Showing NP-Card for DL-Camphor (NP0137521)

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Record Information
Version2.0
Created at2022-05-30 16:54:56 UTC
Updated at2022-05-30 16:54:56 UTC
NP-MRD IDNP0137521
Secondary Accession NumbersNone
Natural Product Identification
Common NameDL-Camphor
Description
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0137521 (DL-Camphor)

  Mrv0541 02241205512D          

 11 12  0  0  0  0            999 V2000
    1.6436    0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2526    0.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004   -1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -1.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094   -2.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087   -2.8206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
Download

3D MOL for NP0137521 (DL-Camphor)

     RDKit          3D

 27 28  0  0  0  0  0  0  0  0999 V2000
    1.3744   -0.1040    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534   -0.0699    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5721   -0.8548   -0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4591    1.3474   -0.4197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6104    1.7582    0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3178    0.4723    0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6911   -0.5398    0.0514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9039   -1.9382    0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0798   -0.1264   -1.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158   -0.6923   -1.9903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2764    1.0670   -1.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206   -0.7210    1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7382   -0.5051    2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366    0.9391    1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752   -0.7794   -1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6566   -0.6451   -0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603   -1.9440   -0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097    1.9886   -0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259    2.3231    1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3777    2.3825    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4092    0.5258    0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1478    0.2553    2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913   -2.0233    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378   -2.5575    0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808   -2.4421   -0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9465    1.9559   -1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560    0.9277   -2.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  2  0
  9 11  1  0
  7  2  1  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  6
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
 11 26  1  0
 11 27  1  0
M  END
Download

3D SDF for NP0137521 (DL-Camphor)

  Mrv0541 02241205512D          

 11 12  0  0  0  0            999 V2000
    1.6436    0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2526    0.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004   -1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -1.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094   -2.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087   -2.8206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137521

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)C2CCC1(C)C(=O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3

> <INCHI_KEY>
DSSYKIVIOFKYAU-UHFFFAOYSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.2334

> <EXACT_MASS>
152.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.732210253932752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.5529855899999996

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.485708558665737

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
44.492000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
camphor

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0137521 (DL-Camphor)

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PDB for NP0137521 (DL-Camphor)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.068   0.666   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.831  -0.250   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.472   0.474   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.129  -1.772   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.934  -2.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.252  -3.846   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.700  -3.117   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.698  -4.657   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.063  -3.808   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.563  -5.265   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.614  -2.641   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    7                                             
CONECT    3    2                                                            
CONECT    4    2    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8    9                                             
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    4                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END

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3D PDB for NP0137521 (DL-Camphor)
Download
SMILES for NP0137521 (DL-Camphor)
CC1(C)C2CCC1(C)C(=O)C2
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INCHI for NP0137521 (DL-Camphor)
InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3
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View in JSmol
Synonyms
ValueSource
2-BornanoneChEBI
2-CamphanoneChEBI
2-Keto-1,7,7-trimethylnorcamphaneChEBI
Formosa camphorChEBI
Gum camphorChEBI
Japan camphorChEBI
KampferChEBI
Laurel camphorChEBI
Root bark oilChEBI
Spirit OF camphorChEBI
CamphorKegg
DL-CamphorKegg
Camphor, (1S)-isomerMeSH
Camphor, (+-)-isomerMeSH
Camphor, (1R)-isomerMeSH
Chemical FormulaC10H16O
Average Mass152.2334 Da
Monoisotopic Mass152.12012 Da
IUPAC Name1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
Traditional Namecamphor
CAS Registry NumberNot Available
SMILES
CC1(C)C2CCC1(C)C(=O)C2
InChI Identifier
InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3
InChI KeyDSSYKIVIOFKYAU-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassMonoterpenoids  
Direct ParentBicyclic monoterpenoids  
Alternative Parents
Substituents
  • Bicyclic monoterpenoid
    • 

  • Bornane monoterpenoid
    • 

  • Ketone
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
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
logP2.85ALOGPS
logP2.55ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity44.49 m³·mol⁻¹ChemAxon
Polarizability17.73 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB009067  
KNApSAcK IDC00000135  
Chemspider IDNot Available
KEGG Compound IDC18369  
BioCyc IDCamphor  
BiGG IDNot Available
Wikipedia LinkCamphor  
METLIN IDNot Available
PubChem Compound2537  
PDB IDNot Available
ChEBI ID36773  
Good Scents IDNot Available
References
General References
  1. Darmanin S, Wismayer PS, Camilleri Podesta MT, Micallef MJ, Buhagiar JA: An extract from Ricinus communis L. leaves possesses cytotoxic properties and induces apoptosis in SK-MEL-28 human melanoma cells. Nat Prod Res. 2009;23(6):561-71. doi: 10.1080/14786410802228579. [PubMed:19384733  ] 
  2. Yang W, Bell SG, Wang H, Zhou W, Bartlam M, Wong LL, Rao Z: The structure of CYP101D2 unveils a potential path for substrate entry into the active site. Biochem J. 2011 Jan 1;433(1):85-93. doi: 10.1042/BJ20101017. [PubMed:20950270  ] 
  3. Prasad B, Rojubally A, Plettner E: Identification of camphor oxidation and reduction products in Pseudomonas putida: new activity of the cytochrome P450cam system. J Chem Ecol. 2011 Jun;37(6):657-67. doi: 10.1007/s10886-011-9959-7. Epub 2011 May 12. [PubMed:21562741  ] 
  4. Nikolic B, Mitic-Culafic D, Vukovic-Gacic B, Knezevic-Vukcevic J: Modulation of genotoxicity and DNA repair by plant monoterpenes camphor, eucalyptol and thujone in Escherichia coli and mammalian cells. Food Chem Toxicol. 2011 Sep;49(9):2035-45. doi: 10.1016/j.fct.2011.05.015. Epub 2011 May 19. [PubMed:21620923  ]