NP-MRD: Showing NP-Card for epigallocatechin-(4beta-8)-4'-O-methylgallocatechin (NP0036073)

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Record Information

Version

1.0

Created at

2021-06-20 19:20:40 UTC

Updated at

2021-06-30 00:07:32 UTC

NP-MRD ID

NP0036073

Secondary Accession Numbers

None

Natural Product Identification

Common Name

epigallocatechin-(4beta-8)-4'-O-methylgallocatechin

Provided By

JEOL Database JEOL Logo

Description

CHEBI:68143 Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. epigallocatechin-(4beta-8)-4'-O-methylgallocatechin is found in Parapiptadenia rigida. It was first documented in 2011 (Schmidt, C. A., et al.). Based on a literature review very few articles have been published on CHEBI:68143.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121203D          

 73 78  0  0  0  0            999 V2000
    0.1732   -4.7064   -1.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336   -4.8567   -0.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100   -3.6265    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918   -3.1489    0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7935   -3.9040    0.4147 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8807   -1.8858    1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7744   -1.0805    1.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0110    0.3084    2.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1430    1.2778    1.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9947    1.6765    2.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6981    1.3670   -6.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1646   -3.2931   -3.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9019    1.6589   -0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
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 24 58  1  0  0  0  0
 16 54  1  0  0  0  0
  5 49  1  0  0  0  0
 45 73  1  0  0  0  0
M  END

     RDKit          3D

 73 78  0  0  0  0  0  0  0  0999 V2000
    0.1732   -4.7064   -1.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336   -4.8567   -0.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6918   -3.1489    0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 18  1  0
 12 13  1  0
 17 15  1  0
 20 21  1  0
 18 38  1  0
 23 24  1  0
 15 14  2  0
 15 16  1  0
 38 28  1  0
  4  5  1  0
 43 44  1  0
 14 12  1  0
 44 45  1  0
 22 57  1  0
 25 59  1  0
 18 55  1  1
 38 66  1  1
 28 60  1  1
 39 67  1  0
 37 65  1  0
 30 61  1  0
 14 53  1  0
 40 68  1  0
 40 69  1  0
 41 70  1  1
  8 51  1  6
 42 71  1  0
 43 72  1  0
  6 50  1  0
 34 63  1  0
 32 62  1  0
 36 64  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 13 52  1  0
 21 56  1  0
 24 58  1  0
 16 54  1  0
  5 49  1  0
 45 73  1  0
M  END


