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Showing NP-Card for Camelliol A (NP0336610)

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Record Information
Version2.0
Created at2024-09-11 07:04:29 UTC
Updated at2024-09-11 07:04:29 UTC
NP-MRD IDNP0336610
Secondary Accession NumbersNone
Natural Product Identification
Common NameCamelliol A
Description Based on a literature review very few articles have been published on Camelliol A.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336610 (Camelliol A)


  Mrv2104 05262309362D          

 31 33  0  0  0  0            999 V2000
    0.0000   -2.4750    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
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966   -4.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269   -5.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
   -0.7145   -5.3625    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   -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
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    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
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 21  1  1  0  0  0  0
 21 10  2  0  0  0  0
 21 12  1  0  0  0  0
 22  2  1  0  0  0  0
 22 16  1  0  0  0  0
 23  3  1  0  0  0  0
 23 13  2  0  0  0  0
 24 11  1  0  0  0  0
 24 22  2  0  0  0  0
 25 14  1  0  0  0  0
 25 23  1  0  0  0  0
 26 20  1  0  0  0  0
 26 24  1  0  0  0  0
 27 15  1  0  0  0  0
 28  4  1  0  0  0  0
 28  5  1  0  0  0  0
 28 18  1  0  0  0  0
 28 20  1  0  0  0  0
 29  6  1  0  0  0  0
 29  7  1  0  0  0  0
 29 25  1  0  0  0  0
 29 27  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 26  1  0  0  0  0
 31 27  1  0  0  0  0
M  END
Download

3D MOL for NP0336610 (Camelliol A)

Download
3D SDF for NP0336610 (Camelliol A)

  Mrv2104 05262309362D          

 31 33  0  0  0  0            999 V2000
    0.0000   -2.4750    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
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966   -4.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269   -5.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
   -0.7145   -5.3625    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   -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
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    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
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 21  1  1  0  0  0  0
 21 10  2  0  0  0  0
 21 12  1  0  0  0  0
 22  2  1  0  0  0  0
 22 16  1  0  0  0  0
 23  3  1  0  0  0  0
 23 13  2  0  0  0  0
 24 11  1  0  0  0  0
 24 22  2  0  0  0  0
 25 14  1  0  0  0  0
 25 23  1  0  0  0  0
 26 20  1  0  0  0  0
 26 24  1  0  0  0  0
 27 15  1  0  0  0  0
 28  4  1  0  0  0  0
 28  5  1  0  0  0  0
 28 18  1  0  0  0  0
 28 20  1  0  0  0  0
 29  6  1  0  0  0  0
 29  7  1  0  0  0  0
 29 25  1  0  0  0  0
 29 27  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 26  1  0  0  0  0
 31 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336610

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(CCC1C(C)=CCC(O)C1(C)C)=C/CCC1=C(C)CCC2(C)CCC(C)(C)CC12

> <INCHI_IDENTIFIER>
InChI=1/C30H50O/c1-21(12-14-25-23(3)13-15-27(31)29(25,6)7)10-9-11-24-22(2)16-17-30(8)19-18-28(4,5)20-26(24)30/h10,13,25-27,31H,9,11-12,14-20H2,1-8H3/b21-10+

> <INCHI_KEY>
HRQSDUTTZIHWJQ-UFFVCSGVNA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.729

> <EXACT_MASS>
426.38616623

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
54.78238789433259

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(3E)-6-(2,4a,7,7-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-3-methylhex-3-en-1-yl]-4,6,6-trimethylcyclohex-3-en-1-ol

> <JCHEM_LOGP>
8.066890056

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.39842453918295

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8749291065613765

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
137.37519999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-[(3E)-6-(2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl)-3-methylhex-3-en-1-yl]-4,6,6-trimethylcyclohex-3-en-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0336610 (Camelliol A)
Download
PDB for NP0336610 (Camelliol A)
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       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.519   0.267   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.529  -1.447   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.860  -8.563   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.850 -10.277   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4   28                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7   29                                                            
CONECT    8   30                                                            
CONECT    9   10   11                                                       
CONECT   10    9   21                                                       
CONECT   11    9   24                                                       
CONECT   12   14   21                                                       
CONECT   13   15   23                                                       
CONECT   14   12   25                                                       
CONECT   15   13   27                                                       
CONECT   16   17   22                                                       
CONECT   17   16   30                                                       
CONECT   18   19   28                                                       
CONECT   19   18   30                                                       
CONECT   20   26   28                                                       
CONECT   21    1   10   12                                                  
CONECT   22    2   16   24                                                  
CONECT   23    3   13   25                                                  
CONECT   24   11   22   26                                                  
CONECT   25   14   23   29                                                  
CONECT   26   20   24   30                                                  
CONECT   27   15   29   31                                                  
CONECT   28    4    5   18   20                                             
CONECT   29    6    7   25   27                                             
CONECT   30    8   17   19   26                                             
CONECT   31   27                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

Download
3D PDB for NP0336610 (Camelliol A)
Download
SMILES for NP0336610 (Camelliol A)
C\C(CCC1C(C)=CCC(O)C1(C)C)=C/CCC1=C(C)CCC2(C)CCC(C)(C)CC12
Download
INCHI for NP0336610 (Camelliol A)
InChI=1/C30H50O/c1-21(12-14-25-23(3)13-15-27(31)29(25,6)7)10-9-11-24-22(2)16-17-30(8)19-18-28(4,5)20-26(24)30/h10,13,25-27,31H,9,11-12,14-20H2,1-8H3/b21-10+
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View in JSmol
SynonymsNot Available
Chemical FormulaC30H50O
Average Mass426.7290 Da
Monoisotopic Mass426.38617 Da
IUPAC Name5-[(3E)-6-(2,4a,7,7-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-3-methylhex-3-en-1-yl]-4,6,6-trimethylcyclohex-3-en-1-ol
Traditional Name5-[(3E)-6-(2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl)-3-methylhex-3-en-1-yl]-4,6,6-trimethylcyclohex-3-en-1-ol
CAS Registry NumberNot Available
SMILES
C\C(CCC1C(C)=CCC(O)C1(C)C)=C/CCC1=C(C)CCC2(C)CCC(C)(C)CC12
InChI Identifier
InChI=1/C30H50O/c1-21(12-14-25-23(3)13-15-27(31)29(25,6)7)10-9-11-24-22(2)16-17-30(8)19-18-28(4,5)20-26(24)30/h10,13,25-27,31H,9,11-12,14-20H2,1-8H3/b21-10+
InChI KeyHRQSDUTTZIHWJQ-UFFVCSGVNA-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
logP8.07ChemAxon
pKa (Strongest Acidic)19.4ChemAxon
pKa (Strongest Basic)-0.87ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity137.38 m³·mol⁻¹ChemAxon
Polarizability54.78 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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