NP-MRD: Showing NP-Card for Methylinoscavin B (NP0006227)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 03:15:21 UTC

Updated at

2021-07-15 16:54:11 UTC

NP-MRD ID

NP0006227

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Methylinoscavin B

Provided By

NPAtlas

Description

Methylinoscavin B belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Methylinoscavin B is found in Hymenochaete xerantica, Inonotus and Inonotus xeranticus. It was first documented in 2006 (PMID: 16499338). Based on a literature review very few articles have been published on methylinoscavin B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118263D          

 55 58  0  0  0  0            999 V2000
    7.5815   -0.7800   -2.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1863   -0.3506   -1.4348 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3753    0.0442   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0228    0.0112   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1770    0.3934    0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364    0.3364    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8654    0.6745    1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    0.6079    1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172    0.1689   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554    0.1127   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2191    0.5230    0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6298    0.9540    1.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625    1.3221    2.9752 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6743    0.9929    2.1155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6340    0.3676    0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6331    1.0327    0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0105    0.8748    0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4013    1.1043   -0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7145    0.8951   -1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6309    0.4630   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9666    0.2633   -0.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2419    0.2328    1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1304   -0.1980    2.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9237    0.4428    1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473   -0.6835   -0.6284 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1342   -1.9643    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5989   -0.8637   -1.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2797   -1.8473   -2.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316   -0.2655   -1.2859 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7477    0.8150    1.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1425    0.8530    1.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9498    0.4737    0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3528    0.5058    0.9141 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0542   -1.7437   -2.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8199   -0.0488   -2.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2994   -0.9377   -3.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5454   -0.3248   -1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3709   -0.0216   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2772    1.0280    2.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4903   -0.1521   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3871    1.7394    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7246    1.4752   -1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0446    1.0740   -2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2353    0.4353   -1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1000   -0.3772    1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6378    0.2566    2.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -1.6525    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764   -2.4720    0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5365   -2.6276   -0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3940   -1.4803   -2.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0760   -2.8377   -1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1555   -2.0009   -3.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1819    1.1350    2.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5986    1.1961    2.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7396    0.8251    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 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
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
  5 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32  3  1  0  0  0  0
 14  8  1  0  0  0  0
 24 17  1  0  0  0  0
 29 10  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  4 37  1  0  0  0  0
  6 38  1  0  0  0  0
  7 39  1  0  0  0  0
  9 40  1  0  0  0  0
 16 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 21 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
 33 55  1  0  0  0  0
M  END

     RDKit          3D

 55 58  0  0  0  0  0  0  0  0999 V2000
    7.5815   -0.7800   -2.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1863   -0.3506   -1.4348 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3753    0.0442   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0228    0.0112   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1770    0.3934    0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364    0.3364    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8654    0.6745    1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    0.6079    1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172    0.1689   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554    0.1127   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2191    0.5230    0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6298    0.9540    1.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625    1.3221    2.9752 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6743    0.9929    2.1155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6340    0.3676    0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6331    1.0327    0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0105    0.8748    0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4013    1.1043   -0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7145    0.8951   -1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6309    0.4630   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9666    0.2633   -0.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2419    0.2328    1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1304   -0.1980    2.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9237    0.4428    1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473   -0.6835   -0.6284 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1342   -1.9643    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5989   -0.8637   -1.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2797   -1.8473   -2.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316   -0.2655   -1.2859 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7477    0.8150    1.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1425    0.8530    1.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9498    0.4737    0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3528    0.5058    0.9141 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0542   -1.7437   -2.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8199   -0.0488   -2.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2994   -0.9377   -3.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5454   -0.3248   -1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3709   -0.0216   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2772    1.0280    2.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4903   -0.1521   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3871    1.7394    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7246    1.4752   -1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0446    1.0740   -2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2353    0.4353   -1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1000   -0.3772    1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6378    0.2566    2.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -1.6525    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764   -2.4720    0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5365   -2.6276   -0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3940   -1.4803   -2.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0760   -2.8377   -1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1555   -2.0009   -3.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1819    1.1350    2.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5986    1.1961    2.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7396    0.8251    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 15 25  1  0
 25 26  1  0
 25 27  1  6
 27 28  1  0
 25 29  1  0
  5 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32  3  1  0
 14  8  1  0
 24 17  1  0
 29 10  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  6 38  1  0
  7 39  1  0
  9 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 21 44  1  0
 23 45  1  0
 24 46  1  0
 26 47  1  0
 26 48  1  0
 26 49  1  0
 28 50  1  0
 28 51  1  0
 28 52  1  0
 30 53  1  0
 31 54  1  0
 33 55  1  0
M  END


  Mrv1652306242118263D          

 55 58  0  0  0  0            999 V2000
    7.5815   -0.7800   -2.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1863   -0.3506   -1.4348 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3753    0.0442   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0228    0.0112   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1770    0.3934    0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364    0.3364    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8654    0.6745    1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    0.6079    1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172    0.1689   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554    0.1127   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2191    0.5230    0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6298    0.9540    1.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625    1.3221    2.9752 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6743    0.9929    2.1155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6340    0.3676    0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6331    1.0327    0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0105    0.8748    0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4013    1.1043   -0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7145    0.8951   -1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6309    0.4630   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9666    0.2633   -0.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2419    0.2328    1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1304   -0.1980    2.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9237    0.4428    1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473   -0.6835   -0.6284 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1342   -1.9643    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5989   -0.8637   -1.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2797   -1.8473   -2.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316   -0.2655   -1.2859 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7477    0.8150    1.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1425    0.8530    1.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9498    0.4737    0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3528    0.5058    0.9141 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0542   -1.7437   -2.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8199   -0.0488   -2.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2994   -0.9377   -3.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5454   -0.3248   -1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3709   -0.0216   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2772    1.0280    2.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4903   -0.1521   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3871    1.7394    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7246    1.4752   -1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0446    1.0740   -2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2353    0.4353   -1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1000   -0.3772    1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6378    0.2566    2.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -1.6525    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764   -2.4720    0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5365   -2.6276   -0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3940   -1.4803   -2.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0760   -2.8377   -1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1555   -2.0009   -3.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1819    1.1350    2.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5986    1.1961    2.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7396    0.8251    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 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
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
  5 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32  3  1  0  0  0  0
 14  8  1  0  0  0  0
 24 17  1  0  0  0  0
 29 10  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  4 37  1  0  0  0  0
  6 38  1  0  0  0  0
  7 39  1  0  0  0  0
  9 40  1  0  0  0  0
 16 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 21 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
 33 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006227

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C2\C3=C(O[C@@]2(OC([H])([H])[H])C([H])([H])[H])C([H])=C(OC3=O)C(\[H])=C(/[H])C2=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C2[H])C([H])=C1O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H22O8/c1-25(31-3)17(10-15-6-8-18(26)20(28)11-15)23-22(33-25)13-16(32-24(23)29)7-4-14-5-9-19(27)21(12-14)30-2/h4-13,26-28H,1-3H3/b7-4+,17-10-/t25-/m0/s1

> <INCHI_KEY>
XCJITIROISCLRT-GAGKHWTPSA-N

> <FORMULA>
C25H22O8

> <MOLECULAR_WEIGHT>
450.443

> <EXACT_MASS>
450.131467668

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
48.153388431376726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3Z)-3-[(3,4-dihydroxyphenyl)methylidene]-6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-methoxy-2-methyl-2H,3H,4H-furo[3,2-c]pyran-4-one

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
3.718525250999999

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.003206631840383

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.12643474000596

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1715004108923095

> <JCHEM_POLAR_SURFACE_AREA>
114.68000000000002

> <JCHEM_REFRACTIVITY>
124.51560000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3Z)-3-[(3,4-dihydroxyphenyl)methylidene]-6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-methoxy-2-methylfuro[3,2-c]pyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 55 58  0  0  0  0  0  0  0  0999 V2000
    7.5815   -0.7800   -2.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1863   -0.3506   -1.4348 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3753    0.0442   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0228    0.0112   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1770    0.3934    0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364    0.3364    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8654    0.6745    1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    0.6079    1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172    0.1689   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554    0.1127   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2191    0.5230    0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6298    0.9540    1.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625    1.3221    2.9752 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6743    0.9929    2.1155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6340    0.3676    0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6331    1.0327    0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0105    0.8748    0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4013    1.1043   -0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7145    0.8951   -1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6309    0.4630   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9666    0.2633   -0.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2419    0.2328    1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1304   -0.1980    2.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9237    0.4428    1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473   -0.6835   -0.6284 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1342   -1.9643    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5989   -0.8637   -1.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2797   -1.8473   -2.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316   -0.2655   -1.2859 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7477    0.8150    1.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1425    0.8530    1.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9498    0.4737    0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3528    0.5058    0.9141 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0542   -1.7437   -2.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8199   -0.0488   -2.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2994   -0.9377   -3.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5454   -0.3248   -1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3709   -0.0216   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2772    1.0280    2.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4903   -0.1521   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3871    1.7394    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7246    1.4752   -1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0446    1.0740   -2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2353    0.4353   -1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1000   -0.3772    1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6378    0.2566    2.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -1.6525    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764   -2.4720    0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5365   -2.6276   -0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3940   -1.4803   -2.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0760   -2.8377   -1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1555   -2.0009   -3.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1819    1.1350    2.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5986    1.1961    2.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7396    0.8251    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 15 25  1  0
 25 26  1  0
 25 27  1  6
 27 28  1  0
 25 29  1  0
  5 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32  3  1  0
 14  8  1  0
 24 17  1  0
 29 10  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  6 38  1  0
  7 39  1  0
  9 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 21 44  1  0
 23 45  1  0
 24 46  1  0
 26 47  1  0
 26 48  1  0
 26 49  1  0
 28 50  1  0
 28 51  1  0
 28 52  1  0
 30 53  1  0
 31 54  1  0
 33 55  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       7.582  -0.780  -2.614  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.186  -0.351  -1.435  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.375   0.044  -0.370  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.023   0.011  -0.477  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.177   0.393   0.554  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.736   0.336   0.384  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.865   0.675   1.287  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.435   0.608   1.091  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.917   0.169  -0.093  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.455   0.113  -0.260  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.219   0.523   0.833  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.630   0.954   1.996  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.363   1.322   2.975  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.674   0.993   2.115  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.634   0.368   0.401  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.633   1.033   0.929  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.011   0.875   0.491  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.401   1.104  -0.804  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.715   0.895  -1.146  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.631   0.463  -0.211  0.00  0.00           C+0
HETATM   21  O   UNK     0      -8.967   0.263  -0.613  0.00  0.00           O+0
HETATM   22  C   UNK     0      -7.242   0.233   1.091  0.00  0.00           C+0
HETATM   23  O   UNK     0      -8.130  -0.198   2.050  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.924   0.443   1.432  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.547  -0.684  -0.628  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.134  -1.964   0.099  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.599  -0.864  -1.450  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.280  -1.847  -2.384  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.332  -0.266  -1.286  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.748   0.815   1.710  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.143   0.853   1.831  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.950   0.474   0.808  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.353   0.506   0.914  0.00  0.00           O+0
HETATM   34  H   UNK     0       7.054  -1.744  -2.456  0.00  0.00           H+0
HETATM   35  H   UNK     0       6.820  -0.049  -2.966  0.00  0.00           H+0
HETATM   36  H   UNK     0       8.299  -0.938  -3.439  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.545  -0.325  -1.399  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.371  -0.022  -0.588  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.277   1.028   2.246  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.490  -0.152  -0.948  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.387   1.739   1.745  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.725   1.475  -1.584  0.00  0.00           H+0
HETATM   43  H   UNK     0      -7.045   1.074  -2.184  0.00  0.00           H+0
HETATM   44  H   UNK     0      -9.235   0.435  -1.567  0.00  0.00           H+0
HETATM   45  H   UNK     0      -9.100  -0.377   1.900  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.638   0.257   2.458  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.428  -1.653   0.896  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.976  -2.472   0.568  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.537  -2.628  -0.578  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.394  -1.480  -2.943  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.076  -2.838  -1.899  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.155  -2.001  -3.048  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.182   1.135   2.574  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.599   1.196   2.773  0.00  0.00           H+0
HETATM   55  H   UNK     0       9.740   0.825   1.789  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   32                                                  
CONECT    4    3    5   37                                                  
CONECT    5    4    6   30                                                  
CONECT    6    5    7   38                                                  
CONECT    7    6    8   39                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10   40                                                  
CONECT   10    9   11   29                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    8                                                       
CONECT   15   11   16   25                                                  
CONECT   16   15   17   41                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   19   42                                                  
CONECT   19   18   20   43                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   44                                                       
CONECT   22   20   23   24                                                  
CONECT   23   22   45                                                       
CONECT   24   22   17   46                                                  
CONECT   25   15   26   27   29                                             
CONECT   26   25   47   48   49                                             
CONECT   27   25   28                                                       
CONECT   28   27   50   51   52                                             
CONECT   29   25   10                                                       
CONECT   30    5   31   53                                                  
CONECT   31   30   32   54                                                  
CONECT   32   31   33    3                                                  
CONECT   33   32   55                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    4                                                            
CONECT   38    6                                                            
CONECT   39    7                                                            
CONECT   40    9                                                            
CONECT   41   16                                                            
CONECT   42   18                                                            
CONECT   43   19                                                            
CONECT   44   21                                                            
CONECT   45   23                                                            
CONECT   46   24                                                            
CONECT   47   26                                                            
CONECT   48   26                                                            
CONECT   49   26                                                            
CONECT   50   28                                                            
CONECT   51   28                                                            
CONECT   52   28                                                            
CONECT   53   30                                                            
CONECT   54   31                                                            
CONECT   55   33                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  116    0
END

RDKit          3D

55 58  0  0  0  0  0  0  0  0999 V2000
    7.5815   -0.7800   -2.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1863   -0.3506   -1.4348 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3753    0.0442   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0228    0.0112   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1770    0.3934    0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364    0.3364    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8654    0.6745    1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    0.6079    1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172    0.1689   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554    0.1127   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2191    0.5230    0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6298    0.9540    1.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625    1.3221    2.9752 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6743    0.9929    2.1155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6340    0.3676    0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6331    1.0327    0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0105    0.8748    0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4013    1.1043   -0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7145    0.8951   -1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6309    0.4630   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9666    0.2633   -0.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2419    0.2328    1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1304   -0.1980    2.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9237    0.4428    1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473   -0.6835   -0.6284 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1342   -1.9643    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5989   -0.8637   -1.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2797   -1.8473   -2.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316   -0.2655   -1.2859 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7477    0.8150    1.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1425    0.8530    1.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9498    0.4737    0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3528    0.5058    0.9141 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0542   -1.7437   -2.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8199   -0.0488   -2.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2994   -0.9377   -3.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5454   -0.3248   -1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3709   -0.0216   -0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2772    1.0280    2.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4903   -0.1521   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3871    1.7394    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7246    1.4752   -1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0446    1.0740   -2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2353    0.4353   -1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1000   -0.3772    1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6378    0.2566    2.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -1.6525    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764   -2.4720    0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5365   -2.6276   -0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3940   -1.4803   -2.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0760   -2.8377   -1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1555   -2.0009   -3.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1819    1.1350    2.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5986    1.1961    2.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7396    0.8251    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 15 25  1  0
 25 26  1  0
 25 27  1  6
 27 28  1  0
 25 29  1  0
  5 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32  3  1  0
 14  8  1  0
 24 17  1  0
 29 10  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  6 38  1  0
  7 39  1  0
  9 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 21 44  1  0
 23 45  1  0
 24 46  1  0
 26 47  1  0
 26 48  1  0
 26 49  1  0
 28 50  1  0
 28 51  1  0
 28 52  1  0
 30 53  1  0
 31 54  1  0
 33 55  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₅H₂₂O₈

Average Mass

450.4430 Da

Monoisotopic Mass

450.13147 Da

IUPAC Name

(2S,3Z)-3-[(3,4-dihydroxyphenyl)methylidene]-6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-methoxy-2-methyl-2H,3H,4H-furo[3,2-c]pyran-4-one

Traditional Name

(2S,3Z)-3-[(3,4-dihydroxyphenyl)methylidene]-6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-methoxy-2-methylfuro[3,2-c]pyran-4-one

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(\C=C\C2=CC3=C(\C(=C\C4=CC(O)=C(O)C=C4)C(C)(OC)O3)C(=O)O2)=C1

InChI Identifier

InChI=1S/C25H22O8/c1-25(31-3)17(10-15-6-8-18(26)20(28)11-15)23-22(33-25)13-16(32-24(23)29)7-4-14-5-9-19(27)21(12-14)30-2/h4-13,26-28H,1-3H3/b7-4+,17-10-

InChI Key

XCJITIROISCLRT-GAGKHWTPSA-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	16499338
Phellinus xeranticus	Fungi	KNApSAcK

Species Where Detected

Species Name	Source	Reference
Inonotus xeranticus	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
Catechol
Anisole
Pyranone
Ketal
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyran
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous ester
Lactone
Acetal
Oxacycle
Ether
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.68	ALOGPS
logP	3.72	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	9.13	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	114.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	124.52 m³·mol⁻¹	ChemAxon
Polarizability	48.15 Å³	ChemAxon
Number of Rings	4	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

NPA004466

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00041668

Chemspider ID

9851493

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11676764

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lee IK, Seok SJ, Kim WK, Yun BS: Hispidin derivatives from the mushroom Inonotus xeranticus and their antioxidant activity. J Nat Prod. 2006 Feb;69(2):299-301. doi: 10.1021/np050453n. [PubMed:16499338 ]

Showing NP-Card for Methylinoscavin B (NP0006227)

MOL for NP0006227 (Methylinoscavin B)

3D MOL for NP0006227 (Methylinoscavin B)

3D SDF for NP0006227 (Methylinoscavin B)

3D-SDF for NP0006227 (Methylinoscavin B)

PDB for NP0006227 (Methylinoscavin B)

3D PDB for NP0006227 (Methylinoscavin B)

SMILES for NP0006227 (Methylinoscavin B)

INCHI for NP0006227 (Methylinoscavin B)

Structure for NP0006227 (Methylinoscavin B)

3D Structure for NP0006227 (Methylinoscavin B)