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Showing NP-Card for 1-Allyl-2-methoxy-4,5-methylene-dioxybenzene (NP0051574)

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Record Information
Version2.0
Created at2022-04-27 22:53:16 UTC
Updated at2022-04-27 22:53:16 UTC
NP-MRD IDNP0051574
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-Allyl-2-methoxy-4,5-methylene-dioxybenzene
Description 1-Allyl-2-methoxy-4,5-methylene-dioxybenzene is found in Asarum caulescens, Asarum forbesii, Asarum heterotropoides var.mandsuricum, Asarum maximum, Asarum sieboldii , Asiasarum heterotropoides, Beilschmiedia miersii, Cornus officinalis , Heteromorpha arborescens, Heteromorpha trifoliata , Magnolia montana, Piper aduncum, Piper guineense, Piper sarmentosum , Piper solmsianum and Saururus chinensis .
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0051574 (1-Allyl-2-methoxy-4,5-methylene-dioxybenzene)


  Mrv1533004171520432D          

 14 15  0  0  0  0            999 V2000
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
Download

3D MOL for NP0051574 (1-Allyl-2-methoxy-4,5-methylene-dioxybenzene)

     RDKit          3D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.2480   -2.3455    0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5299   -1.6650   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0975   -0.2978   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6205   -0.1432   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2530   -1.1692   -0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255   -1.0277   -0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453    0.2275   -0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2836    1.2808    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1054    1.1062    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714    2.1596    0.3248 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644    3.4486    0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5416    0.1095   -0.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8322   -1.2713   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7105   -1.8749   -0.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749   -3.3421    0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5202   -1.8949    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2659   -2.1264   -1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757    0.3631   -1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5397    0.0232    0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1623   -2.1427   -0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7083    2.2540    0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430    3.5105    1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532    3.7428   -0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3235    4.1692    0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7857   -1.5809   -0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7033   -1.5134    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
  7  6  2  0
  6 14  1  0
 14 13  1  0
 13 12  1  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  4  9  1  0
 12  7  1  0
 11 22  1  0
 11 23  1  0
 11 24  1  0
  8 21  1  0
 13 25  1  0
 13 26  1  0
  5 20  1  0
  3 18  1  0
  3 19  1  0
  2 17  1  0
  1 15  1  0
  1 16  1  0
M  END
Download

3D SDF for NP0051574 (1-Allyl-2-methoxy-4,5-methylene-dioxybenzene)


  Mrv1533004171520432D          

 14 15  0  0  0  0            999 V2000
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0051574

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(OCO2)C=C1CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O3/c1-3-4-8-5-10-11(14-7-13-10)6-9(8)12-2/h3,5-6H,1,4,7H2,2H3

> <INCHI_KEY>
FYRHTIWFKXZWAD-UHFFFAOYSA-N

> <FORMULA>
C11H12O3

> <MOLECULAR_WEIGHT>
192.214

> <EXACT_MASS>
192.078644246

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.1850969671907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methoxy-6-(prop-2-en-1-yl)-2H-1,3-benzodioxole

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
2.537378751

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4841317363722775

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
52.5754

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sarisan

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0051574 (1-Allyl-2-methoxy-4,5-methylene-dioxybenzene)

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PDB for NP0051574 (1-Allyl-2-methoxy-4,5-methylene-dioxybenzene)
HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.198   1.303   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.198   4.383   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.531   3.613   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.865   4.383   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    5   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10    3   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

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3D PDB for NP0051574 (1-Allyl-2-methoxy-4,5-methylene-dioxybenzene)
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SMILES for NP0051574 (1-Allyl-2-methoxy-4,5-methylene-dioxybenzene)
COC1=CC2=C(OCO2)C=C1CC=C
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INCHI for NP0051574 (1-Allyl-2-methoxy-4,5-methylene-dioxybenzene)
InChI=1S/C11H12O3/c1-3-4-8-5-10-11(14-7-13-10)6-9(8)12-2/h3,5-6H,1,4,7H2,2H3
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View in JSmol
Synonyms
ValueSource
1-Allyl-2-methoxy-4,5-(methylenedioxy)benzeneMeSH
Chemical FormulaC11H12O3
Average Mass192.2140 Da
Monoisotopic Mass192.07864 Da
IUPAC Name5-methoxy-6-(prop-2-en-1-yl)-2H-1,3-benzodioxole
Traditional Namesarisan
CAS Registry NumberNot Available
SMILES
COC1=CC2=C(OCO2)C=C1CC=C
InChI Identifier
InChI=1S/C11H12O3/c1-3-4-8-5-10-11(14-7-13-10)6-9(8)12-2/h3,5-6H,1,4,7H2,2H3
InChI KeyFYRHTIWFKXZWAD-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
Asarum caulescensPlant
Asarum forbesiiPlant
Asarum heterotropoides var.mandsuricumPlant
Asarum maximumPlant
Asarum sieboldiiPlant
Asiasarum heterotropoidesPlant
Beilschmiedia miersiiPlant
Cornus officinalisPlant
Heteromorpha arborescensLOTUS Database
Heteromorpha trifoliataPlant
Magnolia montanaLOTUS Database
Piper aduncumLOTUS Database
Piper guineenseLOTUS Database
Piper sarmentosumPlant
Piper solmsianumLOTUS Database
Saururus chinensisPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassBenzodioxoles  
Sub ClassNot Available
Direct ParentBenzodioxoles  
Alternative Parents
Substituents
  • Benzodioxole
    • 

  • Anisole
    • 

  • Alkyl aryl ether
    • 

  • Benzenoid
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Acetal
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP2.46ALOGPS
logP2.54ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area27.69 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity52.58 m³·mol⁻¹ChemAxon
Polarizability20.19 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB029737  
KNApSAcK IDC00002773  
Chemspider IDNot Available
KEGG Compound IDC10493  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound95289  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available