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Showing metabocard for 1-Methoxyphaseollin (HMDB0041172)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:49:52 UTC
Update Date2022-03-07 02:56:54 UTC
HMDB IDHMDB0041172
Secondary Accession Numbers
  • HMDB41172
Metabolite Identification
Common Name1-Methoxyphaseollin
Description1-Methoxyphaseollin belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. 1-Methoxyphaseollin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 1-methoxyphaseollin has been detected, but not quantified in, herbs and spices and tea. This could make 1-methoxyphaseollin a potential biomarker for the consumption of these foods.
Structure
Data?1563863632
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041172 (1-Methoxyphaseollin)


  Mrv0541 05061312262D          

 26 30  0  0  0  0            999 V2000
    7.3066    2.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5271    1.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5798   -0.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9810    2.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6749   -0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740    2.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4818    0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4397    2.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2466    2.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458   -0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1228    0.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1847    1.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2359    1.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978    0.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220    1.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7368    0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3778    1.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    1.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839    0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7987    1.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850    1.9931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249    0.4238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388    0.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103    1.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5437    1.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  9  8  2  0  0  0  0
 11  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13  4  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 16 12  2  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 13  2  0  0  0  0
 20 15  2  0  0  0  0
 20 19  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21  9  1  0  0  0  0
 22 15  1  0  0  0  0
 23  3  1  0  0  0  0
 23 20  1  0  0  0  0
 24 10  1  0  0  0  0
 24 19  1  0  0  0  0
 25 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 16  1  0  0  0  0
 26 21  1  0  0  0  0
M  END
Download

3D MOL for HMDB0041172 (1-Methoxyphaseollin)

HMDB0041172
     RDKit          3D
1-Methoxyphaseollin
 46 50  0  0  0  0  0  0  0  0999 V2000
    5.5280    1.1969    2.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5734    0.1522    1.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7257    0.2794   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2064    0.9327   -1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4813    1.4553   -1.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3790    1.0628   -2.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0867    0.5453   -2.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096   -0.1022   -1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452   -0.2281   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067   -0.8722    1.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6941   -1.3753    1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764   -1.7551   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -1.7440    0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3389   -2.6622    0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830   -2.3968    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1098   -1.1024    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791   -0.1748   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129   -0.4714   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2943    0.3038   -0.5762 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574   -0.6439   -1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5869    1.1793   -0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8763    1.4517   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9032    0.4962    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6649    0.9905    1.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9325    0.4527   -1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4425   -0.7832    0.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1382    2.1367    1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9006    0.9459    2.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5771    1.3975    2.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0942    1.3588   -0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7450    1.5771   -3.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929    0.6841   -3.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291   -2.2120    1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810   -0.5740    1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429   -2.7300   -0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941   -3.6554    0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3912   -3.1598    0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310   -1.0293   -2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8439    1.8866   -0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223    2.4577   -0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0270    2.0173    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0101    0.9033    2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5405    0.3218    1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5702   -0.4344   -1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3909    0.5713   -2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5772    1.3498   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 17 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
  9  3  1  0
 20 12  1  0
 20  8  1  0
 18 13  1  0
 26 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 24 41  1  0
 24 42  1  0
 24 43  1  0
 25 44  1  0
 25 45  1  0
 25 46  1  0
M  END
Download

3D SDF for HMDB0041172 (1-Methoxyphaseollin)


  Mrv0541 05061312262D          

 26 30  0  0  0  0            999 V2000
    7.3066    2.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5271    1.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5798   -0.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9810    2.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6749   -0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740    2.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4818    0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4397    2.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2466    2.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458   -0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1228    0.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1847    1.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2359    1.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978    0.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220    1.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7368    0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3778    1.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    1.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839    0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7987    1.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850    1.9931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249    0.4238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388    0.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103    1.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5437    1.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  9  8  2  0  0  0  0
 11  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13  4  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 16 12  2  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 13  2  0  0  0  0
 20 15  2  0  0  0  0
 20 19  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21  9  1  0  0  0  0
 22 15  1  0  0  0  0
 23  3  1  0  0  0  0
 23 20  1  0  0  0  0
 24 10  1  0  0  0  0
 24 19  1  0  0  0  0
 25 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 16  1  0  0  0  0
 26 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041172

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC2=C1OCC1C2OC2=C1C=CC1=C2C=CC(C)(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O5/c1-21(2)9-8-12-16(26-21)7-5-11-14-10-24-19-13(18(14)25-17(11)12)4-6-15(22)20(19)23-3/h4-9,14,18,22H,10H2,1-3H3

> <INCHI_KEY>
JQFXBCOZQHXLQX-UHFFFAOYSA-N

> <FORMULA>
C21H20O5

> <MOLECULAR_WEIGHT>
352.3805

> <EXACT_MASS>
352.13107375

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.582240842470995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
3.4098467983333323

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.933505143997218

> <JCHEM_PKA_STRONGEST_BASIC>
-4.330021521662648

> <JCHEM_POLAR_SURFACE_AREA>
57.150000000000006

> <JCHEM_REFRACTIVITY>
97.45449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0041172 (1-Methoxyphaseollin)

HMDB0041172
     RDKit          3D
1-Methoxyphaseollin
 46 50  0  0  0  0  0  0  0  0999 V2000
    5.5280    1.1969    2.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5734    0.1522    1.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7257    0.2794   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2064    0.9327   -1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4813    1.4553   -1.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3790    1.0628   -2.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0867    0.5453   -2.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096   -0.1022   -1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452   -0.2281   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067   -0.8722    1.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6941   -1.3753    1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764   -1.7551   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -1.7440    0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3389   -2.6622    0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830   -2.3968    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1098   -1.1024    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791   -0.1748   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129   -0.4714   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2943    0.3038   -0.5762 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574   -0.6439   -1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5869    1.1793   -0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8763    1.4517   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9032    0.4962    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6649    0.9905    1.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9325    0.4527   -1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4425   -0.7832    0.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1382    2.1367    1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9006    0.9459    2.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5771    1.3975    2.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0942    1.3588   -0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7450    1.5771   -3.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929    0.6841   -3.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291   -2.2120    1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810   -0.5740    1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429   -2.7300   -0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941   -3.6554    0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3912   -3.1598    0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310   -1.0293   -2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8439    1.8866   -0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223    2.4577   -0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0270    2.0173    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0101    0.9033    2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5405    0.3218    1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5702   -0.4344   -1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3909    0.5713   -2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5772    1.3498   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 17 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
  9  3  1  0
 20 12  1  0
 20  8  1  0
 18 13  1  0
 26 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 24 41  1  0
 24 42  1  0
 24 43  1  0
 25 44  1  0
 25 45  1  0
 25 46  1  0
M  END
Download

PDB for HMDB0041172 (1-Methoxyphaseollin)

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      13.639   4.614   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.051   2.677   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.082  -0.673   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.698   4.224   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.726  -0.169   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.191   4.545   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.233   0.151   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.154   4.224   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.660   4.545   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.125  -0.169   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.696   0.975   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.678   2.760   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.174   2.760   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.156   0.975   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.161   3.400   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.709   1.615   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.172   2.440   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.680   2.440   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.143   1.615   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.637   1.936   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.691   3.400   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.345   3.720   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.606   0.791   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.619   0.151   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.926   3.345   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      12.215   1.936   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   21                                                            
CONECT    3   23                                                            
CONECT    4    6   13                                                       
CONECT    5    7   11                                                       
CONECT    6    4   15                                                       
CONECT    7    5   16                                                       
CONECT    8    9   12                                                       
CONECT    9    8   21                                                       
CONECT   10   14   24                                                       
CONECT   11    5   14   17                                                  
CONECT   12    8   16   17                                                  
CONECT   13    4   18   19                                                  
CONECT   14   10   11   18                                                  
CONECT   15    6   20   22                                                  
CONECT   16    7   12   26                                                  
CONECT   17   11   12   25                                                  
CONECT   18   13   14   25                                                  
CONECT   19   13   20   24                                                  
CONECT   20   15   19   23                                                  
CONECT   21    1    2    9   26                                             
CONECT   22   15                                                            
CONECT   23    3   20                                                       
CONECT   24   10   19                                                       
CONECT   25   17   18                                                       
CONECT   26   16   21                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END
Download

3D PDB for HMDB0041172 (1-Methoxyphaseollin)

COMPND    HMDB0041172
HETATM    1  C1  UNL     1       5.528   1.197   2.008  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.573   0.152   1.056  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.726   0.279  -0.046  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.206   0.933  -1.176  1.00  0.00           C  
HETATM    5  O2  UNL     1       6.481   1.455  -1.245  1.00  0.00           O  
HETATM    6  C4  UNL     1       4.379   1.063  -2.267  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.087   0.545  -2.227  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.610  -0.102  -1.107  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.445  -0.228  -0.019  1.00  0.00           C  
HETATM   10  O3  UNL     1       3.007  -0.872   1.128  1.00  0.00           O  
HETATM   11  C8  UNL     1       1.694  -1.375   1.262  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.076  -1.755  -0.062  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.398  -1.744   0.121  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.339  -2.662   0.515  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.683  -2.397   0.609  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.110  -1.102   0.280  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.179  -0.175  -0.115  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.813  -0.471  -0.203  1.00  0.00           C  
HETATM   19  O4  UNL     1       0.294   0.304  -0.576  1.00  0.00           O  
HETATM   20  C16 UNL     1       1.257  -0.644  -1.065  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.587   1.179  -0.462  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.876   1.452  -0.375  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.903   0.496   0.041  1.00  0.00           C  
HETATM   24  C20 UNL     1      -5.665   0.990   1.278  1.00  0.00           C  
HETATM   25  C21 UNL     1      -5.932   0.453  -1.095  1.00  0.00           C  
HETATM   26  O5  UNL     1      -4.443  -0.783   0.358  1.00  0.00           O  
HETATM   27  H1  UNL     1       5.138   2.137   1.560  1.00  0.00           H  
HETATM   28  H2  UNL     1       4.901   0.946   2.891  1.00  0.00           H  
HETATM   29  H3  UNL     1       6.577   1.397   2.328  1.00  0.00           H  
HETATM   30  H4  UNL     1       7.094   1.359  -0.437  1.00  0.00           H  
HETATM   31  H5  UNL     1       4.745   1.577  -3.168  1.00  0.00           H  
HETATM   32  H6  UNL     1       2.493   0.684  -3.119  1.00  0.00           H  
HETATM   33  H7  UNL     1       1.729  -2.212   1.959  1.00  0.00           H  
HETATM   34  H8  UNL     1       1.081  -0.574   1.726  1.00  0.00           H  
HETATM   35  H9  UNL     1       1.443  -2.730  -0.437  1.00  0.00           H  
HETATM   36  H10 UNL     1      -0.994  -3.655   0.765  1.00  0.00           H  
HETATM   37  H11 UNL     1      -3.391  -3.160   0.927  1.00  0.00           H  
HETATM   38  H12 UNL     1       0.931  -1.029  -2.067  1.00  0.00           H  
HETATM   39  H13 UNL     1      -1.844   1.887  -0.767  1.00  0.00           H  
HETATM   40  H14 UNL     1      -4.222   2.458  -0.627  1.00  0.00           H  
HETATM   41  H15 UNL     1      -6.027   2.017   1.151  1.00  0.00           H  
HETATM   42  H16 UNL     1      -5.010   0.903   2.154  1.00  0.00           H  
HETATM   43  H17 UNL     1      -6.540   0.322   1.387  1.00  0.00           H  
HETATM   44  H18 UNL     1      -6.570  -0.434  -1.042  1.00  0.00           H  
HETATM   45  H19 UNL     1      -5.391   0.571  -2.054  1.00  0.00           H  
HETATM   46  H20 UNL     1      -6.577   1.350  -0.965  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5    6
CONECT    5   30
CONECT    6    7    7   31
CONECT    7    8   32
CONECT    8    9    9   20
CONECT    9   10
CONECT   10   11
CONECT   11   12   33   34
CONECT   12   13   20   35
CONECT   13   14   14   18
CONECT   14   15   36
CONECT   15   16   16   37
CONECT   16   17   26
CONECT   17   18   18   21
CONECT   18   19
CONECT   19   20
CONECT   20   38
CONECT   21   22   22   39
CONECT   22   23   40
CONECT   23   24   25   26
CONECT   24   41   42   43
CONECT   25   44   45   46
END
Download

SMILES for HMDB0041172 (1-Methoxyphaseollin)

COC1=C(O)C=CC2=C1OCC1C2OC2=C1C=CC1=C2C=CC(C)(C)O1
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INCHI for HMDB0041172 (1-Methoxyphaseollin)

InChI=1S/C21H20O5/c1-21(2)9-8-12-16(26-21)7-5-11-14-10-24-19-13(18(14)25-17(11)12)4-6-15(22)20(19)23-3/h4-9,14,18,22H,10H2,1-3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC21H20O5
Average Molecular Weight352.3805
Monoisotopic Molecular Weight352.13107375
IUPAC Name6-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol
Traditional Name6-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol
CAS Registry Number157226-48-7
SMILES
COC1=C(O)C=CC2=C1OCC1C2OC2=C1C=CC1=C2C=CC(C)(C)O1
InChI Identifier
InChI=1S/C21H20O5/c1-21(2)9-8-12-16(26-21)7-5-11-14-10-24-19-13(18(14)25-17(11)12)4-6-15(22)20(19)23-3/h4-9,14,18,22H,10H2,1-3H3
InChI KeyJQFXBCOZQHXLQX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassFuranoisoflavonoids
Direct ParentPterocarpans
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0073 g/LALOGPS
logP3.95ALOGPS
logP3.41ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)9.93ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area57.15 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity97.45 m³·mol⁻¹ChemAxon
Polarizability37.58 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+181.29531661259
DarkChem[M-H]-183.3431661259
DeepCCS[M+H]+179.63830932474
DeepCCS[M-H]-177.26830932474
DeepCCS[M-2H]-211.57230932474
DeepCCS[M+Na]+186.830932474
AllCCS[M+H]+185.732859911
AllCCS[M+H-H2O]+182.532859911
AllCCS[M+NH4]+188.732859911
AllCCS[M+Na]+189.632859911
AllCCS[M-H]-191.032859911
AllCCS[M+Na-2H]-190.632859911
AllCCS[M+HCOO]-190.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-MethoxyphaseollinCOC1=C(O)C=CC2=C1OCC1C2OC2=C1C=CC1=C2C=CC(C)(C)O14048.8Standard polar33892256
1-MethoxyphaseollinCOC1=C(O)C=CC2=C1OCC1C2OC2=C1C=CC1=C2C=CC(C)(C)O12845.6Standard non polar33892256
1-MethoxyphaseollinCOC1=C(O)C=CC2=C1OCC1C2OC2=C1C=CC1=C2C=CC(C)(C)O12899.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Methoxyphaseollin,1TMS,isomer #1COC1=C(O[Si](C)(C)C)C=CC2=C1OCC1C3=CC=C4OC(C)(C)C=CC4=C3OC212916.0Semi standard non polar33892256
1-Methoxyphaseollin,1TBDMS,isomer #1COC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1OCC1C3=CC=C4OC(C)(C)C=CC4=C3OC213143.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methoxyphaseollin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fe0-0549000000-84574f3f823ff5a86b482017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methoxyphaseollin GC-MS (1 TMS) - 70eV, Positivesplash10-0a4i-3446900000-e81ca1a1137463cd257d2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methoxyphaseollin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxyphaseollin 10V, Negative-QTOFsplash10-0udi-0009000000-ca53e21a81a838e9d8c42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxyphaseollin 20V, Negative-QTOFsplash10-0udi-0029000000-030d0692dde8c1a849ea2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxyphaseollin 40V, Negative-QTOFsplash10-05di-0392000000-72210f2377f63b8a270e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxyphaseollin 10V, Negative-QTOFsplash10-0udi-0009000000-05df88930ebcf3252a3c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxyphaseollin 20V, Negative-QTOFsplash10-0udi-0019000000-09cbdfd850e1dd2c82e62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxyphaseollin 40V, Negative-QTOFsplash10-004i-1396000000-5f90148694549d221a3e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxyphaseollin 10V, Positive-QTOFsplash10-0udr-1719000000-9fb58378621d18177bdf2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxyphaseollin 20V, Positive-QTOFsplash10-0f7a-3889000000-f1e8b1c37bfe27a49d262017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxyphaseollin 40V, Positive-QTOFsplash10-000i-7900000000-fb7988bda0e1c494cc852017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxyphaseollin 10V, Positive-QTOFsplash10-0udi-0009000000-2df5fd0e444f819c89d02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxyphaseollin 20V, Positive-QTOFsplash10-0udi-0019000000-61d5d4d3d62a15ba67402021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxyphaseollin 40V, Positive-QTOFsplash10-004r-0922000000-131fd41255a595dd981e2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB021063
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131753054
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .