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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 16:49:57 UTC

Update Date

2021-09-23 16:49:57 UTC

HMDB ID

HMDB0302315

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Lappaol B

Description

4-[(3,4-dimethoxyphenyl)methyl]-3-{[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl}oxolan-2-one 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 4-[(3,4-dimethoxyphenyl)methyl]-3-{[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl}oxolan-2-one.

Structure

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


  Mrv0541 02241223352D          

 40 44  0  0  0  0            999 V2000
    0.0400    1.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8505    1.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932    2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6069    3.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020    3.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4456    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7691    3.6463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077    4.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8505    4.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0125   -2.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641   -3.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641   -4.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0125   -4.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417   -4.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417   -3.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708   -2.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708   -1.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4708   -4.4560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3901    0.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0407   -1.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7691   -1.4581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175   -0.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3901   -3.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999   -3.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 27  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
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 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END

HMDB0302315
     RDKit          3D
Lappaol B
 74 78  0  0  0  0  0  0  0  0999 V2000
    6.4806    2.5162    1.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9385    1.3140    2.3928 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2645    0.1201    2.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9934    0.0389    1.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2750   -1.1358    1.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152   -1.1314    1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2304    0.0625    1.7338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    0.5715    0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114    1.5395    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126    2.1246    1.7382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8712    3.1105    1.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104    1.8208   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219    1.2287   -1.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321    1.5191   -3.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6880    0.7717   -4.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2215   -0.6286   -1.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3751   -0.7313   -0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3299   -1.7069   -1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4615   -1.8475   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6393   -1.0011    0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7052   -0.0273    1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9518   -0.0342   -0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443   -1.0261   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8150   -2.2691    2.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8148   -1.0166    2.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40 74  1  0
M  END


  Mrv0541 02241223352D          

 40 44  0  0  0  0            999 V2000
    0.0400    1.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8505    1.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4175   -0.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9844   -2.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8231   -2.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3901   -3.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999   -3.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 27  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 37  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302315

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(CC2C(CC3=CC=C(OC)C(OC)=C3)COC2=O)=CC2=C1OC(C2CO)C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H34O9/c1-35-25-8-5-17(12-27(25)37-3)9-20-16-39-31(34)21(20)10-18-11-22-23(15-32)29(40-30(22)28(13-18)38-4)19-6-7-24(33)26(14-19)36-2/h5-8,11-14,20-21,23,29,32-33H,9-10,15-16H2,1-4H3

> <INCHI_KEY>
KNSPNZVXPUCWMJ-UHFFFAOYSA-N

> <FORMULA>
C31H34O9

> <MOLECULAR_WEIGHT>
550.5963

> <EXACT_MASS>
550.220282686

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
58.64848501186277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(3,4-dimethoxyphenyl)methyl]-3-{[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl}oxolan-2-one

