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Showing NP-Card for Anacyclin (NP0050654)

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Record Information
Version1.0
Created at2022-04-27 22:00:40 UTC
Updated at2022-04-27 22:00:40 UTC
NP-MRD IDNP0050654
Secondary Accession NumbersNone
Natural Product Identification
Common NameAnacyclin
Description Anacyclin is found in Achillea millefolium , Achillea nana, Achillea wilhelmsii and Anacyclus pyrethrum. It was first documented in 2014 (PMID: 24179026).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0050654 (Anacyclin)


  Mrv1652307242018432D          

  4  3  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
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3D MOL for NP0050654 (Anacyclin)

     RDKit          3D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.8964    0.1355    0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5858    0.0607   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5271   -0.0340    0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8847   -0.1140   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491   -0.5451   -0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2038    1.1987    0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7448   -0.1513    1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4510    0.8803   -1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5656   -0.9001   -1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5322    0.8155    1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3985   -0.9543    1.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1761    0.8329   -0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534   -0.9836   -0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6243   -0.2413    0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  2  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  4 14  1  0
M  END
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3D SDF for NP0050654 (Anacyclin)


  Mrv1652307242018432D          

  4  3  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0050654

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3

> <INCHI_KEY>
IJDNQMDRQITEOD-UHFFFAOYSA-N

> <FORMULA>
C4H10

> <MOLECULAR_WEIGHT>
58.1222

> <EXACT_MASS>
58.07825032

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
8.28362726181825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butane

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.242000562666666

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
20.206200000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0050654 (Anacyclin)

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PDB for NP0050654 (Anacyclin)
HEADER    PROTEIN                                 24-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUL-20         0                                  
HETATM    1  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END

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3D PDB for NP0050654 (Anacyclin)
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SMILES for NP0050654 (Anacyclin)
CCCC
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INCHI for NP0050654 (Anacyclin)
InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3
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View in JSmol
Synonyms
ValueSource
e 943aChEBI
e-943aChEBI
e943aChEBI
N-ButanChEBI
N-ButaneChEBI
N-C4H10ChEBI
R-600ChEBI
Chemical FormulaC4H10
Average Mass58.1222 Da
Monoisotopic Mass58.07825 Da
IUPAC Namebutane
Traditional Namebutane
CAS Registry NumberNot Available
SMILES
CCCC
InChI Identifier
InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3
InChI KeyIJDNQMDRQITEOD-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
Achillea millefoliumPlant
Achillea nanaPlant
Achillea wilhelmsiiPlant
Anacyclus pyrethrumPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms.
KingdomOrganic compounds  
Super ClassHydrocarbons  
ClassSaturated hydrocarbons  
Sub ClassAlkanes  
Direct ParentAlkanes  
Alternative ParentsNot Available
Substituents
  • Acyclic alkane
    • 

  • Alkane
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP2.81ALOGPS
logP2.24ChemAxon
logS-1.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity20.21 m³·mol⁻¹ChemAxon
Polarizability8.28 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDDB03689  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB000759  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkButane  
METLIN IDNot Available
PubChem Compound7843  
PDB IDNot Available
ChEBI ID37808  
Good Scents IDNot Available
References
General References
  1. McKee RH, Herron D, Saperstein M, Podhasky P, Hoffman GM, Roberts L: The toxicological properties of petroleum gases. Int J Toxicol. 2014 Jan-Feb;33(1 Suppl):28S-51S. doi: 10.1177/1091581813504225. Epub 2013 Oct 31. [PubMed:24179026  ]