NP-MRD: Showing NP-Card for (1S,2S)-threo-Honokitriol (NP0137648)

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Record Information

Version

2.0

Created at

2022-05-31 16:01:53 UTC

Updated at

2022-05-31 16:01:53 UTC

NP-MRD ID

NP0137648

Secondary Accession Numbers

NP0034172

Natural Product Identification

Common Name

(1S,2S)-threo-Honokitriol

Description

(1S,2S)-threo-Honokitriol 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. Based on a literature review very few articles have been published on (1S,2S)-threo-Honokitriol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119583D          

 43 44  0  0  0  0            999 V2000
   -4.6081   -2.3727   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0003   -2.1495   -1.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7236   -0.7865   -1.7874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2433   -0.5141   -1.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5337   -0.0090   -0.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1520    0.2351   -0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751    0.7452    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0448    2.0713    0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7363    2.6119    1.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    4.0284    1.3606 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2115    4.9013    0.9201 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729    4.2146    0.4273 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8115    5.6199    0.4076 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7061    3.4262    0.8724 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7952    3.7805    0.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9538    1.8021    2.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008    0.4835    2.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235   -0.0371    1.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4334   -1.3461    1.5320 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174   -0.0299   -2.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1713   -0.5367   -3.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407   -0.7802   -3.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2154   -1.2899   -4.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7816   -3.3855    0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9428   -1.5577    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6866   -2.9977   -1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1773   -0.0026   -1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2169   -0.7005   -2.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0682    0.1976    0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491    2.7067   -0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5172    4.3635    2.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672    5.7414    0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    3.9628   -0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6875    5.6487   -0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9952    3.6940    1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5453    2.3467    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5579    3.2413    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733    2.1911    3.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6721   -0.1415    3.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133   -1.6031    0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5879    0.1498   -2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768   -0.7384   -4.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5962   -1.3949   -4.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 18  2  0  0  0  0
 21 20  1  0  0  0  0
 20  6  2  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 17 16  2  0  0  0  0
 22 23  1  0  0  0  0
  7  6  1  0  0  0  0
  4  3  1  0  0  0  0
  9  8  2  0  0  0  0
  3  2  1  0  0  0  0
  6  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
  5  4  2  0  0  0  0
 12 14  1  0  0  0  0
  8  7  1  0  0  0  0
 14 15  1  0  0  0  0
  4 22  1  0  0  0  0
 10 11  1  0  0  0  0
 16  9  1  0  0  0  0
 12 13  1  0  0  0  0
 22 21  2  0  0  0  0
  2  1  2  3  0  0  0
 17 39  1  0  0  0  0
 16 38  1  0  0  0  0
  8 30  1  0  0  0  0
  5 29  1  0  0  0  0
 21 42  1  0  0  0  0
 20 41  1  0  0  0  0
 19 40  1  0  0  0  0
 23 43  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  2 26  1  0  0  0  0
 10 31  1  1  0  0  0
 12 33  1  6  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 11 32  1  0  0  0  0
 13 34  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
M  END

     RDKit          3D

 43 44  0  0  0  0  0  0  0  0999 V2000
   -4.6081   -2.3727   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0003   -2.1495   -1.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7236   -0.7865   -1.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2433   -0.5141   -1.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5337   -0.0090   -0.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1520    0.2351   -0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751    0.7452    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0448    2.0713    0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7363    2.6119    1.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    4.0284    1.3606 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2115    4.9013    0.9201 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729    4.2146    0.4273 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8115    5.6199    0.4076 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7061    3.4262    0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7952    3.7805    0.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9538    1.8021    2.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008    0.4835    2.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235   -0.0371    1.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4334   -1.3461    1.5320 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174   -0.0299   -2.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1713   -0.5367   -3.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407   -0.7802   -3.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2154   -1.2899   -4.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7816   -3.3855    0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9428   -1.5577    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6866   -2.9977   -1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1773   -0.0026   -1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2169   -0.7005   -2.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0682    0.1976    0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491    2.7067   -0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5172    4.3635    2.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672    5.7414    0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    3.9628   -0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6875    5.6487   -0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9952    3.6940    1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5453    2.3467    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5579    3.2413    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733    2.1911    3.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6721   -0.1415    3.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133   -1.6031    0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5879    0.1498   -2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768   -0.7384   -4.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5962   -1.3949   -4.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 18  2  0
 21 20  1  0
 20  6  2  0
 18 17  1  0
 18 19  1  0
 17 16  2  0
 22 23  1  0
  7  6  1  0
  4  3  1  0
  9  8  2  0
  3  2  1  0
  6  5  1  0
  9 10  1  0
 10 12  1  0
  5  4  2  0
 12 14  1  0
  8  7  1  0
 14 15  1  0
  4 22  1  0
 10 11  1  0
 16  9  1  0
 12 13  1  0
 22 21  2  0
  2  1  2  3
 17 39  1  0
 16 38  1  0
  8 30  1  0
  5 29  1  0
 21 42  1  0
 20 41  1  0
 19 40  1  0
 23 43  1  0
  3 27  1  0
  3 28  1  0
  2 26  1  0
 10 31  1  1
 12 33  1  6
 14 35  1  0
 14 36  1  0
 15 37  1  0
 11 32  1  0
 13 34  1  0
  1 24  1  0
  1 25  1  0
M  END


