)


  Mrv2104 05262309222D          

 26 29  0  0  0  0            999 V2000
   -2.8853    0.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8853   -0.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710   -1.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4580   -0.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4580    0.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438   -1.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -0.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310    0.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806    1.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310    1.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438    1.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4580    0.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7581   -1.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839   -1.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4097   -1.7987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641    0.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948    0.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9797    1.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9797    0.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9797   -0.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954   -0.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954   -1.6722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4097   -0.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  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
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
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3D MOL for NP0336553 (ent-16a-Hydroxy-17-acetoxy-19-kauranal)

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3D SDF for NP0336553 (ent-16a-Hydroxy-17-acetoxy-19-kauranal)

  Mrv2104 05262309222D          

 26 29  0  0  0  0            999 V2000
   -2.8853    0.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8853   -0.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710   -1.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4580   -0.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4580    0.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438   -1.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -0.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310    0.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806    1.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310    1.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438    1.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4580    0.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7581   -1.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839   -1.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4097   -1.7987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641    0.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948    0.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9797    1.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9797    0.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9797   -0.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954   -0.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954   -1.6722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4097   -0.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  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
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336553

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCC1(O)CC23CC1CCC2C1(C)CCCC(C)(C=O)C1CC3

> <INCHI_IDENTIFIER>
InChI=1/C22H34O4/c1-15(24)26-14-22(25)12-21-10-7-17-19(2,13-23)8-4-9-20(17,3)18(21)6-5-16(22)11-21/h13,16-18,25H,4-12,14H2,1-3H3

> <INCHI_KEY>
FCHGRGOUMXZTFS-UHFFFAOYNA-N

> <FORMULA>
C22H34O4

> <MOLECULAR_WEIGHT>
362.51

> <EXACT_MASS>
362.245709575

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
41.08744573526143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{5-formyl-14-hydroxy-5,9-dimethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecan-14-yl}methyl acetate

> <JCHEM_LOGP>
3.0758685416666687

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.752230213691343

> <JCHEM_PKA_STRONGEST_BASIC>
-3.344574504531406

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
99.03799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
{5-formyl-14-hydroxy-5,9-dimethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecan-14-yl}methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336553 (ent-16a-Hydroxy-17-acetoxy-19-kauranal)
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PDB for NP0336553 (ent-16a-Hydroxy-17-acetoxy-19-kauranal)
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      -5.386   0.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.386  -1.251   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.053  -2.022   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.722  -1.251   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.722   0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.053   1.058   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.388  -2.022   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.058  -1.251   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.058   0.290   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.388   1.058   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.270   1.058   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.270   2.592   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.058   3.358   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.388   2.592   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.722   1.832   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.282  -3.358   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.823  -3.358   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.365  -3.358   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.360   1.503   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.484   0.290   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.695   2.273   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.695   0.732   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.695  -0.809   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.031  -1.580   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.031  -3.121   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.365  -0.809   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   16   17                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   15                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   20                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15    5                                                            
CONECT   16    3                                                            
CONECT   17    3   18                                                       
CONECT   18   17                                                            
CONECT   19   12   20   21   22                                             
CONECT   20    9   19                                                       
CONECT   21   19                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

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3D PDB for NP0336553 (ent-16a-Hydroxy-17-acetoxy-19-kauranal)
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SMILES for NP0336553 (ent-16a-Hydroxy-17-acetoxy-19-kauranal)
CC(=O)OCC1(O)CC23CC1CCC2C1(C)CCCC(C)(C=O)C1CC3
Download
INCHI for NP0336553 (ent-16a-Hydroxy-17-acetoxy-19-kauranal)
InChI=1/C22H34O4/c1-15(24)26-14-22(25)12-21-10-7-17-19(2,13-23)8-4-9-20(17,3)18(21)6-5-16(22)11-21/h13,16-18,25H,4-12,14H2,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC22H34O4
Average Mass362.5100 Da
Monoisotopic Mass362.24571 Da
IUPAC Name{5-formyl-14-hydroxy-5,9-dimethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecan-14-yl}methyl acetate
Traditional Name{5-formyl-14-hydroxy-5,9-dimethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecan-14-yl}methyl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OCC1(O)CC23CC1CCC2C1(C)CCCC(C)(C=O)C1CC3
InChI Identifier
InChI=1/C22H34O4/c1-15(24)26-14-22(25)12-21-10-7-17-19(2,13-23)8-4-9-20(17,3)18(21)6-5-16(22)11-21/h13,16-18,25H,4-12,14H2,1-3H3
InChI KeyFCHGRGOUMXZTFS-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP3.08ChemAxon
pKa (Strongest Acidic)13.75ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity99.04 m³·mol⁻¹ChemAxon
Polarizability41.09 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
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