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Showing NP-Card for Camelliol B (NP0337729)

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Record Information
Version2.0
Created at2024-09-11 12:07:37 UTC
Updated at2024-09-11 12:07:37 UTC
NP-MRD IDNP0337729
Secondary Accession NumbersNone
Natural Product Identification
Common NameCamelliol B
DescriptionCamelliol B belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review very few articles have been published on Camelliol B.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337729 (Camelliol B)


  Mrv2104 05262314392D          

 31 32  0  0  0  0            999 V2000
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 10  1  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 23  3  1  0  0  0  0
 23 11  2  0  0  0  0
 23 14  1  0  0  0  0
 24  4  1  0  0  0  0
 24 12  1  0  0  0  0
 25  5  1  0  0  0  0
 25 16  1  0  0  0  0
 26 15  1  0  0  0  0
 26 22  2  0  0  0  0
 26 24  1  0  0  0  0
 27 13  1  0  0  0  0
 27 25  2  0  0  0  0
 28 21  1  0  0  0  0
 28 27  1  0  0  0  0
 29  6  1  0  0  0  0
 29  7  1  0  0  0  0
 29 18  1  0  0  0  0
 29 21  1  0  0  0  0
 30  8  1  0  0  0  0
 30 17  1  0  0  0  0
 30 19  1  0  0  0  0
 30 28  1  0  0  0  0
 31 20  1  0  0  0  0
M  END
Download

3D MOL for NP0337729 (Camelliol B)

Download
3D SDF for NP0337729 (Camelliol B)

  Mrv2104 05262314392D          

 31 32  0  0  0  0            999 V2000
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 10  1  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 23  3  1  0  0  0  0
 23 11  2  0  0  0  0
 23 14  1  0  0  0  0
 24  4  1  0  0  0  0
 24 12  1  0  0  0  0
 25  5  1  0  0  0  0
 25 16  1  0  0  0  0
 26 15  1  0  0  0  0
 26 22  2  0  0  0  0
 26 24  1  0  0  0  0
 27 13  1  0  0  0  0
 27 25  2  0  0  0  0
 28 21  1  0  0  0  0
 28 27  1  0  0  0  0
 29  6  1  0  0  0  0
 29  7  1  0  0  0  0
 29 18  1  0  0  0  0
 29 21  1  0  0  0  0
 30  8  1  0  0  0  0
 30 17  1  0  0  0  0
 30 19  1  0  0  0  0
 30 28  1  0  0  0  0
 31 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337729

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCCO)C(CC\C(C)=C\CCC1=C(C)CCC2(C)CCC(C)(C)CC12)=C(C)C

> <INCHI_IDENTIFIER>
InChI=1/C30H52O/c1-22(2)26(24(4)12-10-20-31)15-14-23(3)11-9-13-27-25(5)16-17-30(8)19-18-29(6,7)21-28(27)30/h11,24,28,31H,9-10,12-21H2,1-8H3/b23-11+

> <INCHI_KEY>
KIXZDOGILWAHJH-FOKLQQMPNA-N

> <FORMULA>
C30H52O

> <MOLECULAR_WEIGHT>
428.745

> <EXACT_MASS>
428.401816294

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
55.9768387795609

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8E)-11-(2,4a,7,7-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-4,8-dimethyl-5-(propan-2-ylidene)undec-8-en-1-ol

> <JCHEM_LOGP>
8.425612129333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.855589982612845

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9871649416051411

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
139.44989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(8E)-11-(2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl)-4,8-dimethyl-5-(propan-2-ylidene)undec-8-en-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0337729 (Camelliol B)
Download
PDB for NP0337729 (Camelliol B)
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       6.668  13.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.517   1.273   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.527   2.987   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      14.671  11.550   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5   25                                                            
CONECT    6   29                                                            
CONECT    7   29                                                            
CONECT    8   30                                                            
CONECT    9   11   13                                                       
CONECT   10   12   20                                                       
CONECT   11    9   23                                                       
CONECT   12   10   24                                                       
CONECT   13    9   27                                                       
CONECT   14   15   23                                                       
CONECT   15   14   26                                                       
CONECT   16   17   25                                                       
CONECT   17   16   30                                                       
CONECT   18   19   29                                                       
CONECT   19   18   30                                                       
CONECT   20   10   31                                                       
CONECT   21   28   29                                                       
CONECT   22    1    2   26                                                  
CONECT   23    3   11   14                                                  
CONECT   24    4   12   26                                                  
CONECT   25    5   16   27                                                  
CONECT   26   15   22   24                                                  
CONECT   27   13   25   28                                                  
CONECT   28   21   27   30                                                  
CONECT   29    6    7   18   21                                             
CONECT   30    8   17   19   28                                             
CONECT   31   20                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

Download
3D PDB for NP0337729 (Camelliol B)
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SMILES for NP0337729 (Camelliol B)
CC(CCCO)C(CC\C(C)=C\CCC1=C(C)CCC2(C)CCC(C)(C)CC12)=C(C)C
Download
INCHI for NP0337729 (Camelliol B)
InChI=1/C30H52O/c1-22(2)26(24(4)12-10-20-31)15-14-23(3)11-9-13-27-25(5)16-17-30(8)19-18-29(6,7)21-28(27)30/h11,24,28,31H,9-10,12-21H2,1-8H3/b23-11+
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View in JSmol
SynonymsNot Available
Chemical FormulaC30H52O
Average Mass428.7450 Da
Monoisotopic Mass428.40182 Da
IUPAC Name(8E)-11-(2,4a,7,7-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-4,8-dimethyl-5-(propan-2-ylidene)undec-8-en-1-ol
Traditional Name(8E)-11-(2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl)-4,8-dimethyl-5-(propan-2-ylidene)undec-8-en-1-ol
CAS Registry NumberNot Available
SMILES
CC(CCCO)C(CC\C(C)=C\CCC1=C(C)CCC2(C)CCC(C)(C)CC12)=C(C)C
InChI Identifier
InChI=1/C30H52O/c1-22(2)26(24(4)12-10-20-31)15-14-23(3)11-9-13-27-25(5)16-17-30(8)19-18-29(6,7)21-28(27)30/h11,24,28,31H,9-10,12-21H2,1-8H3/b23-11+
InChI KeyKIXZDOGILWAHJH-FOKLQQMPNA-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 diterpenoids. These are terpene compounds formed by four isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassDiterpenoids  
Direct ParentDiterpenoids  
Alternative Parents
Substituents
  • Diterpenoid
    • 

  • Long chain fatty alcohol
    • 

  • Fatty alcohol
    • 

  • Fatty acyl
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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
logP8.43ChemAxon
pKa (Strongest Acidic)16.86ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity139.45 m³·mol⁻¹ChemAxon
Polarizability55.98 ųChemAxon
Number of Rings2ChemAxon
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 References