  Mrv1652306202121203D          

 73 78  0  0  0  0            999 V2000
    0.1732   -4.7064   -1.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336   -4.8567   -0.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100   -3.6265    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918   -3.1489    0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7935   -3.9040    0.4147 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8807   -1.8858    1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7744   -1.0805    1.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0110    0.3084    2.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1430    1.2778    1.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9947    1.6765    2.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326    1.2304    3.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5679    1.6161    4.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0213    1.2018    5.2410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4264    2.4556    3.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0544    2.9246    2.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000    3.7516    1.3782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297    2.5651    1.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780    3.1407    0.1007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0237    3.5253   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347    4.4754    0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0358    5.1280    1.7309 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681    4.8214    0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577    4.2334   -0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590    4.5467   -0.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0335    3.3067   -1.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050    2.9462   -1.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    2.0318   -2.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9512    1.3118   -1.5657 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4652    0.4151   -2.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    0.8737   -4.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9841    0.0472   -5.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0373    0.4544   -6.3338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4325   -1.2318   -4.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9083   -2.0527   -5.7168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4076   -1.6922   -3.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8541   -2.9513   -3.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9336   -0.8807   -2.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0456    2.2509   -1.0284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5651    3.1027   -2.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937    0.3371    4.2532 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0192    0.3727    3.6869 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6700    1.5766    4.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5158   -1.5988    1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6885   -2.8634    0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9645   -3.3192    0.6587 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212   -5.6997   -1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114   -4.3029   -1.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691   -4.0744   -1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587   -4.7824    0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965   -1.5312    1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079    0.6234    1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4257    0.5333    5.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3755    2.7305    3.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7115    3.8771    1.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9918    4.1103    0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9104    4.9142    1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    5.5537    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538    5.2067   -0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5798    2.8564   -2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977    0.6487   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582    1.8813   -4.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981    1.3670   -6.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8273   -1.5099   -6.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646   -3.2931   -3.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334   -1.2597   -1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9019    1.6589   -0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3245    3.5804   -1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3546    0.6619    5.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7879   -0.6851    4.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6025   -0.4532    4.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3026    2.3204    3.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031   -1.0258    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8918   -4.2170    0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 10 17  2  0  0  0  0
 10 11  1  0  0  0  0
 28 27  1  0  0  0  0
 26 19  2  0  0  0  0
 28 29  1  0  0  0  0
 38 39  1  0  0  0  0
 22 20  2  0  0  0  0
 10  9  1  0  0  0  0
 11 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41  8  1  0  0  0  0
  8  9  1  0  0  0  0
 29 37  2  0  0  0  0
  8  7  1  0  0  0  0
 20 19  1  0  0  0  0
 41 42  1  0  0  0  0
 37 35  1  0  0  0  0
  7 43  2  0  0  0  0
 23 22  1  0  0  0  0
 35 33  2  0  0  0  0
 44  3  2  0  0  0  0
 26 25  1  0  0  0  0
  3  4  1  0  0  0  0
 33 31  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
 25 23  2  0  0  0  0
 33 34  1  0  0  0  0
 31 30  2  0  0  0  0
 31 32  1  0  0  0  0
 30 29  1  0  0  0  0
 35 36  1  0  0  0  0
 26 27  1  0  0  0  0
  3  2  1  0  0  0  0
 18 17  1  0  0  0  0
  2  1  1  0  0  0  0
 19 18  1  0  0  0  0
 12 13  1  0  0  0  0
 17 15  1  0  0  0  0
 20 21  1  0  0  0  0
 18 38  1  0  0  0  0
 23 24  1  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 38 28  1  0  0  0  0
  4  5  1  0  0  0  0
 43 44  1  0  0  0  0
 14 12  1  0  0  0  0
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 22 57  1  0  0  0  0
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 18 55  1  1  0  0  0
 38 66  1  1  0  0  0
 28 60  1  1  0  0  0
 39 67  1  0  0  0  0
 37 65  1  0  0  0  0
 30 61  1  0  0  0  0
 14 53  1  0  0  0  0
 40 68  1  0  0  0  0
 40 69  1  0  0  0  0
 41 70  1  1  0  0  0
  8 51  1  6  0  0  0
 42 71  1  0  0  0  0
 43 72  1  0  0  0  0
  6 50  1  0  0  0  0
 34 63  1  0  0  0  0
 32 62  1  0  0  0  0
 36 64  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
 13 52  1  0  0  0  0
 21 56  1  0  0  0  0
 24 58  1  0  0  0  0
 16 54  1  0  0  0  0
  5 49  1  0  0  0  0
 45 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036073

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C(O[H])=C1[H])[C@]([H])(C1=C3O[C@]([H])(C4=C([H])C(O[H])=C(OC([H])([H])[H])C(O[H])=C4[H])[C@@]([H])(O[H])C([H])([H])C3=C(O[H])C([H])=C1O[H])[C@@]([H])(O[H])[C@]([H])(O2)C1=C([H])C(O[H])=C(O[H])C(O[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H28O14/c1-43-31-19(38)4-10(5-20(31)39)28-21(40)8-13-14(33)9-16(35)24(30(13)45-28)25-23-15(34)6-12(32)7-22(23)44-29(27(25)42)11-2-17(36)26(41)18(37)3-11/h2-7,9,21,25,27-29,32-42H,8H2,1H3/t21-,25+,27+,28+,29+/m0/s1

> <INCHI_KEY>
OBBZIYVNMBINSR-JBOGGYFWSA-N

> <FORMULA>
C31H28O14

> <MOLECULAR_WEIGHT>
624.551

> <EXACT_MASS>
624.147905582

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
59.73999353583507

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-2-(3,5-dihydroxy-4-methoxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
2.654508426333334

