NP-MRD: Showing NP-Card for (3r,4r)-4-[(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)methyl]-3-{[(2s,3r)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl}oxolan-2-one (NP0290610)

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Record Information

Version

2.0

Created at

2022-09-09 21:22:23 UTC

Updated at

2022-09-09 21:22:23 UTC

NP-MRD ID

NP0290610

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Arctignan H belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. (3r,4r)-4-[(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)methyl]-3-{[(2s,3r)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl}oxolan-2-one is found in Arctium lappa. Based on a literature review very few articles have been published on Arctignan H.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092223222D          

 53 58  0  0  1  0            999 V2000
   12.3265    6.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1549    5.9245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3703    5.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1988    4.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142    4.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2426    3.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8557    3.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4580    3.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2865    2.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8996    2.1867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8449    4.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0603    3.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    3.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1041    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4911    3.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7064    3.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5349    2.2710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0869    1.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    0.9434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675    1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    0.5629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    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    0.6979    0.0000 C   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
    1.9233   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9233    1.9354    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
    1.1387    2.1904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    3.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6462    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5837    2.2374    0.0000 C   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
    6.6626    4.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4472    4.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7572    6.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9287    7.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
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 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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 19 20  1  0  0  0  0
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 20 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 24 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  2  0  0  0  0
 36 44  1  0  0  0  0
 35 45  1  0  0  0  0
 29 45  1  0  0  0  0
 15 46  1  0  0  0  0
 46 47  2  0  0  0  0
 12 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
  5 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
  3 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

     RDKit          3D

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 20 21  2  0
 24 25  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  2  0
 25 26  1  0
 44 36  1  0
 30 29  1  0
 20 22  1  0
 46 15  1  0
  4  5  1  0
 28 75  1  0
 28 76  1  0
 28 77  1  0
 35 83  1  1
 32 79  1  6
 33 80  1  0
 33 81  1  0
 34 82  1  0
 31 78  1  0
 23 72  1  0
 23 73  1  0
 22 71  1  1
 17 68  1  6
 16 66  1  0
 16 67  1  0
 14 65  1  0
 13 64  1  0
  8 60  1  6
  9 61  1  0
  9 62  1  0
 10 63  1  0
  6 58  1  1
  7 59  1  0
 50 95  1  0
 51 96  1  0
 53 97  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  4 57  1  0
 49 92  1  0
 49 93  1  0
 49 94  1  0
 46 91  1  0
 18 69  1  0
 18 70  1  0
 25 74  1  0
 37 84  1  0
 38 85  1  0
 40 86  1  0
 43 87  1  0
 43 88  1  0
 43 89  1  0
 44 90  1  0
M  END


  Mrv1652309092223222D          

 53 58  0  0  1  0            999 V2000
   12.3265    6.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1549    5.9245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3703    5.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1988    4.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142    4.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2426    3.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8557    3.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4580    3.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2865    2.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8996    2.1867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8449    4.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0603    3.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    3.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1041    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4911    3.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7064    3.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5349    2.2710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0869    1.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    0.9434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675    1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    0.5629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    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    0.6979    0.0000 C   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
    1.9233   -0.5396    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
    1.9233    1.9354    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
    1.1387    2.1904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    3.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   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
    6.6626    4.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4472    4.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6187    5.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4033    5.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8011    5.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9726    5.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7572    6.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9287    7.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 24 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  2  0  0  0  0
 36 44  1  0  0  0  0
 35 45  1  0  0  0  0
 29 45  1  0  0  0  0
 15 46  1  0  0  0  0
 46 47  2  0  0  0  0
 12 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
  5 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
  3 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0290610

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2O[C@@H]([C@@H](CO)C2=CC(C[C@@H]2[C@@H](CC3=CC=C(OC(CO)C(O)C4=CC=C(O)C(OC)=C4)C(OC)=C3)COC2=O)=C1)C1=CC=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H44O13/c1-47-32-16-23(6-8-29(32)43)37(45)36(19-42)52-31-10-5-21(14-34(31)49-3)11-25-20-51-40(46)26(25)12-22-13-27-28(18-41)38(53-39(27)35(15-22)50-4)24-7-9-30(44)33(17-24)48-2/h5-10,13-17,25-26,28,36-38,41-45H,11-12,18-20H2,1-4H3/t25-,26+,28-,36?,37?,38+/m0/s1

> <INCHI_KEY>
IRSYJVZSCKQGDP-RAYPVMOISA-N

> <FORMULA>
C40H44O13

> <MOLECULAR_WEIGHT>
732.779

> <EXACT_MASS>
732.278191477

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
76.13502474442255

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
3.9188803120000006

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.210239765332512

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.608308563184771

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7136952269724253

> <JCHEM_POLAR_SURFACE_AREA>
182.82999999999996

> <JCHEM_REFRACTIVITY>
191.91869999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      23.009  12.565   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      22.689  11.059   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      21.225  10.583   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.904   9.077   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.440   8.601   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.120   7.095   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      20.264   6.064   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      17.655   6.619   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.335   5.112   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      18.479   4.082   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      16.511   7.649   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      15.046   7.173   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.726   5.667   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.261   5.191   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.117   6.221   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.652   5.746   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.332   4.239   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.362   3.095   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.592   1.761   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.086   2.081   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.941   1.051   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.925   3.613   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.924  -0.237   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.590  -1.007   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.650   5.553   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.143   5.874   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.090   1.509   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.630   1.509   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.400   2.843   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.940   2.843   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.630   4.177   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.400   5.510   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.630   6.844   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.090   4.177   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      12.437   7.728   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.901   8.204   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      14.222   9.710   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      15.686  10.186   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      18.295   9.631   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      18.616  11.138   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      20.080  11.614   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      20.400  13.120   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   52                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   50                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   47                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   46                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   17   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30   45                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   24                                                       
CONECT   32   30   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36   45                                                  
CONECT   36   35   37   44                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   36                                                       
CONECT   45   35   29                                                       
CONECT   46   15   47                                                       
CONECT   47   46   12   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50    5   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51    3   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₄O₁₃

Average Mass

732.7790 Da

Monoisotopic Mass

732.27819 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C2O[C@@H]([C@@H](CO)C2=CC(C[C@@H]2[C@@H](CC3=CC=C(OC(CO)C(O)C4=CC=C(O)C(OC)=C4)C(OC)=C3)COC2=O)=C1)C1=CC=C(O)C(OC)=C1

InChI Identifier

InChI=1S/C40H44O13/c1-47-32-16-23(6-8-29(32)43)37(45)36(19-42)52-31-10-5-21(14-34(31)49-3)11-25-20-51-40(46)26(25)12-22-13-27-28(18-41)38(53-39(27)35(15-22)50-4)24-7-9-30(44)33(17-24)48-2/h5-10,13-17,25-26,28,36-38,41-45H,11-12,18-20H2,1-4H3/t25-,26+,28-,36?,37?,38+/m0/s1

InChI Key

IRSYJVZSCKQGDP-RAYPVMOISA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Arctium lappa	LOTUS Database	35616633

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	3.92	ChemAxon
pKa (Strongest Acidic)	9.61	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	182.83 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	191.92 m³·mol⁻¹	ChemAxon
Polarizability	76.14 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8946563

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10771248

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3r,4r)-4-[(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)methyl]-3-{[(2s,3r)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl}oxolan-2-one (NP0290610)

MOL for NP0290610 ((3r,4r)-4-[(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)methyl]-3-{[(2s,3r)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl}oxolan-2-one)

3D MOL for NP0290610 ((3r,4r)-4-[(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)methyl]-3-{[(2s,3r)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl}oxolan-2-one)

3D SDF for NP0290610 ((3r,4r)-4-[(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)methyl]-3-{[(2s,3r)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl}oxolan-2-one)

3D-SDF for NP0290610 ((3r,4r)-4-[(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)methyl]-3-{[(2s,3r)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl}oxolan-2-one)

PDB for NP0290610 ((3r,4r)-4-[(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)methyl]-3-{[(2s,3r)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl}oxolan-2-one)

3D PDB for NP0290610 ((3r,4r)-4-[(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)methyl]-3-{[(2s,3r)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl}oxolan-2-one)

SMILES for NP0290610 ((3r,4r)-4-[(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)methyl]-3-{[(2s,3r)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl}oxolan-2-one)

INCHI for NP0290610 ((3r,4r)-4-[(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)methyl]-3-{[(2s,3r)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl}oxolan-2-one)

Structure for NP0290610 ((3r,4r)-4-[(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)methyl]-3-{[(2s,3r)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl}oxolan-2-one)

3D Structure for NP0290610 ((3r,4r)-4-[(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)methyl]-3-{[(2s,3r)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl}oxolan-2-one)