  Mrv1652306202119583D          

 43 44  0  0  0  0            999 V2000
   -4.6081   -2.3727   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0003   -2.1495   -1.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7236   -0.7865   -1.7874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2433   -0.5141   -1.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5337   -0.0090   -0.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1520    0.2351   -0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751    0.7452    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0448    2.0713    0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7363    2.6119    1.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    4.0284    1.3606 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2115    4.9013    0.9201 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729    4.2146    0.4273 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8115    5.6199    0.4076 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7061    3.4262    0.8724 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7952    3.7805    0.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9538    1.8021    2.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008    0.4835    2.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235   -0.0371    1.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4334   -1.3461    1.5320 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174   -0.0299   -2.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1713   -0.5367   -3.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407   -0.7802   -3.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2154   -1.2899   -4.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7816   -3.3855    0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9428   -1.5577    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6866   -2.9977   -1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1773   -0.0026   -1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2169   -0.7005   -2.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0682    0.1976    0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491    2.7067   -0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5172    4.3635    2.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672    5.7414    0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    3.9628   -0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6875    5.6487   -0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9952    3.6940    1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5453    2.3467    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5579    3.2413    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733    2.1911    3.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6721   -0.1415    3.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133   -1.6031    0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5879    0.1498   -2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768   -0.7384   -4.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5962   -1.3949   -4.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 18  2  0  0  0  0
 21 20  1  0  0  0  0
 20  6  2  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 17 16  2  0  0  0  0
 22 23  1  0  0  0  0
  7  6  1  0  0  0  0
  4  3  1  0  0  0  0
  9  8  2  0  0  0  0
  3  2  1  0  0  0  0
  6  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
  5  4  2  0  0  0  0
 12 14  1  0  0  0  0
  8  7  1  0  0  0  0
 14 15  1  0  0  0  0
  4 22  1  0  0  0  0
 10 11  1  0  0  0  0
 16  9  1  0  0  0  0
 12 13  1  0  0  0  0
 22 21  2  0  0  0  0
  2  1  2  3  0  0  0
 17 39  1  0  0  0  0
 16 38  1  0  0  0  0
  8 30  1  0  0  0  0
  5 29  1  0  0  0  0
 21 42  1  0  0  0  0
 20 41  1  0  0  0  0
 19 40  1  0  0  0  0
 23 43  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  2 26  1  0  0  0  0
 10 31  1  1  0  0  0
 12 33  1  6  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 11 32  1  0  0  0  0
 13 34  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137648

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1C([H])([H])C([H])=C([H])[H])C1=C(O[H])C([H])=C([H])C(=C1[H])[C@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H20O5/c1-2-3-12-8-11(4-6-15(12)20)14-9-13(5-7-16(14)21)18(23)17(22)10-19/h2,4-9,17-23H,1,3,10H2/t17-,18-/m0/s1

> <INCHI_KEY>
LKYOLPWSGNGKSH-ROUUACIJSA-N

> <FORMULA>
C18H20O5

> <MOLECULAR_WEIGHT>
316.353

> <EXACT_MASS>
316.131073744

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
34.00965148840196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S)-1-[4',6-dihydroxy-3'-(prop-2-en-1-yl)-[1,1'-biphenyl]-3-yl]propane-1,2,3-triol

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
2.083891616333333

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.52084651330288

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.8256330377854

> <JCHEM_PKA_STRONGEST_BASIC>
-2.977301745572688

> <JCHEM_POLAR_SURFACE_AREA>
101.15

> <JCHEM_REFRACTIVITY>
88.1842

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S)-1-[4',6-dihydroxy-3'-(prop-2-en-1-yl)-[1,1'-biphenyl]-3-yl]propane-1,2,3-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 43 44  0  0  0  0  0  0  0  0999 V2000
   -4.6081   -2.3727   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0003   -2.1495   -1.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7236   -0.7865   -1.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2433   -0.5141   -1.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5337   -0.0090   -0.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1520    0.2351   -0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751    0.7452    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0448    2.0713    0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7363    2.6119    1.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    4.0284    1.3606 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2115    4.9013    0.9201 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729    4.2146    0.4273 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8115    5.6199    0.4076 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7061    3.4262    0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7952    3.7805    0.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9538    1.8021    2.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008    0.4835    2.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235   -0.0371    1.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4334   -1.3461    1.5320 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174   -0.0299   -2.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1713   -0.5367   -3.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407   -0.7802   -3.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2154   -1.2899   -4.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7816   -3.3855    0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9428   -1.5577    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6866   -2.9977   -1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1773   -0.0026   -1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2169   -0.7005   -2.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0682    0.1976    0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491    2.7067   -0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5172    4.3635    2.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672    5.7414    0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    3.9628   -0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6875    5.6487   -0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9952    3.6940    1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5453    2.3467    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5579    3.2413    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733    2.1911    3.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6721   -0.1415    3.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133   -1.6031    0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5879    0.1498   -2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768   -0.7384   -4.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5962   -1.3949   -4.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 18  2  0
 21 20  1  0
 20  6  2  0
 18 17  1  0
 18 19  1  0
 17 16  2  0
 22 23  1  0
  7  6  1  0
  4  3  1  0
  9  8  2  0
  3  2  1  0
  6  5  1  0
  9 10  1  0
 10 12  1  0
  5  4  2  0
 12 14  1  0
  8  7  1  0
 14 15  1  0
  4 22  1  0
 10 11  1  0
 16  9  1  0
 12 13  1  0
 22 21  2  0
  2  1  2  3
 17 39  1  0
 16 38  1  0
  8 30  1  0
  5 29  1  0
 21 42  1  0
 20 41  1  0
 19 40  1  0
 23 43  1  0
  3 27  1  0
  3 28  1  0
  2 26  1  0
 10 31  1  1
 12 33  1  6
 14 35  1  0
 14 36  1  0
 15 37  1  0
 11 32  1  0
 13 34  1  0
  1 24  1  0
  1 25  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.608  -2.373  -0.043  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.000  -2.150  -1.215  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.724  -0.787  -1.787  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.243  -0.514  -1.917  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.534  -0.009  -0.814  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.152   0.235  -0.879  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.575   0.745   0.290  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.045   2.071   0.291  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.736   2.612   1.390  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.261   4.028   1.361  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.212   4.901   0.920  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.473   4.215   0.427  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.812   5.620   0.408  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.706   3.426   0.872  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.795   3.781   0.013  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.954   1.802   2.513  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.501   0.484   2.530  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.824  -0.037   1.430  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.433  -1.346   1.532  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.517  -0.030  -2.082  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.171  -0.537  -3.187  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.541  -0.780  -3.096  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.215  -1.290  -4.169  0.00  0.00           O+0
HETATM   24  H   UNK     0      -4.782  -3.385   0.308  0.00  0.00           H+0
HETATM   25  H   UNK     0      -4.943  -1.558   0.592  0.00  0.00           H+0
HETATM   26  H   UNK     0      -3.687  -2.998  -1.821  0.00  0.00           H+0
HETATM   27  H   UNK     0      -4.177  -0.003  -1.167  0.00  0.00           H+0
HETATM   28  H   UNK     0      -4.217  -0.701  -2.763  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.068   0.198   0.114  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.849   2.707  -0.573  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.517   4.364   2.373  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.667   5.741   0.710  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.216   3.963  -0.609  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.688   5.649  -0.032  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.995   3.694   1.894  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.545   2.347   0.804  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.558   3.241   0.290  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.473   2.191   3.386  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.672  -0.142   3.403  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.013  -1.603   0.707  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.588   0.150  -2.161  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.377  -0.738  -4.102  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.596  -1.395  -4.910  0.00  0.00           H+0
CONECT    1    2   24   25                                                  
CONECT    2    3    1   26                                                  
CONECT    3    4    2   27   28                                             
CONECT    4    3    5   22                                                  
CONECT    5    6    4   29                                                  
CONECT    6   20    7    5                                                  
CONECT    7   18    6    8                                                  
CONECT    8    9    7   30                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   12   11   31                                             
CONECT   11   10   32                                                       
CONECT   12   10   14   13   33                                             
CONECT   13   12   34                                                       
CONECT   14   12   15   35   36                                             
CONECT   15   14   37                                                       
CONECT   16   17    9   38                                                  
CONECT   17   18   16   39                                                  
CONECT   18    7   17   19                                                  
CONECT   19   18   40                                                       
CONECT   20   21    6   41                                                  
CONECT   21   20   22   42                                                  
CONECT   22   23    4   21                                                  
CONECT   23   22   43                                                       
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    2                                                            
CONECT   27    3                                                            
CONECT   28    3                                                            
CONECT   29    5                                                            
CONECT   30    8                                                            
CONECT   31   10                                                            
CONECT   32   11                                                            
CONECT   33   12                                                            
CONECT   34   13                                                            
CONECT   35   14                                                            
CONECT   36   14                                                            
CONECT   37   15                                                            
CONECT   38   16                                                            
CONECT   39   17                                                            
CONECT   40   19                                                            
CONECT   41   20                                                            
CONECT   42   21                                                            
CONECT   43   23                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

RDKit          3D

43 44  0  0  0  0  0  0  0  0999 V2000
   -4.6081   -2.3727   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0003   -2.1495   -1.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7236   -0.7865   -1.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2433   -0.5141   -1.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5337   -0.0090   -0.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1520    0.2351   -0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751    0.7452    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0448    2.0713    0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7363    2.6119    1.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    4.0284    1.3606 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2115    4.9013    0.9201 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729    4.2146    0.4273 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8115    5.6199    0.4076 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7061    3.4262    0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7952    3.7805    0.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9538    1.8021    2.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008    0.4835    2.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235   -0.0371    1.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4334   -1.3461    1.5320 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174   -0.0299   -2.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1713   -0.5367   -3.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407   -0.7802   -3.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2154   -1.2899   -4.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7816   -3.3855    0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9428   -1.5577    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6866   -2.9977   -1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1773   -0.0026   -1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2169   -0.7005   -2.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0682    0.1976    0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491    2.7067   -0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5172    4.3635    2.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672    5.7414    0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    3.9628   -0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6875    5.6487   -0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9952    3.6940    1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5453    2.3467    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5579    3.2413    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733    2.1911    3.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6721   -0.1415    3.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133   -1.6031    0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5879    0.1498   -2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768   -0.7384   -4.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5962   -1.3949   -4.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 18  2  0
 21 20  1  0
 20  6  2  0
 18 17  1  0
 18 19  1  0
 17 16  2  0
 22 23  1  0
  7  6  1  0
  4  3  1  0
  9  8  2  0
  3  2  1  0
  6  5  1  0
  9 10  1  0
 10 12  1  0
  5  4  2  0
 12 14  1  0
  8  7  1  0
 14 15  1  0
  4 22  1  0
 10 11  1  0
 16  9  1  0
 12 13  1  0
 22 21  2  0
  2  1  2  3
 17 39  1  0
 16 38  1  0
  8 30  1  0
  5 29  1  0
 21 42  1  0
 20 41  1  0
 19 40  1  0
 23 43  1  0
  3 27  1  0
  3 28  1  0
  2 26  1  0
 10 31  1  1
 12 33  1  6
 14 35  1  0
 14 36  1  0
 15 37  1  0
 11 32  1  0
 13 34  1  0
  1 24  1  0
  1 25  1  0
M  END

View in JSmol

Synonyms

Value	Source
Threo-honokitriol	MeSH

Chemical Formula

C₁₈H₂₀O₅

Average Mass

316.3530 Da

Monoisotopic Mass

316.13107 Da

IUPAC Name

(1S,2S)-1-[4',6-dihydroxy-3'-(prop-2-en-1-yl)-[1,1'-biphenyl]-3-yl]propane-1,2,3-triol

Traditional Name

(1S,2S)-1-[4',6-dihydroxy-3'-(prop-2-en-1-yl)-[1,1'-biphenyl]-3-yl]propane-1,2,3-triol

CAS Registry Number

1099687-80-5

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1C([H])([H])C([H])=C([H])[H])C1=C(O[H])C([H])=C([H])C(=C1[H])[C@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])O[H]

InChI Identifier

InChI=1S/C18H20O5/c1-2-3-12-8-11(4-6-15(12)20)14-9-13(5-7-16(14)21)18(23)17(22)10-19/h2,4-9,17-23H,1,3,10H2/t17-,18-/m0/s1

InChI Key

LKYOLPWSGNGKSH-ROUUACIJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, 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

Not Available

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
1-hydroxy-2-unsubstituted benzenoid
Phenol
Sugar alcohol
Secondary alcohol
Polyol
Organic oxygen compound
Hydrocarbon derivative
Aromatic alcohol
Primary alcohol
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	1.57	ALOGPS
logP	2.08	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	8.83	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	101.15 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	88.18 m³·mol⁻¹	ChemAxon
Polarizability	34.01 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

71041961

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25209869

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (1S,2S)-threo-Honokitriol (NP0137648)

MOL for NP0137648 ((1S,2S)-threo-Honokitriol)

3D MOL for NP0137648 ((1S,2S)-threo-Honokitriol)

3D SDF for NP0137648 ((1S,2S)-threo-Honokitriol)

3D-SDF for NP0137648 ((1S,2S)-threo-Honokitriol)

PDB for NP0137648 ((1S,2S)-threo-Honokitriol)

3D PDB for NP0137648 ((1S,2S)-threo-Honokitriol)

SMILES for NP0137648 ((1S,2S)-threo-Honokitriol)

INCHI for NP0137648 ((1S,2S)-threo-Honokitriol)

Structure for NP0137648 ((1S,2S)-threo-Honokitriol)

3D Structure for NP0137648 ((1S,2S)-threo-Honokitriol)