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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:38:36 UTC

Update Date

2022-03-07 02:52:40 UTC

HMDB ID

HMDB0030716

Secondary Accession Numbers

HMDB30716

Metabolite Identification

Common Name

2,3-Dihydro-7-methoxy-2-(3-methoxy-4,5-methylenedioxyphenyl)-3-methyl-5-(1-propenyl)benzofuran

Description

2,3-Dihydro-7-methoxy-2-(3-methoxy-4,5-methylenedioxyphenyl)-3-methyl-5-(1-propenyl)benzofuran belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Based on a literature review very few articles have been published on 2,3-Dihydro-7-methoxy-2-(3-methoxy-4,5-methylenedioxyphenyl)-3-methyl-5-(1-propenyl)benzofuran.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061305272D          

 26 29  0  0  0  0            999 V2000
    7.4350    4.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9920    1.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350    4.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8475    4.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4350    3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1975    2.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1975    4.0544    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
    4.8204    2.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6100    3.3400    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
    5.3725    2.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    4.0544    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
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600    3.3400    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
    4.9600    4.7689    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
    4.1530    3.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  2  0  0  0  0
 12  2  1  0  0  0  0
 13  6  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 15 12  1  0  0  0  0
 16  8  2  0  0  0  0
 17  9  1  0  0  0  0
 18 10  2  0  0  0  0
 19 12  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  2  0  0  0  0
 20 16  1  0  0  0  0
 21 17  2  0  0  0  0
 21 18  1  0  0  0  0
 22  3  1  0  0  0  0
 22 16  1  0  0  0  0
 23  4  1  0  0  0  0
 23 17  1  0  0  0  0
 24 11  1  0  0  0  0
 24 18  1  0  0  0  0
 25 11  1  0  0  0  0
 25 21  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  0  0  0  0
M  END

HMDB0030716
     RDKit          3D
2,3-Dihydro-7-methoxy-2-(3-methoxy-4,5-methylenedioxyphenyl)-3-methyl-5-(1-pr...
 48 51  0  0  0  0  0  0  0  0999 V2000
    4.7865   -0.6990   -3.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6284   -0.5425   -1.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1847   -0.1982   -0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8356    0.0789   -0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685    0.7486    0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    1.0445    1.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2734    1.7036    2.6042 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380    2.0732    3.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943    0.6752    0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964    0.0250   -0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800   -0.2631   -1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118   -0.2380   -1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816   -1.6213   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7509    0.8519   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1591    0.5043   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9074   -0.3209   -0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2214   -0.6206   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9456   -1.4561   -1.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3357   -2.0032   -2.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8476   -0.1118    0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1157    0.7179    1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8134    1.0114    1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9903    1.0729    2.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3256    0.8077    2.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1443   -0.2503    1.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430    0.8562    0.9789 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4768   -0.6571   -3.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155    0.1806   -3.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2959   -1.6754   -3.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7167   -0.7321   -2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9548   -0.1258    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5477    1.0519    1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0170    1.1684    3.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    2.6517    4.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798    2.6627    2.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028   -0.8091   -1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220   -0.0855   -2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135   -1.6359    0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5336   -2.1352   -0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6608   -2.2822   -1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6524    1.8066   -0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4429   -0.7301   -1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9768   -1.1640   -3.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0719   -2.5932   -3.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4948   -2.6414   -2.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2262    1.6604    1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9704    0.5103    2.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7156    1.7281    1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 14 26  1  0
 11  4  1  0
 22 15  1  0
 26  9  1  0
 25 20  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  5 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 16 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 22 46  1  0
 24 47  1  0
 24 48  1  0
M  END


  Mrv0541 05061305272D          

 26 29  0  0  0  0            999 V2000
    7.4350    4.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9920    1.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350    4.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8475    4.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4350    3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1975    2.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1975    4.0544    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
    4.8204    2.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6100    3.3400    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
    5.3725    2.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    4.0544    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
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600    3.3400    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
    4.9600    4.7689    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
    4.1530    3.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  2  0  0  0  0
 12  2  1  0  0  0  0
 13  6  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 15 12  1  0  0  0  0
 16  8  2  0  0  0  0
 17  9  1  0  0  0  0
 18 10  2  0  0  0  0
 19 12  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  2  0  0  0  0
 20 16  1  0  0  0  0
 21 17  2  0  0  0  0
 21 18  1  0  0  0  0
 22  3  1  0  0  0  0
 22 16  1  0  0  0  0
 23  4  1  0  0  0  0
 23 17  1  0  0  0  0
 24 11  1  0  0  0  0
 24 18  1  0  0  0  0
 25 11  1  0  0  0  0
 25 21  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030716

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C/C)=CC2=C1OC(C2C)C1=CC(OC)=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O5/c1-5-6-13-7-15-12(2)19(26-20(15)16(8-13)22-3)14-9-17(23-4)21-18(10-14)24-11-25-21/h5-10,12,19H,11H2,1-4H3/b6-5-

> <INCHI_KEY>
UIWUAELYQAENKN-WAYWQWQTSA-N

> <FORMULA>
C21H22O5

> <MOLECULAR_WEIGHT>
354.3964

> <EXACT_MASS>
354.146723814

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.80151509048002

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxy-6-{7-methoxy-3-methyl-5-[(1Z)-prop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl}-2H-1,3-benzodioxole

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
4.435904069333334

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.278153424361214

> <JCHEM_POLAR_SURFACE_AREA>
46.150000000000006

> <JCHEM_REFRACTIVITY>
98.63829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxy-6-{7-methoxy-3-methyl-5-[(1Z)-prop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl}-2H-1,3-benzodioxole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030716
     RDKit          3D
2,3-Dihydro-7-methoxy-2-(3-methoxy-4,5-methylenedioxyphenyl)-3-methyl-5-(1-pr...
 48 51  0  0  0  0  0  0  0  0999 V2000
    4.7865   -0.6990   -3.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6284   -0.5425   -1.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1847   -0.1982   -0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8356    0.0789   -0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685    0.7486    0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    1.0445    1.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2734    1.7036    2.6042 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380    2.0732    3.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943    0.6752    0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964    0.0250   -0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800   -0.2631   -1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118   -0.2380   -1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816   -1.6213   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7509    0.8519   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1591    0.5043   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9074   -0.3209   -0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2214   -0.6206   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9456   -1.4561   -1.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3357   -2.0032   -2.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8476   -0.1118    0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1157    0.7179    1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8134    1.0114    1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9903    1.0729    2.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3256    0.8077    2.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1443   -0.2503    1.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430    0.8562    0.9789 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4768   -0.6571   -3.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155    0.1806   -3.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2959   -1.6754   -3.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7167   -0.7321   -2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9548   -0.1258    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5477    1.0519    1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0170    1.1684    3.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    2.6517    4.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798    2.6627    2.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028   -0.8091   -1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220   -0.0855   -2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135   -1.6359    0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5336   -2.1352   -0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6608   -2.2822   -1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6524    1.8066   -0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4429   -0.7301   -1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9768   -1.1640   -3.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0719   -2.5932   -3.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4948   -2.6414   -2.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2262    1.6604    1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9704    0.5103    2.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7156    1.7281    1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 14 26  1  0
 11  4  1  0
 22 15  1  0
 26  9  1  0
 25 20  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  5 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 16 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 22 46  1  0
 24 47  1  0
 24 48  1  0
M  END

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      13.879   8.902   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.318   2.250   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.719   8.902   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.258  -1.007   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.649   7.568   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.879   6.235   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.569   4.901   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.569   7.568   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.998   3.756   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.339   6.235   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.029   4.901   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.029   7.568   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.259   6.235   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.259   8.902   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.924  -0.237   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       7.752   5.914   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   12                                                            
CONECT    3   22                                                            
CONECT    4   23                                                            
CONECT    5    1    6                                                       
CONECT    6    5   13                                                       
CONECT    7   13   15                                                       
CONECT    8   13   16                                                       
CONECT    9   14   17                                                       
CONECT   10   14   18                                                       
CONECT   11   24   25                                                       
CONECT   12    2   15   19                                                  
CONECT   13    6    7    8                                                  
CONECT   14    9   10   19                                                  
CONECT   15    7   12   20                                                  
CONECT   16    8   20   22                                                  
CONECT   17    9   21   23                                                  
CONECT   18   10   21   24                                                  
CONECT   19   12   14   26                                                  
CONECT   20   15   16   26                                                  
CONECT   21   17   18   25                                                  
CONECT   22    3   16                                                       
CONECT   23    4   17                                                       
CONECT   24   11   18                                                       
CONECT   25   11   21                                                       
CONECT   26   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0030716
HETATM    1  C1  UNL     1       4.787  -0.699  -3.063  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.628  -0.542  -1.887  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.185  -0.198  -0.713  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.836   0.079  -0.347  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.668   0.749   0.883  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.432   1.044   1.395  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.273   1.704   2.604  1.00  0.00           O  
HETATM    8  C7  UNL     1       3.438   2.073   3.316  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.294   0.675   0.683  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.396   0.025  -0.510  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.680  -0.263  -1.005  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.012  -0.238  -1.029  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.382  -1.621  -0.629  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.751   0.852  -0.282  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.159   0.504  -0.012  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.907  -0.321  -0.819  1.00  0.00           C  
HETATM   17  C16 UNL     1      -4.221  -0.621  -0.518  1.00  0.00           C  
HETATM   18  O2  UNL     1      -4.946  -1.456  -1.354  1.00  0.00           O  
HETATM   19  C17 UNL     1      -4.336  -2.003  -2.518  1.00  0.00           C  
HETATM   20  C18 UNL     1      -4.848  -0.112   0.598  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.116   0.718   1.420  1.00  0.00           C  
HETATM   22  C20 UNL     1      -2.813   1.011   1.118  1.00  0.00           C  
HETATM   23  O3  UNL     1      -4.990   1.073   2.448  1.00  0.00           O  
HETATM   24  C21 UNL     1      -6.326   0.808   2.059  1.00  0.00           C  
HETATM   25  O4  UNL     1      -6.144  -0.250   1.129  1.00  0.00           O  
HETATM   26  O5  UNL     1      -0.043   0.856   0.979  1.00  0.00           O  
HETATM   27  H1  UNL     1       5.477  -0.657  -3.986  1.00  0.00           H  
HETATM   28  H2  UNL     1       4.115   0.181  -3.264  1.00  0.00           H  
HETATM   29  H3  UNL     1       4.296  -1.675  -3.197  1.00  0.00           H  
HETATM   30  H4  UNL     1       6.717  -0.732  -2.005  1.00  0.00           H  
HETATM   31  H5  UNL     1       5.955  -0.126   0.108  1.00  0.00           H  
HETATM   32  H6  UNL     1       4.548   1.052   1.459  1.00  0.00           H  
HETATM   33  H7  UNL     1       4.017   1.168   3.637  1.00  0.00           H  
HETATM   34  H8  UNL     1       3.215   2.652   4.225  1.00  0.00           H  
HETATM   35  H9  UNL     1       4.080   2.663   2.619  1.00  0.00           H  
HETATM   36  H10 UNL     1       2.703  -0.809  -1.928  1.00  0.00           H  
HETATM   37  H11 UNL     1       0.022  -0.085  -2.110  1.00  0.00           H  
HETATM   38  H12 UNL     1      -1.113  -1.636   0.189  1.00  0.00           H  
HETATM   39  H13 UNL     1       0.534  -2.135  -0.209  1.00  0.00           H  
HETATM   40  H14 UNL     1      -0.661  -2.282  -1.496  1.00  0.00           H  
HETATM   41  H15 UNL     1      -0.652   1.807  -0.800  1.00  0.00           H  
HETATM   42  H16 UNL     1      -2.443  -0.730  -1.703  1.00  0.00           H  
HETATM   43  H17 UNL     1      -3.977  -1.164  -3.166  1.00  0.00           H  
HETATM   44  H18 UNL     1      -5.072  -2.593  -3.086  1.00  0.00           H  
HETATM   45  H19 UNL     1      -3.495  -2.641  -2.172  1.00  0.00           H  
HETATM   46  H20 UNL     1      -2.226   1.660   1.753  1.00  0.00           H  
HETATM   47  H21 UNL     1      -6.970   0.510   2.905  1.00  0.00           H  
HETATM   48  H22 UNL     1      -6.716   1.728   1.584  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3   30
CONECT    3    4   31
CONECT    4    5    5   11
CONECT    5    6   32
CONECT    6    7    9    9
CONECT    7    8
CONECT    8   33   34   35
CONECT    9   10   26
CONECT   10   11   11   12
CONECT   11   36
CONECT   12   13   14   37
CONECT   13   38   39   40
CONECT   14   15   26   41
CONECT   15   16   16   22
CONECT   16   17   42
CONECT   17   18   20   20
CONECT   18   19
CONECT   19   43   44   45
CONECT   20   21   25
CONECT   21   22   22   23
CONECT   22   46
CONECT   23   24
CONECT   24   25   47   48
END

HMDB0030716
     RDKit          3D
2,3-Dihydro-7-methoxy-2-(3-methoxy-4,5-methylenedioxyphenyl)-3-methyl-5-(1-pr...
 48 51  0  0  0  0  0  0  0  0999 V2000
    4.7865   -0.6990   -3.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6284   -0.5425   -1.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1847   -0.1982   -0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8356    0.0789   -0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685    0.7486    0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    1.0445    1.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2734    1.7036    2.6042 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380    2.0732    3.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943    0.6752    0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964    0.0250   -0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800   -0.2631   -1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118   -0.2380   -1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816   -1.6213   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7509    0.8519   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1591    0.5043   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9074   -0.3209   -0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2214   -0.6206   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9456   -1.4561   -1.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3357   -2.0032   -2.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8476   -0.1118    0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1157    0.7179    1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8134    1.0114    1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9903    1.0729    2.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3256    0.8077    2.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1443   -0.2503    1.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430    0.8562    0.9789 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4768   -0.6571   -3.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155    0.1806   -3.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2959   -1.6754   -3.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7167   -0.7321   -2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9548   -0.1258    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5477    1.0519    1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0170    1.1684    3.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    2.6517    4.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798    2.6627    2.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028   -0.8091   -1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220   -0.0855   -2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135   -1.6359    0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5336   -2.1352   -0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6608   -2.2822   -1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6524    1.8066   -0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4429   -0.7301   -1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9768   -1.1640   -3.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0719   -2.5932   -3.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4948   -2.6414   -2.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2262    1.6604    1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9704    0.5103    2.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7156    1.7281    1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 14 26  1  0
 11  4  1  0
 22 15  1  0
 26  9  1  0
 25 20  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  5 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 16 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 22 46  1  0
 24 47  1  0
 24 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂O₅

Average Molecular Weight

354.3964

Monoisotopic Molecular Weight

354.146723814

IUPAC Name

4-methoxy-6-{7-methoxy-3-methyl-5-[(1Z)-prop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl}-2H-1,3-benzodioxole

Traditional Name

4-methoxy-6-{7-methoxy-3-methyl-5-[(1Z)-prop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl}-2H-1,3-benzodioxole

CAS Registry Number

50354-06-8

SMILES

COC1=CC(\C=C/C)=CC2=C1OC(C2C)C1=CC(OC)=C2OCOC2=C1

InChI Identifier

InChI=1S/C21H22O5/c1-5-6-13-7-15-12(2)19(26-20(15)16(8-13)22-3)14-9-17(23-4)21-18(10-14)24-11-25-21/h5-10,12,19H,11H2,1-4H3/b6-5-

InChI Key

UIWUAELYQAENKN-WAYWQWQTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Neolignan skeleton
Coumaran
Benzodioxole
Benzofuran
Anisole
Styrene
Alkyl aryl ether
Benzenoid
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030716)

Cellular substructure

Membrane (HMDB: HMDB0030716)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030716)

Source

Endogenous

Endogenous (HMDB: HMDB0030716)

Plant

Plant (HMDB: HMDB0030716)

Exogenous

Food

Food (HMDB: HMDB0030716)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.036 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0015 g/L	ALOGPS
logP	4.4	ALOGPS
logP	4.44	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	46.15 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	98.64 m³·mol⁻¹	ChemAxon
Polarizability	38.8 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	186.706	31661259
DarkChem	[M-H]-	185.6	31661259
DeepCCS	[M+H]+	185.044	30932474
DeepCCS	[M-H]-	182.67	30932474
DeepCCS	[M-2H]-	216.978	30932474
DeepCCS	[M+Na]+	192.265	30932474
AllCCS	[M+H]+	186.0	32859911
AllCCS	[M+H-H2O]+	182.7	32859911
AllCCS	[M+NH4]+	189.0	32859911
AllCCS	[M+Na]+	189.8	32859911
AllCCS	[M-H]-	191.0	32859911
AllCCS	[M+Na-2H]-	190.6	32859911
AllCCS	[M+HCOO]-	190.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,3-Dihydro-7-methoxy-2-(3-methoxy-4,5-methylenedioxyphenyl)-3-methyl-5-(1-propenyl)benzofuran	COC1=CC(\C=C/C)=CC2=C1OC(C2C)C1=CC(OC)=C2OCOC2=C1	4216.3	Standard polar	33892256
2,3-Dihydro-7-methoxy-2-(3-methoxy-4,5-methylenedioxyphenyl)-3-methyl-5-(1-propenyl)benzofuran	COC1=CC(\C=C/C)=CC2=C1OC(C2C)C1=CC(OC)=C2OCOC2=C1	2779.2	Standard non polar	33892256
2,3-Dihydro-7-methoxy-2-(3-methoxy-4,5-methylenedioxyphenyl)-3-methyl-5-(1-propenyl)benzofuran	COC1=CC(\C=C/C)=CC2=C1OC(C2C)C1=CC(OC)=C2OCOC2=C1	2954.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydro-7-methoxy-2-(3-methoxy-4,5-methylenedioxyphenyl)-3-methyl-5-(1-propenyl)benzofuran GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-0109000000-75b809e881616c980ba9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydro-7-methoxy-2-(3-methoxy-4,5-methylenedioxyphenyl)-3-methyl-5-(1-propenyl)benzofuran GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-7-methoxy-2-(3-methoxy-4,5-methylenedioxyphenyl)-3-methyl-5-(1-propenyl)benzofuran 10V, Positive-QTOF	splash10-0a4i-0109000000-2a9ba137c5d7e892a3ff	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-7-methoxy-2-(3-methoxy-4,5-methylenedioxyphenyl)-3-methyl-5-(1-propenyl)benzofuran 20V, Positive-QTOF	splash10-0bt9-1519000000-1c5a354cf93ddd5bbc2b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-7-methoxy-2-(3-methoxy-4,5-methylenedioxyphenyl)-3-methyl-5-(1-propenyl)benzofuran 40V, Positive-QTOF	splash10-00xr-2910000000-9d8dbf09984bdc69a7d7	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-7-methoxy-2-(3-methoxy-4,5-methylenedioxyphenyl)-3-methyl-5-(1-propenyl)benzofuran 10V, Negative-QTOF	splash10-0udi-0009000000-2ca0815ffc2dd1bf56bf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-7-methoxy-2-(3-methoxy-4,5-methylenedioxyphenyl)-3-methyl-5-(1-propenyl)benzofuran 20V, Negative-QTOF	splash10-0udi-0009000000-0fda2965a7be79b0b0f5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-7-methoxy-2-(3-methoxy-4,5-methylenedioxyphenyl)-3-methyl-5-(1-propenyl)benzofuran 40V, Negative-QTOF	splash10-0ac0-2494000000-f9149c53964212ee7c64	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-7-methoxy-2-(3-methoxy-4,5-methylenedioxyphenyl)-3-methyl-5-(1-propenyl)benzofuran 10V, Positive-QTOF	splash10-0a4i-0009000000-fefc3f402e408f4c5401	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-7-methoxy-2-(3-methoxy-4,5-methylenedioxyphenyl)-3-methyl-5-(1-propenyl)benzofuran 20V, Positive-QTOF	splash10-0a4i-0219000000-42ff31a9ccc145aa43d9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-7-methoxy-2-(3-methoxy-4,5-methylenedioxyphenyl)-3-methyl-5-(1-propenyl)benzofuran 40V, Positive-QTOF	splash10-0r2j-0943000000-975384e93791dce6f41d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-7-methoxy-2-(3-methoxy-4,5-methylenedioxyphenyl)-3-methyl-5-(1-propenyl)benzofuran 10V, Negative-QTOF	splash10-0udi-0009000000-76b5b50d40f0609ef17e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-7-methoxy-2-(3-methoxy-4,5-methylenedioxyphenyl)-3-methyl-5-(1-propenyl)benzofuran 20V, Negative-QTOF	splash10-0udi-0009000000-98e2a579bd03b76786e4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-7-methoxy-2-(3-methoxy-4,5-methylenedioxyphenyl)-3-methyl-5-(1-propenyl)benzofuran 40V, Negative-QTOF	splash10-0udi-0229000000-f5148c46747810b523e8	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002638

KNApSAcK ID

C00054637

Chemspider ID

35013260

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751072

PDB ID

Not Available

ChEBI ID

175555

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1822181

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2,3-Dihydro-7-methoxy-2-(3-methoxy-4,5-methylenedioxyphenyl)-3-methyl-5-(1-propenyl)benzofuran (HMDB0030716)

MOL for HMDB0030716 (2,3-Dihydro-7-methoxy-2-(3-methoxy-4,5-methylenedioxyphenyl)-3-methyl-5-(1-propenyl)benzofuran)

3D MOL for HMDB0030716 (2,3-Dihydro-7-methoxy-2-(3-methoxy-4,5-methylenedioxyphenyl)-3-methyl-5-(1-propenyl)benzofuran)

3D SDF for HMDB0030716 (2,3-Dihydro-7-methoxy-2-(3-methoxy-4,5-methylenedioxyphenyl)-3-methyl-5-(1-propenyl)benzofuran)

3D-SDF for HMDB0030716 (2,3-Dihydro-7-methoxy-2-(3-methoxy-4,5-methylenedioxyphenyl)-3-methyl-5-(1-propenyl)benzofuran)

PDB for HMDB0030716 (2,3-Dihydro-7-methoxy-2-(3-methoxy-4,5-methylenedioxyphenyl)-3-methyl-5-(1-propenyl)benzofuran)

3D PDB for HMDB0030716 (2,3-Dihydro-7-methoxy-2-(3-methoxy-4,5-methylenedioxyphenyl)-3-methyl-5-(1-propenyl)benzofuran)

SMILES for HMDB0030716 (2,3-Dihydro-7-methoxy-2-(3-methoxy-4,5-methylenedioxyphenyl)-3-methyl-5-(1-propenyl)benzofuran)

INCHI for HMDB0030716 (2,3-Dihydro-7-methoxy-2-(3-methoxy-4,5-methylenedioxyphenyl)-3-methyl-5-(1-propenyl)benzofuran)

Structure for HMDB0030716 (2,3-Dihydro-7-methoxy-2-(3-methoxy-4,5-methylenedioxyphenyl)-3-methyl-5-(1-propenyl)benzofuran)

3D Structure for HMDB0030716 (2,3-Dihydro-7-methoxy-2-(3-methoxy-4,5-methylenedioxyphenyl)-3-methyl-5-(1-propenyl)benzofuran)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra