NP-MRD: Showing NP-Card for (7'S,8'S)-threo-streblusol B (NP0041721)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 23:34:12 UTC

Updated at

2021-06-30 00:16:24 UTC

NP-MRD ID

NP0041721

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(7'S,8'S)-threo-streblusol B

Provided By

JEOL Database JEOL Logo

Description

5-Allyl-5'-[(1R,2S)-1-ethoxy-2-hydroxypropyl]biphenyl-2,2'-diol belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. (7'S,8'S)-threo-streblusol B is found in Streblus asper. (7'S,8'S)-threo-streblusol B was first documented in 2012 (Li, J., et al.). Based on a literature review very few articles have been published on 5-Allyl-5'-[(1R,2S)-1-ethoxy-2-hydroxypropyl]biphenyl-2,2'-diol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101343D          

 48 49  0  0  0  0            999 V2000
    1.6116   -3.5479   -1.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909   -3.3470   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1674   -2.0873   -0.3992 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7580   -1.4205    0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049   -1.6073    2.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1103   -0.9996    3.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655   -0.2057    3.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580    0.3453    4.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830   -0.0038    2.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430    0.8122    2.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743    2.0136    1.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132    2.8390    1.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2477    4.1259    0.5716 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0644    4.7008    0.4072 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776    5.4662    1.5397 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8904    5.9550    1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8597    3.9219   -0.8391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0327    3.0409   -1.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895    5.2070   -1.4709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458    2.4424    2.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3368    1.2559    2.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1997    0.4513    2.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2862   -0.6932    3.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008   -0.6246    0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0775   -4.4846   -1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855   -2.7899   -2.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4850   -4.1407    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363   -2.3328   -0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0513   -1.3707   -1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3991   -2.2265    2.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954   -1.1433    4.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817    0.9240    4.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8116    2.3165    0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8693    4.8647    1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538    4.8533    2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1934    6.3226    1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5697    5.1089    1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9334    6.5609    0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2506    6.5546    2.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697    3.5052   -0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906    3.0130   -2.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602    2.0141   -1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0219    3.4397   -1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013    5.6113   -1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2466    3.0533    2.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2193    0.9526    3.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4908   -1.2349    3.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084   -0.4966    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 10  1  0  0  0  0
  9 10  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  6  7  1  0  0  0  0
 22 23  1  0  0  0  0
  9 24  1  0  0  0  0
  4  3  1  0  0  0  0
 10 11  2  0  0  0  0
  3  2  1  0  0  0  0
  2  1  2  3  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  1  0  0  0  0
 24  4  2  0  0  0  0
 12 20  2  0  0  0  0
 17 18  1  0  0  0  0
  7  9  2  0  0  0  0
 13 14  1  0  0  0  0
 20 21  1  0  0  0  0
 17 19  1  0  0  0  0
  4  5  1  0  0  0  0
 14 15  1  0  0  0  0
 21 22  2  0  0  0  0
 15 16  1  0  0  0  0
  6 31  1  0  0  0  0
 24 48  1  0  0  0  0
  5 30  1  0  0  0  0
 11 33  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
  8 32  1  0  0  0  0
 23 47  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  2 27  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
 13 34  1  1  0  0  0
 17 40  1  1  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END

     RDKit          3D

 48 49  0  0  0  0  0  0  0  0999 V2000
    1.6116   -3.5479   -1.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909   -3.3470   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1674   -2.0873   -0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580   -1.4205    0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049   -1.6073    2.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1103   -0.9996    3.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655   -0.2057    3.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580    0.3453    4.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830   -0.0038    2.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430    0.8122    2.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743    2.0136    1.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132    2.8390    1.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2477    4.1259    0.5716 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0644    4.7008    0.4072 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776    5.4662    1.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904    5.9550    1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8597    3.9219   -0.8391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0327    3.0409   -1.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895    5.2070   -1.4709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458    2.4424    2.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3368    1.2559    2.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1997    0.4513    2.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2862   -0.6932    3.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008   -0.6246    0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0775   -4.4846   -1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855   -2.7899   -2.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4850   -4.1407    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363   -2.3328   -0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0513   -1.3707   -1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3991   -2.2265    2.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954   -1.1433    4.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817    0.9240    4.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8116    2.3165    0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8693    4.8647    1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538    4.8533    2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1934    6.3226    1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5697    5.1089    1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9334    6.5609    0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2506    6.5546    2.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697    3.5052   -0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906    3.0130   -2.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602    2.0141   -1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0219    3.4397   -1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013    5.6113   -1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2466    3.0533    2.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2193    0.9526    3.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4908   -1.2349    3.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084   -0.4966    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 10  1  0
  9 10  1  0
  5  6  2  0
  7  8  1  0
  6  7  1  0
 22 23  1  0
  9 24  1  0
  4  3  1  0
 10 11  2  0
  3  2  1  0
  2  1  2  3
 11 12  1  0
 12 13  1  0
 13 17  1  0
 24  4  2  0
 12 20  2  0
 17 18  1  0
  7  9  2  0
 13 14  1  0
 20 21  1  0
 17 19  1  0
  4  5  1  0
 14 15  1  0
 21 22  2  0
 15 16  1  0
  6 31  1  0
 24 48  1  0
  5 30  1  0
 11 33  1  0
 20 45  1  0
 21 46  1  0
  8 32  1  0
 23 47  1  0
  3 28  1  0
  3 29  1  0
  2 27  1  0
  1 25  1  0
  1 26  1  0
 13 34  1  1
 17 40  1  1
 18 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 16 39  1  0
M  END


  Mrv1652306212101343D          

 48 49  0  0  0  0            999 V2000
    1.6116   -3.5479   -1.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909   -3.3470   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1674   -2.0873   -0.3992 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7580   -1.4205    0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049   -1.6073    2.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1103   -0.9996    3.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655   -0.2057    3.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580    0.3453    4.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830   -0.0038    2.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430    0.8122    2.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743    2.0136    1.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132    2.8390    1.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2477    4.1259    0.5716 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0644    4.7008    0.4072 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776    5.4662    1.5397 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8904    5.9550    1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8597    3.9219   -0.8391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0327    3.0409   -1.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895    5.2070   -1.4709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458    2.4424    2.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3368    1.2559    2.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1997    0.4513    2.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2862   -0.6932    3.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008   -0.6246    0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0775   -4.4846   -1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855   -2.7899   -2.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4850   -4.1407    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363   -2.3328   -0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0513   -1.3707   -1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3991   -2.2265    2.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954   -1.1433    4.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817    0.9240    4.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8116    2.3165    0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8693    4.8647    1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538    4.8533    2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1934    6.3226    1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5697    5.1089    1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9334    6.5609    0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2506    6.5546    2.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697    3.5052   -0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906    3.0130   -2.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602    2.0141   -1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0219    3.4397   -1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013    5.6113   -1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2466    3.0533    2.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2193    0.9526    3.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4908   -1.2349    3.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084   -0.4966    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 10  1  0  0  0  0
  9 10  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  6  7  1  0  0  0  0
 22 23  1  0  0  0  0
  9 24  1  0  0  0  0
  4  3  1  0  0  0  0
 10 11  2  0  0  0  0
  3  2  1  0  0  0  0
  2  1  2  3  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  1  0  0  0  0
 24  4  2  0  0  0  0
 12 20  2  0  0  0  0
 17 18  1  0  0  0  0
  7  9  2  0  0  0  0
 13 14  1  0  0  0  0
 20 21  1  0  0  0  0
 17 19  1  0  0  0  0
  4  5  1  0  0  0  0
 14 15  1  0  0  0  0
 21 22  2  0  0  0  0
 15 16  1  0  0  0  0
  6 31  1  0  0  0  0
 24 48  1  0  0  0  0
  5 30  1  0  0  0  0
 11 33  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
  8 32  1  0  0  0  0
 23 47  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  2 27  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
 13 34  1  1  0  0  0
 17 40  1  1  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041721

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1C1=C(O[H])C([H])=C([H])C(=C1[H])C([H])([H])C([H])=C([H])[H])[C@@]([H])(OC([H])([H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O4/c1-4-6-14-7-9-18(22)16(11-14)17-12-15(8-10-19(17)23)20(13(3)21)24-5-2/h4,7-13,20-23H,1,5-6H2,2-3H3/t13-,20-/m0/s1

> <INCHI_KEY>
FFNUKIGNRMIGPV-RBZFPXEDSA-N

> <FORMULA>
C20H24O4

> <MOLECULAR_WEIGHT>
328.408

> <EXACT_MASS>
328.167459253

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.57127822612063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(1R,2S)-1-ethoxy-2-hydroxypropyl]-5'-(prop-2-en-1-yl)-[1,1'-biphenyl]-2,2'-diol

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
4.130736041333334

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.533709382772107

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.674589641115265

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0561157711895266

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
96.14030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(1R,2S)-1-ethoxy-2-hydroxypropyl]-5'-(prop-2-en-1-yl)-[1,1'-biphenyl]-2,2'-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 49  0  0  0  0  0  0  0  0999 V2000
    1.6116   -3.5479   -1.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909   -3.3470   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1674   -2.0873   -0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580   -1.4205    0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049   -1.6073    2.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1103   -0.9996    3.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655   -0.2057    3.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580    0.3453    4.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830   -0.0038    2.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430    0.8122    2.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743    2.0136    1.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132    2.8390    1.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2477    4.1259    0.5716 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0644    4.7008    0.4072 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776    5.4662    1.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904    5.9550    1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8597    3.9219   -0.8391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0327    3.0409   -1.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895    5.2070   -1.4709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458    2.4424    2.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3368    1.2559    2.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1997    0.4513    2.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2862   -0.6932    3.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008   -0.6246    0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0775   -4.4846   -1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855   -2.7899   -2.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4850   -4.1407    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363   -2.3328   -0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0513   -1.3707   -1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3991   -2.2265    2.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954   -1.1433    4.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817    0.9240    4.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8116    2.3165    0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8693    4.8647    1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538    4.8533    2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1934    6.3226    1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5697    5.1089    1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9334    6.5609    0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2506    6.5546    2.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697    3.5052   -0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906    3.0130   -2.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602    2.0141   -1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0219    3.4397   -1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013    5.6113   -1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2466    3.0533    2.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2193    0.9526    3.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4908   -1.2349    3.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084   -0.4966    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 10  1  0
  9 10  1  0
  5  6  2  0
  7  8  1  0
  6  7  1  0
 22 23  1  0
  9 24  1  0
  4  3  1  0
 10 11  2  0
  3  2  1  0
  2  1  2  3
 11 12  1  0
 12 13  1  0
 13 17  1  0
 24  4  2  0
 12 20  2  0
 17 18  1  0
  7  9  2  0
 13 14  1  0
 20 21  1  0
 17 19  1  0
  4  5  1  0
 14 15  1  0
 21 22  2  0
 15 16  1  0
  6 31  1  0
 24 48  1  0
  5 30  1  0
 11 33  1  0
 20 45  1  0
 21 46  1  0
  8 32  1  0
 23 47  1  0
  3 28  1  0
  3 29  1  0
  2 27  1  0
  1 25  1  0
  1 26  1  0
 13 34  1  1
 17 40  1  1
 18 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 16 39  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       1.612  -3.548  -1.730  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.391  -3.347  -0.659  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.167  -2.087  -0.399  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.758  -1.421   0.893  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.505  -1.607   2.061  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.110  -1.000   3.252  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.966  -0.206   3.285  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.658   0.345   4.500  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.183  -0.004   2.136  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.043   0.812   2.136  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.074   2.014   1.403  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.213   2.839   1.377  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.248   4.126   0.572  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.064   4.701   0.407  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.478   5.466   1.540  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.890   5.955   1.290  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.860   3.922  -0.839  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.033   3.041  -1.772  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.990   5.207  -1.471  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.346   2.442   2.100  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.337   1.256   2.833  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.200   0.451   2.845  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.286  -0.693   3.590  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.601  -0.625   0.944  0.00  0.00           C+0
HETATM   25  H   UNK     0       1.077  -4.485  -1.859  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.486  -2.790  -2.497  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.485  -4.141   0.080  0.00  0.00           H+0
HETATM   28  H   UNK     0       4.236  -2.333  -0.368  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.051  -1.371  -1.222  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.399  -2.227   2.053  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.695  -1.143   4.157  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.882   0.924   4.403  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.812   2.317   0.844  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.869   4.865   1.097  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.454   4.853   2.447  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.193   6.323   1.667  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.570   5.109   1.142  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.933   6.561   0.379  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.251   6.555   2.130  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.870   3.505  -0.755  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.491   3.013  -2.767  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.960   2.014  -1.403  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.022   3.440  -1.908  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.101   5.611  -1.422  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.247   3.053   2.098  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.219   0.953   3.390  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.491  -1.235   3.441  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.008  -0.497   0.038  0.00  0.00           H+0
CONECT    1    2   25   26                                                  
CONECT    2    3    1   27                                                  
CONECT    3    4    2   28   29                                             
CONECT    4    3   24    5                                                  
CONECT    5    6    4   30                                                  
CONECT    6    5    7   31                                                  
CONECT    7    8    6    9                                                  
CONECT    8    7   32                                                       
CONECT    9   10   24    7                                                  
CONECT   10   22    9   11                                                  
CONECT   11   10   12   33                                                  
CONECT   12   11   13   20                                                  
CONECT   13   12   17   14   34                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   35   36                                             
CONECT   16   15   37   38   39                                             
CONECT   17   13   18   19   40                                             
CONECT   18   17   41   42   43                                             
CONECT   19   17   44                                                       
CONECT   20   12   21   45                                                  
CONECT   21   20   22   46                                                  
CONECT   22   10   23   21                                                  
CONECT   23   22   47                                                       
CONECT   24    9    4   48                                                  
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    2                                                            
CONECT   28    3                                                            
CONECT   29    3                                                            
CONECT   30    5                                                            
CONECT   31    6                                                            
CONECT   32    8                                                            
CONECT   33   11                                                            
CONECT   34   13                                                            
CONECT   35   15                                                            
CONECT   36   15                                                            
CONECT   37   16                                                            
CONECT   38   16                                                            
CONECT   39   16                                                            
CONECT   40   17                                                            
CONECT   41   18                                                            
CONECT   42   18                                                            
CONECT   43   18                                                            
CONECT   44   19                                                            
CONECT   45   20                                                            
CONECT   46   21                                                            
CONECT   47   23                                                            
CONECT   48   24                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   98    0
END

RDKit          3D

48 49  0  0  0  0  0  0  0  0999 V2000
    1.6116   -3.5479   -1.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909   -3.3470   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1674   -2.0873   -0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580   -1.4205    0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049   -1.6073    2.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1103   -0.9996    3.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655   -0.2057    3.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580    0.3453    4.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830   -0.0038    2.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430    0.8122    2.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743    2.0136    1.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132    2.8390    1.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2477    4.1259    0.5716 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0644    4.7008    0.4072 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776    5.4662    1.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904    5.9550    1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8597    3.9219   -0.8391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0327    3.0409   -1.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895    5.2070   -1.4709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458    2.4424    2.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3368    1.2559    2.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1997    0.4513    2.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2862   -0.6932    3.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008   -0.6246    0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0775   -4.4846   -1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855   -2.7899   -2.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4850   -4.1407    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363   -2.3328   -0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0513   -1.3707   -1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3991   -2.2265    2.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954   -1.1433    4.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817    0.9240    4.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8116    2.3165    0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8693    4.8647    1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538    4.8533    2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1934    6.3226    1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5697    5.1089    1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9334    6.5609    0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2506    6.5546    2.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697    3.5052   -0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906    3.0130   -2.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602    2.0141   -1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0219    3.4397   -1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013    5.6113   -1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2466    3.0533    2.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2193    0.9526    3.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4908   -1.2349    3.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084   -0.4966    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 10  1  0
  9 10  1  0
  5  6  2  0
  7  8  1  0
  6  7  1  0
 22 23  1  0
  9 24  1  0
  4  3  1  0
 10 11  2  0
  3  2  1  0
  2  1  2  3
 11 12  1  0
 12 13  1  0
 13 17  1  0
 24  4  2  0
 12 20  2  0
 17 18  1  0
  7  9  2  0
 13 14  1  0
 20 21  1  0
 17 19  1  0
  4  5  1  0
 14 15  1  0
 21 22  2  0
 15 16  1  0
  6 31  1  0
 24 48  1  0
  5 30  1  0
 11 33  1  0
 20 45  1  0
 21 46  1  0
  8 32  1  0
 23 47  1  0
  3 28  1  0
  3 29  1  0
  2 27  1  0
  1 25  1  0
  1 26  1  0
 13 34  1  1
 17 40  1  1
 18 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 16 39  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄O₄

Average Mass

328.4080 Da

Monoisotopic Mass

328.16746 Da

IUPAC Name

5-[(1R,2S)-1-ethoxy-2-hydroxypropyl]-5'-(prop-2-en-1-yl)-[1,1'-biphenyl]-2,2'-diol

Traditional Name

5-[(1R,2S)-1-ethoxy-2-hydroxypropyl]-5'-(prop-2-en-1-yl)-[1,1'-biphenyl]-2,2'-diol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1C1=C(O[H])C([H])=C([H])C(=C1[H])C([H])([H])C([H])=C([H])[H])[C@@]([H])(OC([H])([H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H24O4/c1-4-6-14-7-9-18(22)16(11-14)17-12-15(8-10-19(17)23)20(13(3)21)24-5-2/h4,7-13,20-23H,1,5-6H2,2-3H3/t13-,20-/m0/s1

InChI Key

FFNUKIGNRMIGPV-RBZFPXEDSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streblus asper	JEOL database	Li, J., et al, Phytochem. 82, 100 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
Phenylpropane
Benzylether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Secondary alcohol
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	3.64	ALOGPS
logP	4.13	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	8.67	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.92 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	96.14 m³·mol⁻¹	ChemAxon
Polarizability	36.57 Å³	ChemAxon
Number of Rings	2	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58838755

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71473318

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li, J., et al. (2012). Li, J., et al, Phytochem. 82, 100 (2012). Phytochem..

Showing NP-Card for (7'S,8'S)-threo-streblusol B (NP0041721)

MOL for NP0041721 ((7'S,8'S)-threo-streblusol B)

3D MOL for NP0041721 ((7'S,8'S)-threo-streblusol B)

3D SDF for NP0041721 ((7'S,8'S)-threo-streblusol B)

3D-SDF for NP0041721 ((7'S,8'S)-threo-streblusol B)

PDB for NP0041721 ((7'S,8'S)-threo-streblusol B)

3D PDB for NP0041721 ((7'S,8'S)-threo-streblusol B)

SMILES for NP0041721 ((7'S,8'S)-threo-streblusol B)

INCHI for NP0041721 ((7'S,8'S)-threo-streblusol B)

Structure for NP0041721 ((7'S,8'S)-threo-streblusol B)

3D Structure for NP0041721 ((7'S,8'S)-threo-streblusol B)