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.187137198826163

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.626122326932714

> <JCHEM_PKA_STRONGEST_BASIC>
-4.819644962143292

> <JCHEM_POLAR_SURFACE_AREA>
250.21999999999994

> <JCHEM_REFRACTIVITY>
154.9521

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-2-(3,5-dihydroxy-4-methoxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 78  0  0  0  0  0  0  0  0999 V2000
    0.1732   -4.7064   -1.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336   -4.8567   -0.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100   -3.6265    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918   -3.1489    0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7935   -3.9040    0.4147 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8807   -1.8858    1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7744   -1.0805    1.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0110    0.3084    2.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1430    1.2778    1.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9947    1.6765    2.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326    1.2304    3.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5679    1.6161    4.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0213    1.2018    5.2410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4264    2.4556    3.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0544    2.9246    2.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000    3.7516    1.3782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297    2.5651    1.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780    3.1407    0.1007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0237    3.5253   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347    4.4754    0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0358    5.1280    1.7309 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681    4.8214    0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577    4.2334   -0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590    4.5467   -0.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0335    3.3067   -1.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050    2.9462   -1.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    2.0318   -2.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9512    1.3118   -1.5657 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4652    0.4151   -2.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    0.8737   -4.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9841    0.0472   -5.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0373    0.4544   -6.3338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4325   -1.2318   -4.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9083   -2.0527   -5.7168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4076   -1.6922   -3.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8541   -2.9513   -3.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9336   -0.8807   -2.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0456    2.2509   -1.0284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5651    3.1027   -2.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937    0.3371    4.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0192    0.3727    3.6869 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6700    1.5766    4.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5158   -1.5988    1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6885   -2.8634    0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9645   -3.3192    0.6587 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212   -5.6997   -1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114   -4.3029   -1.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691   -4.0744   -1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587   -4.7824    0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965   -1.5312    1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079    0.6234    1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3755    2.7305    3.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9918    4.1103    0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4411    5.5537    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538    5.2067   -0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5798    2.8564   -2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977    0.6487   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582    1.8813   -4.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981    1.3670   -6.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8273   -1.5099   -6.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646   -3.2931   -3.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4031   -1.0258    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8918   -4.2170    0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
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 10 17  2  0
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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.173  -4.706  -1.559  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.234  -4.857  -0.134  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.410  -3.627   0.446  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.692  -3.149   0.699  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.793  -3.904   0.415  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.881  -1.886   1.253  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.774  -1.081   1.584  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.011   0.308   2.156  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.143   1.278   1.553  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.995   1.677   2.195  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.333   1.230   3.486  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.568   1.616   4.020  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.021   1.202   5.241  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.426   2.456   3.321  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.054   2.925   2.067  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.900   3.752   1.378  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.830   2.565   1.481  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.478   3.141   0.101  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.024   3.525  -0.116  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.635   4.475   0.687  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.036   5.128   1.731  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.968   4.821   0.464  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.658   4.233  -0.586  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.959   4.547  -0.847  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.034   3.307  -1.408  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.705   2.946  -1.168  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.191   2.032  -2.047  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.951   1.312  -1.566  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.465   0.415  -2.687  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.502   0.874  -4.020  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.984   0.047  -5.030  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.037   0.454  -6.334  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.433  -1.232  -4.729  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.908  -2.053  -5.717  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.408  -1.692  -3.421  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.854  -2.951  -3.136  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.934  -0.881  -2.397  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.046   2.251  -1.028  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.565   3.103  -2.076  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.394   0.337   4.253  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.019   0.373   3.687  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.670   1.577   4.135  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.516  -1.599   1.379  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.689  -2.863   0.825  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.964  -3.319   0.659  0.00  0.00           O+0
HETATM   46  H   UNK     0       0.021  -5.700  -1.992  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.111  -4.303  -1.956  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.669  -4.074  -1.856  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.459  -4.782   0.154  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.897  -1.531   1.416  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.008   0.623   1.818  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.426   0.533   5.614  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.375   2.731   3.771  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.712   3.877   1.902  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.992   4.110   0.020  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.910   4.914   1.759  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.441   5.554   1.110  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.254   5.207  -0.198  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.580   2.856  -2.231  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.598   0.649  -0.768  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.158   1.881  -4.242  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.698   1.367  -6.368  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.827  -1.510  -6.529  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.165  -3.293  -3.999  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.933  -1.260  -1.380  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.902   1.659  -0.681  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.325   3.580  -1.697  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.355   0.662   5.300  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.788  -0.685   4.223  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.603  -0.453   4.109  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.303   2.320   3.619  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.403  -1.026   1.631  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.892  -4.217   0.284  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    3    1                                                       
CONECT    3   44    4    2                                                  
CONECT    4    3    6    5                                                  
CONECT    5    4   49                                                       
CONECT    6    4    7   50                                                  
CONECT    7    8   43    6                                                  
CONECT    8   41    9    7   51                                             
CONECT    9   10    8                                                       
CONECT   10   17   11    9                                                  
CONECT   11   12   10   40                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   52                                                       
CONECT   14   15   12   53                                                  
CONECT   15   17   14   16                                                  
CONECT   16   15   54                                                       
CONECT   17   10   18   15                                                  
CONECT   18   17   19   38   55                                             
CONECT   19   26   20   18                                                  
CONECT   20   22   19   21                                                  
CONECT   21   20   56                                                       
CONECT   22   20   23   57                                                  
CONECT   23   22   25   24                                                  
CONECT   24   23   58                                                       
CONECT   25   26   23   59                                                  
CONECT   26   19   25   27                                                  
CONECT   27   28   26                                                       
CONECT   28   27   29   38   60                                             
CONECT   29   28   37   30                                                  
CONECT   30   31   29   61                                                  
CONECT   31   33   30   32                                                  
CONECT   32   31   62                                                       
CONECT   33   35   31   34                                                  
CONECT   34   33   63                                                       
CONECT   35   37   33   36                                                  
CONECT   36   35   64                                                       
CONECT   37   29   35   65                                                  
CONECT   38   39   18   28   66                                             
CONECT   39   38   67                                                       
CONECT   40   11   41   68   69                                             
CONECT   41   40    8   42   70                                             
CONECT   42   41   71                                                       
CONECT   43    7   44   72                                                  
CONECT   44    3   43   45                                                  
CONECT   45   44   73                                                       
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    5                                                            
CONECT   50    6                                                            
CONECT   51    8                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   16                                                            
CONECT   55   18                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   24                                                            
CONECT   59   25                                                            
CONECT   60   28                                                            
CONECT   61   30                                                            
CONECT   62   32                                                            
CONECT   63   34                                                            
CONECT   64   36                                                            
CONECT   65   37                                                            
CONECT   66   38                                                            
CONECT   67   39                                                            
CONECT   68   40                                                            
CONECT   69   40                                                            
CONECT   70   41                                                            
CONECT   71   42                                                            
CONECT   72   43                                                            
CONECT   73   45                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  156    0
END

RDKit          3D

73 78  0  0  0  0  0  0  0  0999 V2000
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    1.6918   -3.1489    0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7935   -3.9040    0.4147 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8807   -1.8858    1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7744   -1.0805    1.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0110    0.3084    2.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1430    1.2778    1.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9947    1.6765    2.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326    1.2304    3.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5679    1.6161    4.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0213    1.2018    5.2410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4264    2.4556    3.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0544    2.9246    2.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4780    3.1407    0.1007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0237    3.5253   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6577    4.2334   -0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590    4.5467   -0.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4652    0.4151   -2.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    0.8737   -4.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9841    0.0472   -5.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0373    0.4544   -6.3338 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9336   -0.8807   -2.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0456    2.2509   -1.0284 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.3937    0.3371    4.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0192    0.3727    3.6869 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6700    1.5766    4.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5158   -1.5988    1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6885   -2.8634    0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9645   -3.3192    0.6587 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212   -5.6997   -1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114   -4.3029   -1.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691   -4.0744   -1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587   -4.7824    0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965   -1.5312    1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9104    4.9142    1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    5.5537    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538    5.2067   -0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5798    2.8564   -2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977    0.6487   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582    1.8813   -4.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981    1.3670   -6.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8273   -1.5099   -6.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646   -3.2931   -3.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334   -1.2597   -1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9019    1.6589   -0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3245    3.5804   -1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3546    0.6619    5.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7879   -0.6851    4.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6025   -0.4532    4.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3026    2.3204    3.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031   -1.0258    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8918   -4.2170    0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0
 10 17  2  0
 10 11  1  0
 28 27  1  0
 26 19  2  0
 28 29  1  0
 38 39  1  0
 22 20  2  0
 10  9  1  0
 11 40  1  0
 40 41  1  0
 41  8  1  0
  8  9  1  0
 29 37  2  0
  8  7  1  0
 20 19  1  0
 41 42  1  0
 37 35  1  0
  7 43  2  0
 23 22  1  0
 35 33  2  0
 44  3  2  0
 26 25  1  0
  3  4  1  0
 33 31  1  0
  4  6  2  0
  6  7  1  0
 25 23  2  0
 33 34  1  0
 31 30  2  0
 31 32  1  0
 30 29  1  0
 35 36  1  0
 26 27  1  0
  3  2  1  0
 18 17  1  0
  2  1  1  0
 19 18  1  0
 12 13  1  0
 17 15  1  0
 20 21  1  0
 18 38  1  0
 23 24  1  0
 15 14  2  0
 15 16  1  0
 38 28  1  0
  4  5  1  0
 43 44  1  0
 14 12  1  0
 44 45  1  0
 22 57  1  0
 25 59  1  0
 18 55  1  1
 38 66  1  1
 28 60  1  1
 39 67  1  0
 37 65  1  0
 30 61  1  0
 14 53  1  0
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 40 69  1  0
 41 70  1  1
  8 51  1  6
 42 71  1  0
 43 72  1  0
  6 50  1  0
 34 63  1  0
 32 62  1  0
 36 64  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
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 24 58  1  0
 16 54  1  0
  5 49  1  0
 45 73  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₂₈O₁₄

