Np mrd loader

Showing NP-Card for Ochrocarpin B (NP0001507)

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Record Information
Version2.0
Created at2020-08-20 19:12:03 UTC
Updated at2021-08-19 23:59:10 UTC
NP-MRD IDNP0001507
Secondary Accession NumbersNone
Natural Product Identification
Common NameOchrocarpin B
DescriptionHumulene epoxide I, also known as aethan or methylmethane, 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. Humulene epoxide I exists in all living organisms, ranging from bacteria to humans. Humulene epoxide I is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Ochrocarpin B is found in Ochrocarpos punctatus. Ochrocarpin B was first documented in 2003 (PMID: 12826252). Based on a literature review a small amount of articles have been published on Humulene epoxide I (PMID: 14664856) (PMID: 16236899) (PMID: 23843295) (PMID: 15941303).
Structure
Data?1628564089
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0001507 (Ochrocarpin B)


  Mrv1652306032000052D          

  2  1  0  0  0  0            999 V2000
    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
M  END
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3D MOL for NP0001507 (Ochrocarpin B)

NP0001507
     RDKit          3D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.7362    0.0042   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618    0.0345    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -0.2333    0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949    0.9490   -0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0900   -0.8350   -0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466    0.1029    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2102    0.8917   -0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1819   -0.9139   -0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  0
M  END
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3D SDF for NP0001507 (Ochrocarpin B)


  Mrv1652306032000052D          

  2  1  0  0  0  0            999 V2000
    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
M  END
> <DATABASE_ID>
NP0001507

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC

> <INCHI_IDENTIFIER>
InChI=1S/C2H6/c1-2/h1-2H3

> <INCHI_KEY>
OTMSDBZUPAUEDD-UHFFFAOYSA-N

> <FORMULA>
C2H6

> <MOLECULAR_WEIGHT>
30.069

> <EXACT_MASS>
30.046950192

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
4.464031019314363

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethane

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.3528632326666667

> <ALOGPS_LOGS>
0.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
11.0042

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0001507 (Ochrocarpin B)

NP0001507
     RDKit          3D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.7362    0.0042   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618    0.0345    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -0.2333    0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949    0.9490   -0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0900   -0.8350   -0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466    0.1029    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2102    0.8917   -0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1819   -0.9139   -0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  0
M  END
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PDB for NP0001507 (Ochrocarpin B)

HEADER    PROTEIN                                 03-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-20         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1                                                            
MASTER        0    0    0    0    0    0    0    0    2    0    2    0
END
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3D PDB for NP0001507 (Ochrocarpin B)

COMPND    NP0001507
HETATM    1  C1  UNL     1       0.736   0.004  -0.053  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.762   0.034   0.017  1.00  0.00           C  
HETATM    3  H1  UNL     1       1.180  -0.233   0.954  1.00  0.00           H  
HETATM    4  H2  UNL     1       1.195   0.949  -0.365  1.00  0.00           H  
HETATM    5  H3  UNL     1       1.090  -0.835  -0.710  1.00  0.00           H  
HETATM    6  H4  UNL     1      -1.047   0.103   1.086  1.00  0.00           H  
HETATM    7  H5  UNL     1      -1.210   0.892  -0.519  1.00  0.00           H  
HETATM    8  H6  UNL     1      -1.182  -0.914  -0.409  1.00  0.00           H  
CONECT    1    2    3    4    5
CONECT    2    6    7    8
END
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SMILES for NP0001507 (Ochrocarpin B)

CC
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INCHI for NP0001507 (Ochrocarpin B)

InChI=1S/C2H6/c1-2/h1-2H3
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View in JSmol
Synonyms
ValueSource
AethanChEBI
BimethylChEBI
C2H6ChEBI
CH3-CH3ChEBI
DimethylChEBI
EthanChEBI
Ethyl hydrideChEBI
MethylmethaneChEBI
R-170ChEBI
EthaneHMDB
Chemical FormulaC2H6
Average Mass30.0690 Da
Monoisotopic Mass30.04695 Da
IUPAC Nameethane
Traditional Nameethane
CAS Registry NumberNot Available
SMILES
CC
InChI Identifier
InChI=1S/C2H6/c1-2/h1-2H3
InChI KeyOTMSDBZUPAUEDD-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 500Mz MHz, CDCL3, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 500Mz, CDCL3, simulated)rgf8b@missouri.eduNot AvailableNot Available2020-08-20View Spectrum
Species
Species of Origin
Species NameSourceReference
Curcuma xanthorrhizaKNApSAcK Database
Litsea monopetalaKNApSAcK Database
Mentha arvensis L.KNApSAcK Database
Ochrocarpos punctatusPlant
Polygonum minusKNApSAcK Database
Psidium guajavaKNApSAcK Database
Zingiber zerumbetKNApSAcK Database
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 Point-182.79 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Boiling Point-88.80 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility60.2 mg/L @ 25 °C (exp)The Good Scents Company Information System
LogP1.810The Good Scents Company Information System
Predicted Properties
PropertyValueSource
logP1.44ALOGPS
logP1.35ChemAxon
logS0.38ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity11 m³·mol⁻¹ChemAxon
Polarizability4.46 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0038209
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00012443
Chemspider ID6084
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEthane
METLIN IDNot Available
PubChem Compound6324
PDB IDNot Available
ChEBI ID42266
Good Scents IDrw1242921
References
General References
  1. Munoz J, Mudge SM, Sandoval A: Effects of ionic strength on the production of short chain volatile hydrocarbons by Dunaliella salina (Teodoresco). Chemosphere. 2004 Feb;54(8):1267-71. doi: 10.1016/j.chemosphere.2003.09.019. [PubMed:14664856 ]
  2. Handelman GJ, Rosales LM, Barbato D, Luscher J, Adhikarla R, Nicolosi RJ, Finkelstein FO, Ronco C, Kaysen GA, Hoenich NA, Levin NW: Breath ethane in dialysis patients and control subjects. Free Radic Biol Med. 2003 Jul 1;35(1):17-23. doi: 10.1016/s0891-5849(03)00183-7. [PubMed:12826252 ]
  3. Kanoh S, Kobayashi H, Motoyoshi K: Exhaled ethane: an in vivo biomarker of lipid peroxidation in interstitial lung diseases. Chest. 2005 Oct;128(4):2387-92. doi: 10.1378/chest.128.4.2387. [PubMed:16236899 ]
  4. Arceusz A, Occhipinti A, Capuzzo A, Maffei ME: Comparison of different extraction methods for the determination of alpha- and beta-thujone in sage (Salvia officinalis L.) herbal tea. J Sep Sci. 2013 Sep;36(18):3130-4. doi: 10.1002/jssc.201300206. Epub 2013 Aug 12. [PubMed:23843295 ]
  5. Kishimoto T, Wanikawa A, Kagami N, Kawatsura K: Analysis of hop-derived terpenoids in beer and evaluation of their behavior using the stir bar-sorptive extraction method with GC-MS. J Agric Food Chem. 2005 Jun 15;53(12):4701-7. doi: 10.1021/jf050072f. [PubMed:15941303 ]