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Showing NP-Card for Serratol (NP0338307)

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Record Information
Version2.0
Created at2024-09-11 14:50:07 UTC
Updated at2024-09-11 14:50:07 UTC
NP-MRD IDNP0338307
Secondary Accession NumbersNone
Natural Product Identification
Common NameSerratol
DescriptionSerratol belongs to the class of organic compounds known as cembrane diterpenoids. These are diterpenoids with a structure based a cembrane skeleton, which is characterized by the presence of an isopropyl group at C-1 and by three symmetrically disposed methyl groups a the t C-4, -8 and -12 positions. Based on a literature review very few articles have been published on Serratol.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338307 (Serratol)


  Mrv2104 05262317222D          

 21 21  0  0  0  0            999 V2000
    1.4916    2.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843   -2.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9880    0.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1641    0.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1733   -1.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935   -1.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807   -1.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028   -0.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678   -0.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991    0.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1917    0.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788    1.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    1.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1954    0.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5696    0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872    2.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17  8  2  0  0  0  0
 17  9  1  0  0  0  0
 18  4  1  0  0  0  0
 18 10  1  0  0  0  0
 18 12  2  0  0  0  0
 19  5  1  0  0  0  0
 19 11  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 20  1  0  0  0  0
M  END
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3D MOL for NP0338307 (Serratol)

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3D SDF for NP0338307 (Serratol)

  Mrv2104 05262317222D          

 21 21  0  0  0  0            999 V2000
    1.4916    2.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843   -2.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9880    0.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1641    0.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1733   -1.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935   -1.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807   -1.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028   -0.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678   -0.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991    0.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1917    0.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788    1.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    1.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1954    0.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5696    0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872    2.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17  8  2  0  0  0  0
 17  9  1  0  0  0  0
 18  4  1  0  0  0  0
 18 10  1  0  0  0  0
 18 12  2  0  0  0  0
 19  5  1  0  0  0  0
 19 11  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338307

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1(O)CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/C1

> <INCHI_IDENTIFIER>
InChI=1/C20H34O/c1-16(2)20(21)14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,16,21H,6-7,9-10,13-15H2,1-5H3/b17-8-,18-12-,19-11-

> <INCHI_KEY>
ZVWXZFYWLABNOW-XBMWAWDJNA-N

> <FORMULA>
C20H34O

> <MOLECULAR_WEIGHT>
290.491

> <EXACT_MASS>
290.260965715

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
36.21211300025362

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z,7Z,11Z)-4,8,12-trimethyl-1-(propan-2-yl)cyclotetradeca-3,7,11-trien-1-ol

> <JCHEM_LOGP>
5.6496335176666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4126068847666833

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
95.9131

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3Z,7Z,11Z)-1-isopropyl-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338307 (Serratol)
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PDB for NP0338307 (Serratol)
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       2.784   5.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.799   3.220   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.704  -4.656   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.844   1.110   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.773   1.110   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.485  -1.239   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.923  -2.521   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.855  -2.734   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.444  -2.093   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.005  -0.812   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.033  -1.453   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.745   1.751   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.184   0.469   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.225   1.323   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.814   1.964   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.306   3.538   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.334  -3.161   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.365   0.683   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.663   0.042   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.334   2.391   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.709   3.885   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4   18                                                            
CONECT    5   19                                                            
CONECT    6    8   10                                                       
CONECT    7    9   11                                                       
CONECT    8    6   17                                                       
CONECT    9    7   17                                                       
CONECT   10    6   18                                                       
CONECT   11    7   19                                                       
CONECT   12   14   18                                                       
CONECT   13   15   19                                                       
CONECT   14   12   20                                                       
CONECT   15   13   20                                                       
CONECT   16    1    2   20                                                  
CONECT   17    3    8    9                                                  
CONECT   18    4   10   12                                                  
CONECT   19    5   11   13                                                  
CONECT   20   14   15   16   21                                             
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

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3D PDB for NP0338307 (Serratol)
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SMILES for NP0338307 (Serratol)
CC(C)C1(O)CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/C1
Download
INCHI for NP0338307 (Serratol)
InChI=1/C20H34O/c1-16(2)20(21)14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,16,21H,6-7,9-10,13-15H2,1-5H3/b17-8-,18-12-,19-11-
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SynonymsNot Available
Chemical FormulaC20H34O
Average Mass290.4910 Da
Monoisotopic Mass290.26097 Da
IUPAC Name(3Z,7Z,11Z)-4,8,12-trimethyl-1-(propan-2-yl)cyclotetradeca-3,7,11-trien-1-ol
Traditional Name(3Z,7Z,11Z)-1-isopropyl-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-ol
CAS Registry NumberNot Available
SMILES
CC(C)C1(O)CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/C1
InChI Identifier
InChI=1/C20H34O/c1-16(2)20(21)14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,16,21H,6-7,9-10,13-15H2,1-5H3/b17-8-,18-12-,19-11-
InChI KeyZVWXZFYWLABNOW-XBMWAWDJNA-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 cembrane diterpenoids. These are diterpenoids with a structure based a cembrane skeleton, which is characterized by the presence of an isopropyl group at C-1 and by three symmetrically disposed methyl groups a the t C-4, -8 and -12 positions.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassDiterpenoids  
Direct ParentCembrane diterpenoids  
Alternative Parents
Substituents
  • Cembrane diterpenoid
    • 

  • Tertiary alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic 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
logP5.65ChemAxon
pKa (Strongest Basic)-0.41ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity95.91 m³·mol⁻¹ChemAxon
Polarizability36.21 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
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