Average Mass

624.5510 Da

Monoisotopic Mass

624.14791 Da

IUPAC Name

(2R,3S)-2-(3,5-dihydroxy-4-methoxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

Traditional Name

(2R,3S)-2-(3,5-dihydroxy-4-methoxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(C(O[H])=C1[H])[C@]([H])(C1=C3O[C@]([H])(C4=C([H])C(O[H])=C(OC([H])([H])[H])C(O[H])=C4[H])[C@@]([H])(O[H])C([H])([H])C3=C(O[H])C([H])=C1O[H])[C@@]([H])(O[H])[C@]([H])(O2)C1=C([H])C(O[H])=C(O[H])C(O[H])=C1[H]

InChI Identifier

InChI=1S/C31H28O14/c1-43-31-19(38)4-10(5-20(31)39)28-21(40)8-13-14(33)9-16(35)24(30(13)45-28)25-23-15(34)6-12(32)7-22(23)44-29(27(25)42)11-2-17(36)26(41)18(37)3-11/h2-7,9,21,25,27-29,32-42H,8H2,1H3/t21-,25+,27+,28+,29+/m0/s1

InChI Key

OBBZIYVNMBINSR-JBOGGYFWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Parapiptadenia rigida	JEOL database	Schmidt, C. A., et al, J. Nat. Prod. 74, 1427 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

B-type proanthocyanidin
Bi- and polyflavonoid skeleton
Proanthocyanidin
Epigallocatechin
Catechin
4p-methoxyflavonoid-skeleton
3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavan-3-ol
Hydroxyflavonoid
Flavan
Chromane
Benzopyran
1-benzopyran
Methoxyphenol
Pyrogallol derivative
Benzenetriol
Resorcinol
Phenol ether
Anisole
Methoxybenzene
Phenoxy compound
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Ether
Oxacycle
Polyol
Organoheterocyclic compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

proanthocyanidin (CHEBI:68143 )

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	2.27	ALOGPS
logP	2.65	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	8.63	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	250.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	154.95 m³·mol⁻¹	ChemAxon
Polarizability	59.74 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	No	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

26633811

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53344580

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Schmidt, C. A., et al. (2011). Schmidt, C. A., et al, J. Nat. Prod. 74, 1427 (2011). J. Nat. Prod..

Showing NP-Card for epigallocatechin-(4beta-8)-4'-O-methylgallocatechin (NP0036073)

MOL for NP0036073 (epigallocatechin-(4beta-8)-4'-O-methylgallocatechin)

3D MOL for NP0036073 (epigallocatechin-(4beta-8)-4'-O-methylgallocatechin)

3D SDF for NP0036073 (epigallocatechin-(4beta-8)-4'-O-methylgallocatechin)

3D-SDF for NP0036073 (epigallocatechin-(4beta-8)-4'-O-methylgallocatechin)

PDB for NP0036073 (epigallocatechin-(4beta-8)-4'-O-methylgallocatechin)

3D PDB for NP0036073 (epigallocatechin-(4beta-8)-4'-O-methylgallocatechin)

SMILES for NP0036073 (epigallocatechin-(4beta-8)-4'-O-methylgallocatechin)

INCHI for NP0036073 (epigallocatechin-(4beta-8)-4'-O-methylgallocatechin)

Structure for NP0036073 (epigallocatechin-(4beta-8)-4'-O-methylgallocatechin)

3D Structure for NP0036073 (epigallocatechin-(4beta-8)-4'-O-methylgallocatechin)