NP-MRD: Showing NP-Card for Interfungin B (NP0006971)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2020-12-09 03:53:23 UTC

Updated at

2021-07-15 16:56:18 UTC

NP-MRD ID

NP0006971

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Interfungin B

Provided By

NPAtlas

Description

Interfungin belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. Interfungin B is found in Hymenochaete xerantica, Inonotus and Sanghuangporus baumii. It was first documented in 2007 (PMID: 17387019). Based on a literature review a small amount of articles have been published on Interfungin (PMID: 20708931) (PMID: 21531558) (PMID: 25811373) (PMID: 21332399).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118363D          

 49 51  0  0  0  0            999 V2000
   -2.8353    2.8766    1.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3766    1.6302    0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6406    1.5283    1.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5449    0.6716    0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1073   -0.4501   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072   -0.7186   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8892   -1.8195    0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1936   -2.2341    0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1800   -1.5488    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5167   -1.9433    0.2331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8479   -0.4669   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8304    0.2544   -1.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5303   -0.0819   -0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800    0.7245    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025   -0.4105    0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9064   -1.6321    0.8448 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435   -0.3594    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832    0.7853   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303    0.8820   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -0.1201   -0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3986   -0.0769   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9963    1.0752   -0.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3599    1.0873   -1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1398   -0.0279   -0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5173   -0.0085   -1.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5457   -1.1937   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3095   -2.3228   -0.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1782   -1.1963   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204    1.8488   -0.3050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005    1.8446   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184    2.9799   -0.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4794    3.1047    2.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9567    3.7788    1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424    2.7750    2.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4290   -1.1797   -0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1356   -2.3871    1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4997   -3.0817    1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7453   -2.7407    0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7950   -0.0640   -1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2815    0.7719   -1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3473   -2.4481    0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6050   -1.2804    0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5204    1.8347   -0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5182   -1.0855    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4772    1.9930   -1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8958    1.9940   -1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9304    0.8485   -1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3049   -2.2946   -0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6985   -2.1160    0.0681 H   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
  2  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 18 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 13  6  1  0  0  0  0
 30 14  1  0  0  0  0
 28 21  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  5 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 37  1  0  0  0  0
 10 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 25 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END

     RDKit          3D

 49 51  0  0  0  0  0  0  0  0999 V2000
   -2.8353    2.8766    1.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3766    1.6302    0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6406    1.5283    1.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5449    0.6716    0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1073   -0.4501   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072   -0.7186   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8892   -1.8195    0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1936   -2.2341    0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1800   -1.5488    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5167   -1.9433    0.2331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8479   -0.4669   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8304    0.2544   -1.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5303   -0.0819   -0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800    0.7245    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025   -0.4105    0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9064   -1.6321    0.8448 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435   -0.3594    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832    0.7853   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303    0.8820   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -0.1201   -0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3986   -0.0769   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9963    1.0752   -0.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3599    1.0873   -1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1398   -0.0279   -0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5173   -0.0085   -1.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5457   -1.1937   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3095   -2.3228   -0.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1782   -1.1963   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204    1.8488   -0.3050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005    1.8446   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184    2.9799   -0.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4794    3.1047    2.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9567    3.7788    1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424    2.7750    2.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4290   -1.1797   -0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1356   -2.3871    1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4997   -3.0817    1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7453   -2.7407    0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7950   -0.0640   -1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2815    0.7719   -1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3473   -2.4481    0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6050   -1.2804    0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5204    1.8347   -0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5182   -1.0855    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4772    1.9930   -1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8958    1.9940   -1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9304    0.8485   -1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3049   -2.2946   -0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6985   -2.1160    0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  4 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 18 29  1  0
 29 30  1  0
 30 31  2  0
 13  6  1  0
 30 14  1  0
 28 21  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  5 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 25 47  1  0
 27 48  1  0
 28 49  1  0
M  END


  Mrv1652306242118363D          

 49 51  0  0  0  0            999 V2000
   -2.8353    2.8766    1.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3766    1.6302    0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6406    1.5283    1.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5449    0.6716    0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1073   -0.4501   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072   -0.7186   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8892   -1.8195    0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1936   -2.2341    0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1800   -1.5488    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5167   -1.9433    0.2331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8479   -0.4669   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8304    0.2544   -1.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5303   -0.0819   -0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800    0.7245    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025   -0.4105    0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9064   -1.6321    0.8448 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435   -0.3594    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832    0.7853   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303    0.8820   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -0.1201   -0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3986   -0.0769   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9963    1.0752   -0.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3599    1.0873   -1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1398   -0.0279   -0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5173   -0.0085   -1.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5457   -1.1937   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3095   -2.3228   -0.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1782   -1.1963   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204    1.8488   -0.3050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005    1.8446   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184    2.9799   -0.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4794    3.1047    2.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9567    3.7788    1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424    2.7750    2.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4290   -1.1797   -0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1356   -2.3871    1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4997   -3.0817    1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7453   -2.7407    0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7950   -0.0640   -1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2815    0.7719   -1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3473   -2.4481    0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6050   -1.2804    0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5204    1.8347   -0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5182   -1.0855    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4772    1.9930   -1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8958    1.9940   -1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9304    0.8485   -1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3049   -2.2946   -0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6985   -2.1160    0.0681 H   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
  2  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 18 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 13  6  1  0  0  0  0
 30 14  1  0  0  0  0
 28 21  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  5 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 37  1  0  0  0  0
 10 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 25 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006971

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C2=C([H])C(O[H])=C(\C(=C(/[H])C3=C([H])C([H])=C(O[H])C(O[H])=C3[H])C(=O)C([H])([H])[H])C(=O)O2)C([H])=C1O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H18O8/c1-12(24)16(8-14-4-7-18(26)20(28)10-14)22-21(29)11-15(31-23(22)30)5-2-13-3-6-17(25)19(27)9-13/h2-11,25-29H,1H3/b5-2+,16-8+

> <INCHI_KEY>
DLJCBBHVLOHCCV-DVTHBBLZSA-N

> <FORMULA>
C23H18O8

> <MOLECULAR_WEIGHT>
422.389

> <EXACT_MASS>
422.10016754

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
43.95599848908479

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1Z)-1-(3,4-dihydroxyphenyl)-3-oxobut-1-en-2-yl]-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2H-pyran-2-one

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
3.2163507276666663

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.80165304947763

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.958437529262196

> <JCHEM_PKA_STRONGEST_BASIC>
-6.2807770415046535

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
116.23409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1Z)-1-(3,4-dihydroxyphenyl)-3-oxobut-1-en-2-yl]-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 49 51  0  0  0  0  0  0  0  0999 V2000
   -2.8353    2.8766    1.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3766    1.6302    0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6406    1.5283    1.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5449    0.6716    0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1073   -0.4501   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072   -0.7186   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8892   -1.8195    0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1936   -2.2341    0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1800   -1.5488    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5167   -1.9433    0.2331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8479   -0.4669   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8304    0.2544   -1.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5303   -0.0819   -0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800    0.7245    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025   -0.4105    0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9064   -1.6321    0.8448 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435   -0.3594    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832    0.7853   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303    0.8820   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -0.1201   -0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3986   -0.0769   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9963    1.0752   -0.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3599    1.0873   -1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1398   -0.0279   -0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5173   -0.0085   -1.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5457   -1.1937   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3095   -2.3228   -0.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1782   -1.1963   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204    1.8488   -0.3050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005    1.8446   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184    2.9799   -0.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4794    3.1047    2.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9567    3.7788    1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424    2.7750    2.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4290   -1.1797   -0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1356   -2.3871    1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4997   -3.0817    1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7453   -2.7407    0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7950   -0.0640   -1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2815    0.7719   -1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3473   -2.4481    0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6050   -1.2804    0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5204    1.8347   -0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5182   -1.0855    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4772    1.9930   -1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8958    1.9940   -1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9304    0.8485   -1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3049   -2.2946   -0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6985   -2.1160    0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  4 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 18 29  1  0
 29 30  1  0
 30 31  2  0
 13  6  1  0
 30 14  1  0
 28 21  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  5 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 25 47  1  0
 27 48  1  0
 28 49  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.835   2.877   1.609  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.377   1.630   0.980  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.641   1.528   1.088  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.545   0.672   0.348  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.107  -0.450  -0.146  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.507  -0.719  -0.068  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.889  -1.819   0.710  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.194  -2.234   0.820  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.180  -1.549   0.143  0.00  0.00           C+0
HETATM   10  O   UNK     0      -8.517  -1.943   0.233  0.00  0.00           O+0
HETATM   11  C   UNK     0      -6.848  -0.467  -0.630  0.00  0.00           C+0
HETATM   12  O   UNK     0      -7.830   0.254  -1.333  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.530  -0.082  -0.716  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.080   0.725   0.270  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.303  -0.411   0.444  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.906  -1.632   0.845  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.044  -0.359   0.235  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.683   0.785  -0.147  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.130   0.882  -0.381  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.947  -0.120  -0.226  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.399  -0.077  -0.447  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.996   1.075  -0.851  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.360   1.087  -1.057  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.140  -0.028  -0.867  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.517  -0.009  -1.077  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.546  -1.194  -0.460  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.309  -2.323  -0.264  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.178  -1.196  -0.256  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.920   1.849  -0.305  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.401   1.845  -0.113  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.918   2.980  -0.337  0.00  0.00           O+0
HETATM   32  H   UNK     0      -3.479   3.105   2.540  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.957   3.779   1.014  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.842   2.775   2.035  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.429  -1.180  -0.660  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.136  -2.387   1.259  0.00  0.00           H+0
HETATM   37  H   UNK     0      -6.500  -3.082   1.417  0.00  0.00           H+0
HETATM   38  H   UNK     0      -8.745  -2.741   0.804  0.00  0.00           H+0
HETATM   39  H   UNK     0      -8.795  -0.064  -1.241  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.282   0.772  -1.355  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.347  -2.448   0.969  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.605  -1.280   0.384  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.520   1.835  -0.696  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.518  -1.085   0.099  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.477   1.993  -1.025  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.896   1.994  -1.385  0.00  0.00           H+0
HETATM   47  H   UNK     0       9.930   0.849  -1.375  0.00  0.00           H+0
HETATM   48  H   UNK     0       9.305  -2.295  -0.419  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.699  -2.116   0.068  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   14                                                  
CONECT    5    4    6   35                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    8   36                                                  
CONECT    8    7    9   37                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   38                                                       
CONECT   11    9   12   13                                                  
CONECT   12   11   39                                                       
CONECT   13   11    6   40                                                  
CONECT   14    4   15   30                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   41                                                       
CONECT   17   15   18   42                                                  
CONECT   18   17   19   29                                                  
CONECT   19   18   20   43                                                  
CONECT   20   19   21   44                                                  
CONECT   21   20   22   28                                                  
CONECT   22   21   23   45                                                  
CONECT   23   22   24   46                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   47                                                       
CONECT   26   24   27   28                                                  
CONECT   27   26   48                                                       
CONECT   28   26   21   49                                                  
CONECT   29   18   30                                                       
CONECT   30   29   31   14                                                  
CONECT   31   30                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    5                                                            
CONECT   36    7                                                            
CONECT   37    8                                                            
CONECT   38   10                                                            
CONECT   39   12                                                            
CONECT   40   13                                                            
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   19                                                            
CONECT   44   20                                                            
CONECT   45   22                                                            
CONECT   46   23                                                            
CONECT   47   25                                                            
CONECT   48   27                                                            
CONECT   49   28                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  102    0
END

RDKit          3D

49 51  0  0  0  0  0  0  0  0999 V2000
   -2.8353    2.8766    1.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3766    1.6302    0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6406    1.5283    1.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5449    0.6716    0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1073   -0.4501   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072   -0.7186   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8892   -1.8195    0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1936   -2.2341    0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1800   -1.5488    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5167   -1.9433    0.2331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8479   -0.4669   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8304    0.2544   -1.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5303   -0.0819   -0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800    0.7245    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025   -0.4105    0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9064   -1.6321    0.8448 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435   -0.3594    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832    0.7853   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303    0.8820   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -0.1201   -0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3986   -0.0769   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9963    1.0752   -0.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3599    1.0873   -1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1398   -0.0279   -0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5173   -0.0085   -1.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5457   -1.1937   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3095   -2.3228   -0.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1782   -1.1963   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204    1.8488   -0.3050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005    1.8446   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184    2.9799   -0.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4794    3.1047    2.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9567    3.7788    1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424    2.7750    2.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4290   -1.1797   -0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1356   -2.3871    1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4997   -3.0817    1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7453   -2.7407    0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7950   -0.0640   -1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2815    0.7719   -1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3473   -2.4481    0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6050   -1.2804    0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5204    1.8347   -0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5182   -1.0855    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4772    1.9930   -1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8958    1.9940   -1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9304    0.8485   -1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3049   -2.2946   -0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6985   -2.1160    0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  4 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 18 29  1  0
 29 30  1  0
 30 31  2  0
 13  6  1  0
 30 14  1  0
 28 21  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  5 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 25 47  1  0
 27 48  1  0
 28 49  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₃H₁₈O₈

Average Mass

422.3890 Da

Monoisotopic Mass

422.10017 Da

IUPAC Name

3-[(1Z)-1-(3,4-dihydroxyphenyl)-3-oxobut-1-en-2-yl]-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2H-pyran-2-one

Traditional Name

3-[(1Z)-1-(3,4-dihydroxyphenyl)-3-oxobut-1-en-2-yl]-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one

CAS Registry Number

Not Available

SMILES

CC(=O)C(=C/C1=CC(O)=C(O)C=C1)\C1=C(O)C=C(OC1=O)\C=C\C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C23H18O8/c1-12(24)16(8-14-4-7-18(26)20(28)10-14)22-21(29)11-15(31-23(22)30)5-2-13-3-6-17(25)19(27)9-13/h2-11,25-29H,1H3/b5-2+,16-8+

InChI Key

DLJCBBHVLOHCCV-DVTHBBLZSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Hymenochaete xerantica	LOTUS Database	35616633
Inonotus	NPAtlas	17387019
Sanghuangporus baumii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acids and derivatives

Alternative Parents

Substituents

Hydroxycinnamic acid or derivatives
Catechol
Styrene
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Pyranone
Monocyclic benzene moiety
Pyran
Benzenoid
Alpha-branched alpha,beta-unsaturated-ketone
Heteroaromatic compound
Enone
Acryloyl-group
Alpha,beta-unsaturated ketone
Vinylogous acid
Lactone
Ketone
Oxacycle
Organoheterocyclic compound
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	3.11	ALOGPS
logP	3.22	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	6.96	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	144.52 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	116.23 m³·mol⁻¹	ChemAxon
Polarizability	43.96 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA015340

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23283929

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Interfungin

METLIN ID

Not Available

PubChem Compound

54718836

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lee IK, Yun BS: Highly oxygenated and unsaturated metabolites providing a diversity of hispidin class antioxidants in the medicinal mushrooms Inonotus and Phellinus. Bioorg Med Chem. 2007 May 15;15(10):3309-14. doi: 10.1016/j.bmc.2007.03.039. Epub 2007 Mar 16. [PubMed:17387019 ]
Lee IK, Han MS, Lee MS, Kim YS, Yun BS: Styrylpyrones from the medicinal fungus Phellinus baumii and their antioxidant properties. Bioorg Med Chem Lett. 2010 Sep 15;20(18):5459-61. doi: 10.1016/j.bmcl.2010.07.093. Epub 2010 Jul 25. [PubMed:20708931 ]
Wu CS, Lin ZM, Wang LN, Guo DX, Wang SQ, Liu YQ, Yuan HQ, Lou HX: Phenolic compounds with NF-kappaB inhibitory effects from the fungus Phellinus baumii. Bioorg Med Chem Lett. 2011 Jun 1;21(11):3261-7. doi: 10.1016/j.bmcl.2011.04.025. Epub 2011 Apr 13. [PubMed:21531558 ]
Suabjakyong P, Saiki R, Van Griensven LJ, Higashi K, Nishimura K, Igarashi K, Toida T: Polyphenol extract from Phellinus igniarius protects against acrolein toxicity in vitro and provides protection in a mouse stroke model. PLoS One. 2015 Mar 26;10(3):e0122733. doi: 10.1371/journal.pone.0122733. eCollection 2015. [PubMed:25811373 ]
Noh JR, Lee IK, Ly SY, Yang KJ, Gang GT, Kim YH, Hwang JH, Yun BS, Lee CH: A Phellinus baumii extract reduces obesity in high-fat diet-fed mice and absorption of triglyceride in lipid-loaded mice. J Med Food. 2011 Mar;14(3):209-18. doi: 10.1089/jmf.2010.1152. [PubMed:21332399 ]

Showing NP-Card for Interfungin B (NP0006971)

MOL for NP0006971 (Interfungin B)

3D MOL for NP0006971 (Interfungin B)

3D SDF for NP0006971 (Interfungin B)

3D-SDF for NP0006971 (Interfungin B)

PDB for NP0006971 (Interfungin B)

3D PDB for NP0006971 (Interfungin B)

SMILES for NP0006971 (Interfungin B)

INCHI for NP0006971 (Interfungin B)

Structure for NP0006971 (Interfungin B)

3D Structure for NP0006971 (Interfungin B)