Np mrd loader

Showing NP-Card for Lepidiumsesterterpenol (NP0336760)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 07:43:02 UTC
Updated at2024-09-11 07:43:02 UTC
NP-MRD IDNP0336760
Secondary Accession NumbersNone
Natural Product Identification
Common NameLepidiumsesterterpenol
Description Based on a literature review very few articles have been published on Lepidiumsesterterpenol.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336760 (Lepidiumsesterterpenol)


  Mrv2104 05262310152D          

 27 26  0  0  0  0            999 V2000
    5.8776   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6974   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5704   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2684   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9829   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3954   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 10  2  0  0  0  0
 18 17  1  0  0  0  0
 19 11  1  0  0  0  0
 20  2  1  0  0  0  0
 20  8  1  0  0  0  0
 20 12  1  0  0  0  0
 21  3  1  0  0  0  0
 21 13  1  0  0  0  0
 21 15  1  0  0  0  0
 22  4  1  0  0  0  0
 22 14  1  0  0  0  0
 22 17  1  0  0  0  0
 23  5  1  0  0  0  0
 23 16  1  0  0  0  0
 24 18  1  0  0  0  0
 24 23  1  0  0  0  0
 25  6  1  0  0  0  0
 25  7  1  0  0  0  0
 25 19  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
M  END
Download

3D MOL for NP0336760 (Lepidiumsesterterpenol)

Download
3D SDF for NP0336760 (Lepidiumsesterterpenol)

  Mrv2104 05262310152D          

 27 26  0  0  0  0            999 V2000
    5.8776   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6974   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5704   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2684   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9829   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3954   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 10  2  0  0  0  0
 18 17  1  0  0  0  0
 19 11  1  0  0  0  0
 20  2  1  0  0  0  0
 20  8  1  0  0  0  0
 20 12  1  0  0  0  0
 21  3  1  0  0  0  0
 21 13  1  0  0  0  0
 21 15  1  0  0  0  0
 22  4  1  0  0  0  0
 22 14  1  0  0  0  0
 22 17  1  0  0  0  0
 23  5  1  0  0  0  0
 23 16  1  0  0  0  0
 24 18  1  0  0  0  0
 24 23  1  0  0  0  0
 25  6  1  0  0  0  0
 25  7  1  0  0  0  0
 25 19  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336760

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C\C=C\C(C)C(O)CCC(C)CCCC(C)CCCC(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1/C25H50O2/c1-8-20(2)12-10-16-23(5)24(26)18-17-22(4)14-9-13-21(3)15-11-19-25(6,7)27/h10,16,20-24,26-27H,8-9,11-15,17-19H2,1-7H3/b16-10+

> <INCHI_KEY>
LVOIAUYYMRCVLX-MHWRWJLKNA-N

> <FORMULA>
C25H50O2

> <MOLECULAR_WEIGHT>
382.673

> <EXACT_MASS>
382.38108085

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
50.56162351664273

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(15E)-2,6,10,14,18-pentamethylicos-15-ene-2,13-diol

> <JCHEM_LOGP>
7.648393545666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.97558302517228

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.530768512176106

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8453254853004701

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
121.11039999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(15E)-2,6,10,14,18-pentamethylicos-15-ene-2,13-diol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336760 (Lepidiumsesterterpenol)
Download
PDB for NP0336760 (Lepidiumsesterterpenol)
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      10.972  -5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.304  -6.875   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.700  -6.875   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.365  -6.875   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.969  -6.875   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.368  -6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.265  -6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.638  -4.565   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.033  -5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.637  -5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.367  -5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.971  -4.565   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.366  -4.565   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.699  -4.565   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.034  -4.565   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.303  -4.565   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.032  -4.565   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.302  -5.335   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -11.701  -4.565   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.304  -5.335   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.700  -5.335   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.365  -5.335   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.969  -5.335   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.636  -4.565   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -13.035  -5.335   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.636  -3.025   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -13.805  -4.001   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5   23                                                            
CONECT    6   25                                                            
CONECT    7   25                                                            
CONECT    8    1   20                                                       
CONECT    9   13   14                                                       
CONECT   10   12   16                                                       
CONECT   11   15   19                                                       
CONECT   12   10   20                                                       
CONECT   13    9   21                                                       
CONECT   14    9   22                                                       
CONECT   15   11   21                                                       
CONECT   16   10   23                                                       
CONECT   17   18   22                                                       
CONECT   18   17   24                                                       
CONECT   19   11   25                                                       
CONECT   20    2    8   12                                                  
CONECT   21    3   13   15                                                  
CONECT   22    4   14   17                                                  
CONECT   23    5   16   24                                                  
CONECT   24   18   23   26                                                  
CONECT   25    6    7   19   27                                             
CONECT   26   24                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END

Download
3D PDB for NP0336760 (Lepidiumsesterterpenol)
Download
SMILES for NP0336760 (Lepidiumsesterterpenol)
CCC(C)C\C=C\C(C)C(O)CCC(C)CCCC(C)CCCC(C)(C)O
Download
INCHI for NP0336760 (Lepidiumsesterterpenol)
InChI=1/C25H50O2/c1-8-20(2)12-10-16-23(5)24(26)18-17-22(4)14-9-13-21(3)15-11-19-25(6,7)27/h10,16,20-24,26-27H,8-9,11-15,17-19H2,1-7H3/b16-10+
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC25H50O2
Average Mass382.6730 Da
Monoisotopic Mass382.38108 Da
IUPAC Name(15E)-2,6,10,14,18-pentamethylicos-15-ene-2,13-diol
Traditional Name(15E)-2,6,10,14,18-pentamethylicos-15-ene-2,13-diol
CAS Registry NumberNot Available
SMILES
CCC(C)C\C=C\C(C)C(O)CCC(C)CCCC(C)CCCC(C)(C)O
InChI Identifier
InChI=1/C25H50O2/c1-8-20(2)12-10-16-23(5)24(26)18-17-22(4)14-9-13-21(3)15-11-19-25(6,7)27/h10,16,20-24,26-27H,8-9,11-15,17-19H2,1-7H3/b16-10+
InChI KeyLVOIAUYYMRCVLX-MHWRWJLKNA-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
logP7.65ChemAxon
pKa (Strongest Acidic)18.53ChemAxon
pKa (Strongest Basic)-0.85ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity121.11 m³·mol⁻¹ChemAxon
Polarizability50.56 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
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