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Showing NP-Card for 3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol (NP0335549)

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Record Information
Version2.0
Created at2024-09-11 02:07:19 UTC
Updated at2024-09-11 02:07:20 UTC
NP-MRD IDNP0335549
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol
Description3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol, also known as 3'-methoxy-4',5'-methylenedioxycinnamyl alcohol, 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. 3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol has been detected, but not quantified in, herbs and spices. This could make 3-(3-methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335549 (3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol)


  Mrv0541 05061312132D          

 15 16  0  0  0  0            999 V2000
    1.9233   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  4  1  0  0  0  0
 13  1  1  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
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3D MOL for NP0335549 (3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol)

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3D SDF for NP0335549 (3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol)

  Mrv0541 05061312132D          

 15 16  0  0  0  0            999 V2000
    1.9233   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  4  1  0  0  0  0
 13  1  1  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335549

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2OCOC2=CC(\C=C/CO)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O4/c1-13-9-5-8(3-2-4-12)6-10-11(9)15-7-14-10/h2-3,5-6,12H,4,7H2,1H3/b3-2-

> <INCHI_KEY>
QSGMKFMIYYKIKX-IHWYPQMZSA-N

> <FORMULA>
C11H12O4

> <MOLECULAR_WEIGHT>
208.2106

> <EXACT_MASS>
208.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.499674008333024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-3-(7-methoxy-2H-1,3-benzodioxol-5-yl)prop-2-en-1-ol

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.2813739239999997

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.622542995825672

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5264996936258504

> <JCHEM_POLAR_SURFACE_AREA>
47.92

> <JCHEM_REFRACTIVITY>
55.42260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-(7-methoxy-2H-1,3-benzodioxol-5-yl)prop-2-en-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335549 (3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol)
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PDB for NP0335549 (3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol)
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       3.590  -1.007   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.591   5.923   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.924   5.923   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.924  -0.237   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2    3    4                                                       
CONECT    3    2    8                                                       
CONECT    4    2   12                                                       
CONECT    5    8    9                                                       
CONECT    6    8   10                                                       
CONECT    7   14   15                                                       
CONECT    8    3    5    6                                                  
CONECT    9    5   11   13                                                  
CONECT   10    6   11   14                                                  
CONECT   11    9   10   15                                                  
CONECT   12    4                                                            
CONECT   13    1    9                                                       
CONECT   14    7   10                                                       
CONECT   15    7   11                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

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3D PDB for NP0335549 (3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol)
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SMILES for NP0335549 (3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol)
COC1=C2OCOC2=CC(\C=C/CO)=C1
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INCHI for NP0335549 (3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol)
InChI=1S/C11H12O4/c1-13-9-5-8(3-2-4-12)6-10-11(9)15-7-14-10/h2-3,5-6,12H,4,7H2,1H3/b3-2-
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Synonyms
ValueSource
3'-Methoxy-4',5'-methylenedioxycinnamyl alcoholHMDB
Chemical FormulaC11H12O4
Average Mass208.2106 Da
Monoisotopic Mass208.07356 Da
IUPAC Name(2Z)-3-(7-methoxy-2H-1,3-benzodioxol-5-yl)prop-2-en-1-ol
Traditional Name(2Z)-3-(7-methoxy-2H-1,3-benzodioxol-5-yl)prop-2-en-1-ol
CAS Registry NumberNot Available
SMILES
COC1=C2OCOC2=CC(\C=C/CO)=C1
InChI Identifier
InChI=1S/C11H12O4/c1-13-9-5-8(3-2-4-12)6-10-11(9)15-7-14-10/h2-3,5-6,12H,4,7H2,1H3/b3-2-
InChI KeyQSGMKFMIYYKIKX-IHWYPQMZSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
    • 

  • Styrene
    • 

  • Anisole
    • 

  • Alkyl aryl ether
    • 

  • Benzenoid
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Acetal
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP1.72ALOGPS
logP1.28ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)15.62ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area47.92 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity55.42 m³·mol⁻¹ChemAxon
Polarizability21.5 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040892  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020728  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752973  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available