NP-MRD: Showing NP-Card for Purpurinidin (NP0351323)

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Record Information

Version

2.0

Created at

2025-07-17 06:45:36 UTC

Updated at

2025-09-28 03:35:10 UTC

NP-MRD ID

NP0351323

Natural Product DOI

https://doi.org/10.57994/4344

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Purpurinidin

Description

Based on a literature review very few articles have been published on Purpurinidin.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01202323562D          

 61 68  0  0  1  0            999 V2000
    1.5410   -5.8658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410   -5.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -4.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -3.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410   -3.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410   -2.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266   -2.1533    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.8266   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121   -0.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121   -0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024    0.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266    0.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410   -0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555    0.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9700   -0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9700   -0.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6844   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3989   -0.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3989   -0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6844    0.3217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0718    1.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8963    1.0790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2836    1.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1081    1.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4954    2.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3199    2.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7571    1.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3698    1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5453    1.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    0.4081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5951   -0.2915    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2078   -1.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6450   -1.7196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4695   -1.6908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8568   -0.9624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4196   -0.2627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8069    0.4657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6813   -0.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9067   -2.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2577   -2.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4332   -2.4768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346    1.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2971    1.0502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410   -0.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625   -2.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3174   -3.1094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1244   -3.2809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3793   -4.0656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8273   -4.6787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0203   -4.5071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7654   -3.7225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683   -5.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7232   -5.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0822   -5.4633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1863   -4.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764   -2.6679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266   -3.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266   -4.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121   -5.0408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 19  1  0  0  0  0
 20 15  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  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  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 36 37  1  1  0  0  0
 35 38  1  6  0  0  0
 34 39  1  1  0  0  0
 33 40  1  6  0  0  0
 40 41  1  0  0  0  0
 21 42  2  0  0  0  0
 20 43  1  1  0  0  0
 13 44  2  0  0  0  0
  8 44  1  0  0  0  0
 44 45  1  0  0  0  0
 16 45  1  0  0  0  0
 45 46  2  0  0  0  0
  6 46  1  0  0  0  0
 46 47  1  0  0  0  0
 48 47  1  6  0  0  0
 49 48  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 48 53  1  0  0  0  0
 52 54  1  6  0  0  0
 54 55  1  0  0  0  0
 51 56  1  1  0  0  0
 50 57  1  6  0  0  0
 49 58  1  1  0  0  0
  5 59  1  0  0  0  0
 59 60  2  0  0  0  0
  2 60  1  0  0  0  0
 60 61  1  0  0  0  0
M  CHG  1   7   1
M  END


  Mrv2104 01202323562D          

 61 68  0  0  1  0            999 V2000
    1.5410   -5.8658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410   -5.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -4.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -3.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410   -3.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410   -2.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266   -2.1533    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.8266   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121   -0.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121   -0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024    0.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266    0.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410   -0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555    0.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6844   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3989   -0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6844    0.3217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0718    1.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8963    1.0790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2836    1.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1081    1.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4954    2.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3199    2.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7571    1.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3698    1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5453    1.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    0.4081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5951   -0.2915    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2078   -1.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6450   -1.7196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.8568   -0.9624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4196   -0.2627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8069    0.4657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6813   -0.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9067   -2.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2577   -2.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4332   -2.4768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346    1.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2971    1.0502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410   -0.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625   -2.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3174   -3.1094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1244   -3.2809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3793   -4.0656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8273   -4.6787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0203   -4.5071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7654   -3.7225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683   -5.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7232   -5.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  4  5  2  0  0  0  0
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  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 34 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 36 37  1  1  0  0  0
 35 38  1  6  0  0  0
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 33 40  1  6  0  0  0
 40 41  1  0  0  0  0
 21 42  2  0  0  0  0
 20 43  1  1  0  0  0
 13 44  2  0  0  0  0
  8 44  1  0  0  0  0
 44 45  1  0  0  0  0
 16 45  1  0  0  0  0
 45 46  2  0  0  0  0
  6 46  1  0  0  0  0
 46 47  1  0  0  0  0
 48 47  1  6  0  0  0
 49 48  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 48 53  1  0  0  0  0
 52 54  1  6  0  0  0
 54 55  1  0  0  0  0
 51 56  1  1  0  0  0
 50 57  1  6  0  0  0
 49 58  1  1  0  0  0
  5 59  1  0  0  0  0
 59 60  2  0  0  0  0
  2 60  1  0  0  0  0
 60 61  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
NP0351323

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@@H]1O[C@H](OC2=CC=CC=C2COC(=O)[C@]2(O)C=CCC3=C2OC2=C4C(=CC(O)=C2)[O+]=C(C2=CC=C(O)C(O)=C2)C(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)=C34)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C41H40O20/c42-13-25-29(47)31(49)33(51)38(59-25)58-22-6-2-1-4-17(22)15-55-40(53)41(54)9-3-5-19-27-28-23(11-18(44)12-24(28)57-37(19)41)56-35(16-7-8-20(45)21(46)10-16)36(27)61-39-34(52)32(50)30(48)26(14-43)60-39/h1-4,6-12,25-26,29-34,38-39,42-43,47-52,54H,5,13-15H2,(H2-,44,45,46)/p+1/t25-,26-,29-,30-,31+,32+,33-,34-,38-,39+,41-/m0/s1

> <INCHI_KEY>
CGVSCYYKPBRYKD-LCLJSWTOSA-O

> <FORMULA>
C41H41O20

> <MOLECULAR_WEIGHT>
853.758

> <EXACT_MASS>
853.21857014

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
83.55616053620373

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S)-15-(3,4-dihydroxyphenyl)-6,11-dihydroxy-16-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]carbonyl}-8,14lambda4-dioxatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),4,9(17),10,12,14-heptaen-14-ylium

> <JCHEM_LOGP>
-0.9556000000000004

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.960422149705809

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.2128212215255925

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678946715265073

> <JCHEM_POLAR_SURFACE_AREA>
328.35

> <JCHEM_REFRACTIVITY>
213.5219000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(6S)-15-(3,4-dihydroxyphenyl)-6,11-dihydroxy-16-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]carbonyl}-8,14lambda4-dioxatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),4,9(17),10,12,14-heptaen-14-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JAN-23         0                                  
HETATM    1  O   UNK     0       2.877 -10.949   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.877  -9.409   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.210  -8.639   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.210  -7.099   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.877  -6.329   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.877  -4.789   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.543  -4.019   0.000  0.00  0.00           O+1
HETATM    8  C   UNK     0       1.543  -2.479   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.209  -1.709   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.209  -0.169   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.124   0.601   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.543   0.601   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.877  -0.169   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.210   0.601   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.544  -0.169   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.544  -1.709   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.878  -2.479   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.211  -1.709   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.211  -0.169   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.878   0.601   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.601   1.960   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.140   2.014   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.863   3.374   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.402   3.428   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.125   4.787   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.664   4.841   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.480   3.535   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.757   2.175   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.218   2.122   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.495   0.762   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      12.311  -0.544   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      11.588  -1.904   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.404  -3.210   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.943  -3.156   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.666  -1.796   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.850  -0.490   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      14.573   0.869   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      16.205  -1.743   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      14.759  -4.462   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      11.681  -4.570   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.142  -4.623   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       6.785   3.266   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       6.155   1.960   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.877  -1.709   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.210  -2.479   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.210  -4.019   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.717  -4.340   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       6.193  -5.804   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.699  -6.124   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.175  -7.589   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.144  -8.734   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.638  -8.413   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       5.162  -6.949   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       4.607  -9.558   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       5.083 -11.022   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       7.620 -10.198   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       9.681  -7.909   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       8.729  -4.980   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       1.543  -7.099   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       1.543  -8.639   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       0.209  -9.409   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   60                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   59                                                  
CONECT    6    5    7   46                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   44                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   44                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   45                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15   21   43                                             
CONECT   21   20   22   42                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36   38                                                  
CONECT   36   35   31   37                                                  
CONECT   37   36                                                            
CONECT   38   35                                                            
CONECT   39   34                                                            
CONECT   40   33   41                                                       
CONECT   41   40                                                            
CONECT   42   21                                                            
CONECT   43   20                                                            
CONECT   44   13    8   45                                                  
CONECT   45   44   16   46                                                  
CONECT   46   45    6   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50   58                                                  
CONECT   50   49   51   57                                                  
CONECT   51   50   52   56                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52   48                                                       
CONECT   54   52   55                                                       
CONECT   55   54                                                            
CONECT   56   51                                                            
CONECT   57   50                                                            
CONECT   58   49                                                            
CONECT   59    5   60                                                       
CONECT   60   59    2   61                                                  
CONECT   61   60                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  136    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₄₁O₂₀

Average Mass

853.7580 Da

Monoisotopic Mass

853.21857 Da

IUPAC Name

(6S)-15-(3,4-dihydroxyphenyl)-6,11-dihydroxy-16-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]carbonyl}-8,14lambda4-dioxatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),4,9(17),10,12,14-heptaen-14-ylium

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@@H]1O[C@H](OC2=CC=CC=C2COC(=O)[C@]2(O)C=CCC3=C2OC2=C4C(=CC(O)=C2)[O+]=C(C2=CC=C(O)C(O)=C2)C(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)=C34)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C41H40O20/c42-13-25-29(47)31(49)33(51)38(59-25)58-22-6-2-1-4-17(22)15-55-40(53)41(54)9-3-5-19-27-28-23(11-18(44)12-24(28)57-37(19)41)56-35(16-7-8-20(45)21(46)10-16)36(27)61-39-34(52)32(50)30(48)26(14-43)60-39/h1-4,6-12,25-26,29-34,38-39,42-43,47-52,54H,5,13-15H2,(H2-,44,45,46)/p+1/t25-,26-,29-,30-,31+,32+,33-,34-,38-,39+,41-/m0/s1

InChI Key

CGVSCYYKPBRYKD-LCLJSWTOSA-O

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	Not Available	TU Braunschweig	Recep Gök	2025-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	Not Available	TU Braunschweig	Recep Gök	2025-08-21	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	Not Available	TU Braunschweig	Recep Gök	2025-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	Not Available	TU Braunschweig	Recep Gök	2025-08-21	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	Not Available	TU Braunschweig	Recep Gök	2025-08-21	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	Not Available	TU Braunschweig	Recep Gök	2025-08-21	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	Not Available	TU Braunschweig	Recep Gök	2025-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	Not Available	TU Braunschweig	Recep Gök	2025-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	Not Available	TU Braunschweig	Recep Gök	2025-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	Not Available	TU Braunschweig	Recep Gök	2025-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	Not Available	TU Braunschweig	Recep Gök	2025-08-21	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	Not Available	TU Braunschweig - Institute of Food Chemistry	Not Available	2025-07-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	Not Available	TU Braunschweig - Institute of Food Chemistry	Not Available	2025-07-17	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	Not Available	TU Braunschweig - Institute of Food Chemistry	Not Available	2025-07-17	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	Not Available	TU Braunschweig - Institute of Food Chemistry	Not Available	2025-07-17	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	Not Available	TU Braunschweig - Institute of Food Chemistry	Not Available	2025-07-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	Not Available	TU Braunschweig - Institute of Food Chemistry	Not Available	2025-07-17	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	Not Available	TU Braunschweig - Institute of Food Chemistry	Not Available	2025-07-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	Not Available	TU Braunschweig - Institute of Food Chemistry	Not Available	2025-07-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	Not Available	TU Braunschweig - Institute of Food Chemistry	Not Available	2025-07-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	Not Available	TU Braunschweig - Institute of Food Chemistry	Not Available	2025-07-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	Not Available	TU Braunschweig - Institute of Food Chemistry	Not Available	2025-07-17	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 151.0, CD₃OD/TFA-d1 (95/5) , simulated)	p.hopfstock@tu-braunschweig.de	TU Braunschweig - Institute of Food Chemistry	Philipp Hopfstock	2025-07-17	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Salix Salix purpurea		Not Available
Salix Salix purpurea		Not Available

Chemical Taxonomy

Classification

Not classified

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	-0.96	ChemAxon
pKa (Strongest Acidic)	5.21	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	328.35 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	213.52 m³·mol⁻¹	ChemAxon
Polarizability	83.56 Å³	ChemAxon
Number of Rings	8	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

Not Available

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

Good Scents ID

Not Available

References

General References

Showing NP-Card for Purpurinidin (NP0351323)

MOL for NP0351323 (Purpurinidin)

3D MOL for NP0351323 (Purpurinidin)

3D SDF for NP0351323 (Purpurinidin)

3D-SDF for NP0351323 (Purpurinidin)

PDB for NP0351323 (Purpurinidin)

3D PDB for NP0351323 (Purpurinidin)

SMILES for NP0351323 (Purpurinidin)

INCHI for NP0351323 (Purpurinidin)

Structure for NP0351323 (Purpurinidin)

3D Structure for NP0351323 (Purpurinidin)