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Showing NP-Card for 1,2,4,6-tetrathiepane (NP0160188)

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Record Information
Version2.0
Created at2022-09-02 18:04:58 UTC
Updated at2022-09-02 18:04:58 UTC
NP-MRD IDNP0160188
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,2,4,6-tetrathiepane
Description1,2,4,6-Tetrathiepane, also known as rocaglamide, belongs to the class of organic compounds known as dithioacetals. Dithioacetals are compounds containing a dithioacetal functional group with the general structure R2C(SR')2. 1,2,4,6-Tetrathiepane is possibly neutral. Outside of the human body, 1,2,4,6-Tetrathiepane has been detected, but not quantified in, mushrooms. 1,2,4,6-tetrathiepane is found in Parkia speciosa. This could make 1,2,4,6-tetrathiepane a potential biomarker for the consumption of these foods.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0160188 (1,2,4,6-tetrathiepane)


  Mrv0541 05061306052D          

  7  7  0  0  0  0            999 V2000
    1.5999    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    1.3632    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    0.2009    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.2009    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.4441    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
Download

3D MOL for NP0160188 (1,2,4,6-tetrathiepane)

     RDKit          3D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.0260    1.5813   -0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290    1.0823   -0.7847 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659   -0.5696   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674   -1.7838   -0.9694 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9381   -1.9892   -0.4809 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715   -0.5874   -0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0859    0.8291   -1.5050 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    1.2405    0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0106    2.6963   -0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260   -0.4523    1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0435   -0.8074    0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7217   -0.8969   -1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5731   -0.3428    0.0670 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  1  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  3 11  1  0
  6 12  1  0
  6 13  1  0
M  END
Download

3D SDF for NP0160188 (1,2,4,6-tetrathiepane)


  Mrv0541 05061306052D          

  7  7  0  0  0  0            999 V2000
    1.5999    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    1.3632    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    0.2009    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.2009    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.4441    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0160188

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C1SCSSCS1

> <INCHI_IDENTIFIER>
InChI=1S/C3H6S4/c1-4-2-6-7-3-5-1/h1-3H2

> <INCHI_KEY>
LCABDMYFXTZXMI-UHFFFAOYSA-N

> <FORMULA>
C3H6S4

> <MOLECULAR_WEIGHT>
170.34

> <EXACT_MASS>
169.935232952

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.152632462340893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4,6-tetrathiepane

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
2.0634847756666668

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
44.4489

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4,6-tetrathiepane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0160188 (1,2,4,6-tetrathiepane)

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PDB for NP0160188 (1,2,4,6-tetrathiepane)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.986   1.877   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.211   1.877   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.369  -0.829   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       1.599   2.545   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0       3.329   0.375   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0      -0.131   0.375   0.000  0.00  0.00           S+0
HETATM    7  S   UNK     0       0.829  -0.829   0.000  0.00  0.00           S+0
CONECT    1    4    5                                                       
CONECT    2    4    6                                                       
CONECT    3    5    7                                                       
CONECT    4    1    2                                                       
CONECT    5    1    3                                                       
CONECT    6    2    7                                                       
CONECT    7    3    6                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END

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3D PDB for NP0160188 (1,2,4,6-tetrathiepane)
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SMILES for NP0160188 (1,2,4,6-tetrathiepane)
C1SCSSCS1
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INCHI for NP0160188 (1,2,4,6-tetrathiepane)
InChI=1S/C3H6S4/c1-4-2-6-7-3-5-1/h1-3H2
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View in JSmol
Synonyms
ValueSource
1,2,4,6-TetrathiacycloheptaneHMDB
RocaglamideHMDB
Rocaglamide (FR aglaia elliptifolia)HMDB
Chemical FormulaC3H6S4
Average Mass170.3400 Da
Monoisotopic Mass169.93523 Da
IUPAC Name1,2,4,6-tetrathiepane
Traditional Name1,2,4,6-tetrathiepane
CAS Registry NumberNot Available
SMILES
C1SCSSCS1
InChI Identifier
InChI=1S/C3H6S4/c1-4-2-6-7-3-5-1/h1-3H2
InChI KeyLCABDMYFXTZXMI-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Parkia speciosaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dithioacetals. Dithioacetals are compounds containing a dithioacetal functional group with the general structure R2C(SR')2.
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassThioacetals  
Sub ClassDithioacetals  
Direct ParentDithioacetals  
Alternative Parents
Substituents
  • Thioacetal
    • 

  • Organic disulfide
    • 

  • Organoheterocyclic compound
    • 

  • Dialkylthioether
    • 

  • Thioether
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP1.31ALOGPS
logP2.06ChemAxon
logS-2.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity44.45 m³·mol⁻¹ChemAxon
Polarizability16.15 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031719  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008382  
KNApSAcK IDNot Available
Chemspider ID453955  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound520423  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]