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
3.9163136659999997

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.194571954970488

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.909972272330279

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7136952269724253

> <JCHEM_POLAR_SURFACE_AREA>
112.91000000000003

> <JCHEM_REFRACTIVITY>
146.937

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(3,4-dimethoxyphenyl)methyl]-3-{[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl}oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302315
     RDKit          3D
Lappaol B
 74 78  0  0  0  0  0  0  0  0999 V2000
    6.4806    2.5162    1.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9385    1.3140    2.3928 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2645    0.1201    2.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9934    0.0389    1.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2750   -1.1358    1.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152   -1.1314    1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2304    0.0625    1.7338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    0.5715    0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114    1.5395    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126    2.1246    1.7382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8712    3.1105    1.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104    1.8208   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219    1.2287   -1.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321    1.5191   -3.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1367    0.4921   -3.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6880    0.7717   -4.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637    1.0822   -5.9219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0397    0.6298   -4.8955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4937    0.3026   -3.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301    0.4958   -2.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2215   -0.6286   -1.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3751   -0.7313   -0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3299   -1.7069   -1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4615   -1.8475   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6393   -1.0011    0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7528   -1.1150    1.6286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7079   -2.1181    1.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7052   -0.0273    1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9533    0.7738    2.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1959    1.8236    2.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5914    0.0874    0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349    0.2652   -1.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9518   -0.0342   -0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443   -1.0261   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7533   -2.3316   -0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8670   -2.2442   -2.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150   -2.2691    2.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1060   -2.1983    2.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8148   -1.0166    2.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957   -1.0243    3.4784 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8396    2.4106    0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3420    3.1528    1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9699    3.1461    2.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5382    0.9422    1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523   -2.0422    1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187    4.0970    2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250    3.2442    0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5149    2.8381    2.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7733    2.5751   -0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6762    1.6008   -3.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044    2.5436   -3.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -0.5440   -3.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8137   -0.7692   -3.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3574    0.9475   -3.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3591    1.4893   -2.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1504   -1.5730   -2.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2733   -0.5961   -1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1955   -2.3718   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2012   -2.6145   -0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6241   -2.0113    1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0072   -2.0732    0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2853   -3.1403    1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8237    2.5604    3.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4221    1.4406    3.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6836    2.4100    1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534    0.8330    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850   -0.2178   -2.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9827   -0.5648   -0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4928   -3.0984   -0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7473   -2.7129   -0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5804   -2.7989   -2.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910   -3.2323    2.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5113   -3.1125    3.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5057   -1.8615    3.8627 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  2  0
 13 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  5 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39  3  1  0
 34  6  1  0
 33  8  1  0
 20 15  1  0
 31 22  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  6 45  1  0
 11 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 23 58  1  0
 24 59  1  0
 27 60  1  0
 27 61  1  0
 27 62  1  0
 30 63  1  0
 30 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 34 68  1  0
 35 69  1  0
 35 70  1  0
 36 71  1  0
 37 72  1  0
 38 73  1  0
 40 74  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.075   3.175   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.588   3.478   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.041   4.840   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.133   6.049   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.377   5.747   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.832   4.235   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.436   6.806   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.134   8.318   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.588   7.562   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.890  -5.293   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.680  -6.049   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.680  -7.562   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.890  -8.318   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.251  -7.562   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.251  -6.049   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.612  -5.141   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.612  -3.630   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.973  -7.562   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.612  -8.318   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.680  -5.293   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.041  -6.049   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.193  -7.562   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.704  -7.865   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.462   1.511   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.101   2.117   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.738   1.209   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.377   1.664   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.529   0.453   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.377  -0.757   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.738  -0.303   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.949  -1.362   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.646  -2.872   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.134  -3.175   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.076  -2.267   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.436  -2.722   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.646  -1.664   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.704  -3.931   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.403  -5.293   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.462  -6.502   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.973  -6.352   0.000  0.00  0.00           O+0
CONECT    1    2    6   27                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    1    5                                                       
CONECT    7    5    8                                                       
CONECT    8    7                                                            
CONECT    9    4                                                            
CONECT   10   11   15                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   10   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19   14   18                                                       
CONECT   20   11   21                                                       
CONECT   21   20   22   38                                                  
CONECT   22   21   23                                                       
CONECT   23   22   39                                                       
CONECT   24   25                                                            
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27    1   26   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   26   29   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   29   33   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   32   38                                                       
CONECT   38   21   37   39                                                  
CONECT   39   23   38   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

