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Showing NP-Card for Isocyclocitral (NP0337657)

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Record Information
Version2.0
Created at2024-09-11 11:48:21 UTC
Updated at2024-09-11 11:48:22 UTC
NP-MRD IDNP0337657
Secondary Accession NumbersNone
Natural Product Identification
Common NameIsocyclocitral
DescriptionIsocyclocitral belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group. Isocyclocitral was first documented in 2017 (PMID: 28348970). Based on a literature review a small amount of articles have been published on Isocyclocitral (PMID: 38460723) (PMID: 31369852).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337657 (Isocyclocitral)


  Mrv2104 05262314202D          

 11 11  0  0  0  0            999 V2000
    0.7145    2.0625    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
   -0.7145   -0.4125    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
    0.7145   -1.2375    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
    1.4289    0.0000    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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
M  END
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3D MOL for NP0337657 (Isocyclocitral)

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3D SDF for NP0337657 (Isocyclocitral)

  Mrv2104 05262314202D          

 11 11  0  0  0  0            999 V2000
    0.7145    2.0625    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
   -0.7145   -0.4125    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
    0.7145   -1.2375    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
    1.4289    0.0000    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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0337657

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC(C)=CC(C)C1C=O

> <INCHI_IDENTIFIER>
InChI=1/C10H16O/c1-7-4-8(2)10(6-11)9(3)5-7/h4,6,8-10H,5H2,1-3H3

> <INCHI_KEY>
YJSUCBQWLKRPDL-UHFFFAOYNA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.237

> <EXACT_MASS>
152.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.29572016258711

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde

> <JCHEM_LOGP>
2.187018058666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.435600377932992

> <JCHEM_PKA_STRONGEST_BASIC>
-7.039833538843818

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
47.41630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
vertonal

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337657 (Isocyclocitral)
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PDB for NP0337657 (Isocyclocitral)
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       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    7    8                                                       
CONECT    5    7    9                                                       
CONECT    6   10   11                                                       
CONECT    7    1    4    5                                                  
CONECT    8    2    4   10                                                  
CONECT    9    3    5   10                                                  
CONECT   10    6    8    9                                                  
CONECT   11    6                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0337657 (Isocyclocitral)
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SMILES for NP0337657 (Isocyclocitral)
CC1CC(C)=CC(C)C1C=O
Download
INCHI for NP0337657 (Isocyclocitral)
InChI=1/C10H16O/c1-7-4-8(2)10(6-11)9(3)5-7/h4,6,8-10H,5H2,1-3H3
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SynonymsNot Available
Chemical FormulaC10H16O
Average Mass152.2370 Da
Monoisotopic Mass152.12012 Da
IUPAC Name2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde
Traditional Namevertonal
CAS Registry NumberNot Available
SMILES
CC1CC(C)=CC(C)C1C=O
InChI Identifier
InChI=1/C10H16O/c1-7-4-8(2)10(6-11)9(3)5-7/h4,6,8-10H,5H2,1-3H3
InChI KeyYJSUCBQWLKRPDL-UHFFFAOYNA-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 organic oxides. These are organic compounds containing an oxide group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganic oxides  
Sub ClassNot Available
Direct ParentOrganic oxides  
Alternative Parents
Substituents
  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aldehyde
    • 

  • 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
logP2.19ChemAxon
pKa (Strongest Acidic)18.44ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.42 m³·mol⁻¹ChemAxon
Polarizability18.3 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
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
  1. Donthamsetty S, Forreryd A, Sterchele P, Huang X, Gradin R, Johansson H, Mattson U, Lee I, Api AM, Ladics G: GARDskin dose-response assay and its application in conducting Quantitative Risk Assessment (QRA) for fragrance materials using a Next Generation Risk Assessment (NGRA) framework. Regul Toxicol Pharmacol. 2024 May;149:105597. doi: 10.1016/j.yrtph.2024.105597.  Epub 2024 Mar 8. [PubMed:38460723  ] 
  2. Api AM, Belmonte F, Belsito D, Biserta S, Botelho D, Bruze M, Burton GA Jr, Buschmann J, Cancellieri MA, Dagli ML, Date M, Dekant W, Deodhar C, Fryer AD, Gadhia S, Jones L, Joshi K, Lapczynski A, Lavelle M, Liebler DC, Na M, O'Brien D, Patel A, Penning TM, Ritacco G, Rodriguez-Ropero F, Romine J, Sadekar N, Salvito D, Schultz TW, Sipes IG, Sullivan G, Thakkar Y, Tokura Y, Tsang S: RIFM fragrance ingredient safety assessment, isocyclocitral, CAS Registry number 1335-66-6. Food Chem Toxicol. 2019 Dec;134 Suppl 1:110709. doi: 10.1016/j.fct.2019.110709.  Epub 2019 Jul 29. [PubMed:31369852  ] 
  3. Rahamooz Haghighi S, Asadi MH, Akrami H, Baghizadeh A: Anti-carcinogenic and anti-angiogenic properties of the extracts of Acorus calamus on gastric cancer cells. Avicenna J Phytomed. 2017 Mar-Apr;7(2):145-156. [PubMed:28348970  ]