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Showing NP-Card for Cuminyl acetate (NP0075238)

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Record Information
Version2.0
Created at2022-04-28 20:32:48 UTC
Updated at2022-04-28 20:32:48 UTC
NP-MRD IDNP0075238
Secondary Accession NumbersNone
Natural Product Identification
Common NameCuminyl acetate
DescriptionCuminyl acetate belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Cuminyl acetate is found in Rhodiola rosea L. . Cuminyl acetate was first documented in 2008 (PMID: 18810640). Based on a literature review a small amount of articles have been published on Cuminyl acetate (PMID: 24919477).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0075238 (Cuminyl acetate)


  Mrv1652304282222322D          

 14 14  0  0  0  0            999 V2000
    1.4289    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
   -0.0000    0.0000    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    0.0000    2.4750    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   -1.6500    0.0000 O   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   -2.8875    0.0000 O   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  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
Download

3D MOL for NP0075238 (Cuminyl acetate)

     RDKit          3D

 30 30  0  0  0  0  0  0  0  0999 V2000
    5.4276   -0.8300    0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5189    0.0040   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9526    0.8052   -1.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428   -0.0838   -0.1695 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2398    0.6832   -0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8455    0.3672   -0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250   -0.5685    0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544   -0.8748    0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7493   -0.2597    0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1366   -0.6074    0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8083    0.6334    1.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8635   -1.1694   -0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870    0.6581   -0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251    1.0022   -1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4192   -0.9548    0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5428   -0.4257    1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896   -1.8541    0.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111    1.7553   -0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3873    0.5508   -2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950   -1.0391    0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8214   -1.6159    1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0885   -1.3656    1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8858    0.4765    1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6609    1.4484    0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2768    0.9587    2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695   -1.9753   -0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0913   -1.6665   -1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3337   -0.3797   -1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226    1.1477   -1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0226    1.7297   -1.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10 12  1  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  6 14  1  0
 14 13  2  0
 13  9  1  0
 11 23  1  0
 11 24  1  0
 11 25  1  0
 10 22  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
  8 21  1  0
  7 20  1  0
  5 18  1  0
  5 19  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
 14 30  1  0
 13 29  1  0
M  END
Download

3D SDF for NP0075238 (Cuminyl acetate)


  Mrv1652304282222322D          

 14 14  0  0  0  0            999 V2000
    1.4289    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
   -0.0000    0.0000    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    0.0000    2.4750    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   -1.6500    0.0000 O   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   -2.8875    0.0000 O   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  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0075238

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1=CC=C(COC(C)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O2/c1-9(2)12-6-4-11(5-7-12)8-14-10(3)13/h4-7,9H,8H2,1-3H3

> <INCHI_KEY>
QBCRVYRADYXNOW-UHFFFAOYSA-N

> <FORMULA>
C12H16O2

> <MOLECULAR_WEIGHT>
192.258

> <EXACT_MASS>
192.115029755

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.29088227261264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[4-(propan-2-yl)phenyl]methyl acetate

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
2.8920306096666666

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.005728630658974

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
56.21620000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-isopropylphenyl)methyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0075238 (Cuminyl acetate)

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PDB for NP0075238 (Cuminyl acetate)
HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       2.667   0.000   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      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   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
HETATM   12  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    2   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

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3D PDB for NP0075238 (Cuminyl acetate)
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SMILES for NP0075238 (Cuminyl acetate)
CC(C)C1=CC=C(COC(C)=O)C=C1
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INCHI for NP0075238 (Cuminyl acetate)
InChI=1S/C12H16O2/c1-9(2)12-6-4-11(5-7-12)8-14-10(3)13/h4-7,9H,8H2,1-3H3
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View in JSmol
Synonyms
ValueSource
Cuminyl acetic acidGenerator
p-Isopropylbenzyl acetateMeSH
Chemical FormulaC12H16O2
Average Mass192.2580 Da
Monoisotopic Mass192.11503 Da
IUPAC Name[4-(propan-2-yl)phenyl]methyl acetate
Traditional Name(4-isopropylphenyl)methyl acetate
CAS Registry NumberNot Available
SMILES
CC(C)C1=CC=C(COC(C)=O)C=C1
InChI Identifier
InChI=1S/C12H16O2/c1-9(2)12-6-4-11(5-7-12)8-14-10(3)13/h4-7,9H,8H2,1-3H3
InChI KeyQBCRVYRADYXNOW-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Rhodiola roseaPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassMonoterpenoids  
Direct ParentAromatic monoterpenoids  
Alternative Parents
Substituents
  • P-cymene
    • 

  • Aromatic monoterpenoid
    • 

  • Benzyloxycarbonyl
    • 

  • Monocyclic monoterpenoid
    • 

  • Cumene
    • 

  • Phenylpropane
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic 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
logP3.46ALOGPS
logP2.89ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity56.22 m³·mol⁻¹ChemAxon
Polarizability22.29 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00036969  
Chemspider ID91239  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound100990  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Nickavar B, Adeli A, Nickavar A: Analyses of the essential oil from Bunium persicum fruit and its antioxidant constituents. J Oleo Sci. 2014;63(7):741-6. doi: 10.5650/jos.ess13168. Epub 2014 Jun 11. [PubMed:24919477  ] 
  2. Shahsavari N, Barzegar M, Sahari MA, Naghdibadi H: Antioxidant activity and chemical characterization of essential oil of Bunium persicum. Plant Foods Hum Nutr. 2008 Dec;63(4):183-8. doi: 10.1007/s11130-008-0091-y. [PubMed:18810640  ]