COMPND    HMDB0302315
HETATM    1  C1  UNL     1       6.481   2.516   1.890  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.939   1.314   2.393  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.264   0.120   2.414  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.993   0.039   1.901  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.275  -1.136   1.899  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.915  -1.131   1.318  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.230   0.063   1.734  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.525   0.572   0.660  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.511   1.539   0.560  1.00  0.00           C  
HETATM   10  O3  UNL     1       0.113   2.125   1.738  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.871   3.111   1.854  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.010   1.821  -0.686  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.422   1.229  -1.852  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.132   1.519  -3.195  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.137   0.492  -3.579  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.688   0.772  -4.940  1.00  0.00           C  
HETATM   17  O4  UNL     1      -0.964   1.082  -5.922  1.00  0.00           O  
HETATM   18  O5  UNL     1      -3.040   0.630  -4.896  1.00  0.00           O  
HETATM   19  C14 UNL     1      -3.494   0.303  -3.621  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.330   0.496  -2.694  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.222  -0.629  -1.688  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.375  -0.731  -0.780  1.00  0.00           C  
HETATM   23  C18 UNL     1      -4.330  -1.707  -1.061  1.00  0.00           C  
HETATM   24  C19 UNL     1      -5.461  -1.847  -0.267  1.00  0.00           C  
HETATM   25  C20 UNL     1      -5.639  -1.001   0.817  1.00  0.00           C  
HETATM   26  O6  UNL     1      -6.753  -1.115   1.629  1.00  0.00           O  
HETATM   27  C21 UNL     1      -7.708  -2.118   1.330  1.00  0.00           C  
HETATM   28  C22 UNL     1      -4.705  -0.027   1.110  1.00  0.00           C  
HETATM   29  O7  UNL     1      -4.953   0.774   2.193  1.00  0.00           O  
HETATM   30  C23 UNL     1      -4.196   1.824   2.694  1.00  0.00           C  
HETATM   31  C24 UNL     1      -3.591   0.087   0.306  1.00  0.00           C  
HETATM   32  C25 UNL     1       1.435   0.265  -1.728  1.00  0.00           C  
HETATM   33  C26 UNL     1       1.952  -0.034  -0.500  1.00  0.00           C  
HETATM   34  C27 UNL     1       3.044  -1.026  -0.162  1.00  0.00           C  
HETATM   35  C28 UNL     1       2.753  -2.332  -0.871  1.00  0.00           C  
HETATM   36  O8  UNL     1       2.867  -2.244  -2.232  1.00  0.00           O  
HETATM   37  C29 UNL     1       4.815  -2.269   2.415  1.00  0.00           C  
HETATM   38  C30 UNL     1       6.106  -2.198   2.940  1.00  0.00           C  
HETATM   39  C31 UNL     1       6.815  -1.017   2.936  1.00  0.00           C  
HETATM   40  O9  UNL     1       8.096  -1.024   3.478  1.00  0.00           O  
HETATM   41  H1  UNL     1       5.840   2.411   0.980  1.00  0.00           H  
HETATM   42  H2  UNL     1       7.342   3.153   1.545  1.00  0.00           H  
HETATM   43  H3  UNL     1       5.970   3.146   2.664  1.00  0.00           H  
HETATM   44  H4  UNL     1       4.538   0.942   1.483  1.00  0.00           H  
HETATM   45  H5  UNL     1       2.352  -2.042   1.593  1.00  0.00           H  
HETATM   46  H6  UNL     1      -0.419   4.097   2.182  1.00  0.00           H  
HETATM   47  H7  UNL     1      -1.525   3.244   0.991  1.00  0.00           H  
HETATM   48  H8  UNL     1      -1.515   2.838   2.739  1.00  0.00           H  
HETATM   49  H9  UNL     1      -0.773   2.575  -0.776  1.00  0.00           H  
HETATM   50  H10 UNL     1       0.676   1.601  -3.963  1.00  0.00           H  
HETATM   51  H11 UNL     1      -0.604   2.544  -3.107  1.00  0.00           H  
HETATM   52  H12 UNL     1      -0.701  -0.544  -3.562  1.00  0.00           H  
HETATM   53  H13 UNL     1      -3.814  -0.769  -3.599  1.00  0.00           H  
HETATM   54  H14 UNL     1      -4.357   0.948  -3.304  1.00  0.00           H  
HETATM   55  H15 UNL     1      -2.359   1.489  -2.187  1.00  0.00           H  
HETATM   56  H16 UNL     1      -2.150  -1.573  -2.314  1.00  0.00           H  
HETATM   57  H17 UNL     1      -1.273  -0.596  -1.144  1.00  0.00           H  
HETATM   58  H18 UNL     1      -4.195  -2.372  -1.899  1.00  0.00           H  
HETATM   59  H19 UNL     1      -6.201  -2.614  -0.491  1.00  0.00           H  
HETATM   60  H20 UNL     1      -8.624  -2.011   1.966  1.00  0.00           H  
HETATM   61  H21 UNL     1      -8.007  -2.073   0.264  1.00  0.00           H  
HETATM   62  H22 UNL     1      -7.285  -3.140   1.509  1.00  0.00           H  
HETATM   63  H23 UNL     1      -4.824   2.560   3.251  1.00  0.00           H  
HETATM   64  H24 UNL     1      -3.422   1.441   3.376  1.00  0.00           H  
HETATM   65  H25 UNL     1      -3.684   2.410   1.888  1.00  0.00           H  
HETATM   66  H26 UNL     1      -2.853   0.833   0.514  1.00  0.00           H  
HETATM   67  H27 UNL     1       1.785  -0.218  -2.625  1.00  0.00           H  
HETATM   68  H28 UNL     1       3.983  -0.565  -0.489  1.00  0.00           H  
HETATM   69  H29 UNL     1       3.493  -3.098  -0.523  1.00  0.00           H  
HETATM   70  H30 UNL     1       1.747  -2.713  -0.618  1.00  0.00           H  
HETATM   71  H31 UNL     1       3.580  -2.799  -2.623  1.00  0.00           H  
HETATM   72  H32 UNL     1       4.291  -3.232   2.443  1.00  0.00           H  
HETATM   73  H33 UNL     1       6.511  -3.112   3.341  1.00  0.00           H  
HETATM   74  H34 UNL     1       8.506  -1.861   3.863  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3
CONECT    3    4    4   39
CONECT    4    5   44
CONECT    5    6   37   37
CONECT    6    7   34   45
CONECT    7    8
CONECT    8    9    9   33
CONECT    9   10   12
CONECT   10   11
CONECT   11   46   47   48
CONECT   12   13   13   49
CONECT   13   14   32
CONECT   14   15   50   51
CONECT   15   16   20   52
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   53   54
CONECT   20   21   55
CONECT   21   22   56   57
CONECT   22   23   23   31
CONECT   23   24   58
CONECT   24   25   25   59
CONECT   25   26   28
CONECT   26   27
CONECT   27   60   61   62
CONECT   28   29   31   31
CONECT   29   30
CONECT   30   63   64   65
CONECT   31   66
CONECT   32   33   33   67
CONECT   33   34
CONECT   34   35   68
CONECT   35   36   69   70
CONECT   36   71
CONECT   37   38   72
CONECT   38   39   39   73
CONECT   39   40
CONECT   40   74
END

HMDB0302315
     RDKit          3D
Lappaol B
 74 78  0  0  0  0  0  0  0  0999 V2000
    6.4806    2.5162    1.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9385    1.3140    2.3928 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2645    0.1201    2.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9934    0.0389    1.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2750   -1.1358    1.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152   -1.1314    1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2304    0.0625    1.7338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    0.5715    0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114    1.5395    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126    2.1246    1.7382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8712    3.1105    1.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104    1.8208   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219    1.2287   -1.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321    1.5191   -3.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1367    0.4921   -3.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6880    0.7717   -4.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637    1.0822   -5.9219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0397    0.6298   -4.8955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4937    0.3026   -3.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301    0.4958   -2.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2215   -0.6286   -1.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3751   -0.7313   -0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3299   -1.7069   -1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4615   -1.8475   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6393   -1.0011    0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7528   -1.1150    1.6286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7079   -2.1181    1.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7052   -0.0273    1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9533    0.7738    2.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1959    1.8236    2.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5914    0.0874    0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349    0.2652   -1.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9518   -0.0342   -0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443   -1.0261   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7533   -2.3316   -0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8670   -2.2442   -2.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150   -2.2691    2.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1060   -2.1983    2.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8148   -1.0166    2.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957   -1.0243    3.4784 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8396    2.4106    0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3420    3.1528    1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9699    3.1461    2.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5382    0.9422    1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523   -2.0422    1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187    4.0970    2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250    3.2442    0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5149    2.8381    2.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7733    2.5751   -0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6762    1.6008   -3.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044    2.5436   -3.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -0.5440   -3.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8137   -0.7692   -3.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3574    0.9475   -3.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3591    1.4893   -2.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1504   -1.5730   -2.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2733   -0.5961   -1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1955   -2.3718   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2012   -2.6145   -0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6241   -2.0113    1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0072   -2.0732    0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2853   -3.1403    1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8237    2.5604    3.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4221    1.4406    3.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6836    2.4100    1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534    0.8330    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850   -0.2178   -2.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9827   -0.5648   -0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4928   -3.0984   -0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7473   -2.7129   -0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5804   -2.7989   -2.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910   -3.2323    2.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5113   -3.1125    3.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5057   -1.8615    3.8627 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  2  0
 13 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  5 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39  3  1  0
 34  6  1  0
 33  8  1  0
 20 15  1  0
 31 22  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  6 45  1  0
 11 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 23 58  1  0
 24 59  1  0
 27 60  1  0
 27 61  1  0
 27 62  1  0
 30 63  1  0
 30 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 34 68  1  0
 35 69  1  0
 35 70  1  0
 36 71  1  0
 37 72  1  0
 38 73  1  0
 40 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₁H₃₄O₉

Average Molecular Weight

550.5963

Monoisotopic Molecular Weight

550.220282686

IUPAC Name

4-[(3,4-dimethoxyphenyl)methyl]-3-{[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl}oxolan-2-one

Traditional Name

4-[(3,4-dimethoxyphenyl)methyl]-3-{[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl}oxolan-2-one

CAS Registry Number

Not Available

SMILES

COC1=CC(CC2C(CC3=CC=C(OC)C(OC)=C3)COC2=O)=CC2=C1OC(C2CO)C1=CC(OC)=C(O)C=C1

InChI Identifier

InChI=1S/C31H34O9/c1-35-25-8-5-17(12-27(25)37-3)9-20-16-39-31(34)21(20)10-18-11-22-23(15-32)29(40-30(22)28(13-18)38-4)19-6-7-24(33)26(14-19)36-2/h5-8,11-14,20-21,23,29,32-33H,9-10,15-16H2,1-4H3

InChI Key

KNSPNZVXPUCWMJ-UHFFFAOYSA-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
Dibenzylbutyrolactone
Lignan lactone
Tetrahydrofuran lignan
Furanoid lignan
9,9p-epoxylignan
Norlignan skeleton
Neolignan skeleton
Methoxyphenol
O-dimethoxybenzene
Dimethoxybenzene
Benzofuran
Coumaran
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Gamma butyrolactone
Tetrahydrofuran
Lactone
Carboxylic acid ester
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Primary alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Burdock (FooDB: FOOD00017)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.92	ALOGPS
logP	3.92	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	9.91	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	112.91 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	146.94 m³·mol⁻¹	ChemAxon
Polarizability	58.65 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	233.923	32859911
AllCCS	[M+H-H2O]+	232.084	32859911
AllCCS	[M+Na]+	236.083	32859911
AllCCS	[M+NH4]+	235.604	32859911
AllCCS	[M-H]-	231.174	32859911
AllCCS	[M+Na-2H]-	233.41	32859911
AllCCS	[M+HCOO]-	236.022	32859911
DeepCCS	[M+H]+	215.087	30932474
DeepCCS	[M-H]-	212.691	30932474
DeepCCS	[M-2H]-	245.575	30932474
DeepCCS	[M+Na]+	221.0	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lappaol B 10V, Positive-QTOF	splash10-0ue9-0101190000-496f2c4cfe37134966df	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lappaol B 20V, Positive-QTOF	splash10-0fha-0534590000-fab46d51cc62f86f16ca	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lappaol B 40V, Positive-QTOF	splash10-0w29-0900000000-a0b32bcda17fb147b59f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lappaol B 10V, Negative-QTOF	splash10-0002-0000090000-bcf44156401f7386ea9e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lappaol B 20V, Negative-QTOF	splash10-0kus-0010190000-f5109794eb92f43f7d62	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lappaol B 40V, Negative-QTOF	splash10-0udi-0221490000-9b1e7fadbd5680ff6900	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lappaol B 10V, Positive-QTOF	splash10-0udi-0100190000-e9f252aa0a007459a67b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lappaol B 20V, Positive-QTOF	splash10-0uy0-0552190000-c90ddb5d038bb7708d32	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lappaol B 40V, Positive-QTOF	splash10-0pbi-0910250000-90a7fd14657959e45cc8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lappaol B 10V, Negative-QTOF	splash10-0002-0000090000-dc35a94a50861a760cfe	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lappaol B 20V, Negative-QTOF	splash10-0f72-0000290000-ca56b693b1aece218b9e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lappaol B 40V, Negative-QTOF	splash10-0cdj-1243790000-099285772dfff31b3446	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB004111

KNApSAcK ID

Not Available

Chemspider ID

286853

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Lappaol B (HMDB0302315)

MOL for HMDB0302315 (Lappaol B)

3D MOL for HMDB0302315 (Lappaol B)

3D SDF for HMDB0302315 (Lappaol B)

3D-SDF for HMDB0302315 (Lappaol B)

PDB for HMDB0302315 (Lappaol B)

3D PDB for HMDB0302315 (Lappaol B)

SMILES for HMDB0302315 (Lappaol B)

INCHI for HMDB0302315 (Lappaol B)

Structure for HMDB0302315 (Lappaol B)

3D Structure for HMDB0302315 (Lappaol B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra