NP-MRD: Showing NP-Card for anol glucoside (NP0032080)

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Record Information

Version

2.0

Created at

2021-06-19 22:58:46 UTC

Updated at

2021-06-30 00:01:03 UTC

NP-MRD ID

NP0032080

Secondary Accession Numbers

None

Natural Product Identification

Common Name

anol glucoside

Provided By

JEOL Database JEOL Logo

Description

CHEMBL4550933 belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. anol glucoside is found in Cardiocrinum cordatum and Cleidion spiciflorum. anol glucoside was first documented in 2006 (Naengchomnong, W., et al.). Based on a literature review very few articles have been published on CHEMBL4550933.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100583D          

 41 42  0  0  0  0            999 V2000
   -0.5822   -3.5667   -6.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632   -3.3856   -5.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -2.4877   -4.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5382   -2.3038   -2.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1893   -1.9655   -1.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4553   -1.7526   -0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.8663   -0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5955   -1.6858    0.6617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9068   -1.4978    1.9061 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3209   -0.1951    1.9801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269    0.0207    3.2237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0459    1.3940    3.1406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8947    1.4354    1.9899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015   -0.0588    4.4037 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9169    0.0791    5.6489 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.4046    4.3772 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3306   -1.4149    5.4069 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685   -1.6554    3.0129 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5473   -2.9709    3.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736   -2.1802   -1.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9304   -2.3946   -2.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0874   -3.3906   -7.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307   -2.8808   -6.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9623   -4.5905   -6.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139   -4.0460   -4.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0487   -1.8514   -4.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2722   -1.8678   -1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1605   -1.4870    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448   -2.2813    2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1632   -0.7369    3.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6562    1.5998    4.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945    2.1926    3.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262    1.1746    1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3390    0.7516    4.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5775   -0.1513    6.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364   -2.2165    4.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -2.2220    5.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7964   -0.9530    2.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8548   -3.1340    2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571   -2.2533   -1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328   -2.6189   -3.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0  0  0  0
 12 13  1  0  0  0  0
  9 18  1  0  0  0  0
 18 16  1  0  0  0  0
 20  7  1  0  0  0  0
 16 14  1  0  0  0  0
  7  6  2  0  0  0  0
 14 11  1  0  0  0  0
  6  5  1  0  0  0  0
 11 10  1  0  0  0  0
  5  4  2  0  0  0  0
 10  9  1  0  0  0  0
  4 21  1  0  0  0  0
 21 20  2  0  0  0  0
  4  3  1  0  0  0  0
 14 15  1  0  0  0  0
  3  2  2  0  0  0  0
 16 17  1  0  0  0  0
  2  1  1  0  0  0  0
  7  8  1  0  0  0  0
 11 12  1  0  0  0  0
  9  8  1  0  0  0  0
  9 29  1  1  0  0  0
 14 34  1  6  0  0  0
 15 35  1  0  0  0  0
 16 36  1  1  0  0  0
 17 37  1  0  0  0  0
 18 38  1  6  0  0  0
 19 39  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 11 30  1  1  0  0  0
 13 33  1  0  0  0  0
 20 40  1  0  0  0  0
  6 28  1  0  0  0  0
  5 27  1  0  0  0  0
 21 41  1  0  0  0  0
  3 26  1  0  0  0  0
  2 25  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
M  END

     RDKit          3D

 41 42  0  0  0  0  0  0  0  0999 V2000
   -0.5822   -3.5667   -6.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632   -3.3856   -5.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -2.4877   -4.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5382   -2.3038   -2.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1893   -1.9655   -1.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4553   -1.7526   -0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.8663   -0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5955   -1.6858    0.6617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9068   -1.4978    1.9061 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3209   -0.1951    1.9801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269    0.0207    3.2237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0459    1.3940    3.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8947    1.4354    1.9899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015   -0.0588    4.4037 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9169    0.0791    5.6489 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.4046    4.3772 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3306   -1.4149    5.4069 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685   -1.6554    3.0129 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5473   -2.9709    3.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736   -2.1802   -1.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9304   -2.3946   -2.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0874   -3.3906   -7.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307   -2.8808   -6.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9623   -4.5905   -6.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139   -4.0460   -4.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0487   -1.8514   -4.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2722   -1.8678   -1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1605   -1.4870    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448   -2.2813    2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1632   -0.7369    3.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6562    1.5998    4.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945    2.1926    3.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262    1.1746    1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3390    0.7516    4.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5775   -0.1513    6.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364   -2.2165    4.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -2.2220    5.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7964   -0.9530    2.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8548   -3.1340    2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571   -2.2533   -1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328   -2.6189   -3.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
 12 13  1  0
  9 18  1  0
 18 16  1  0
 20  7  1  0
 16 14  1  0
  7  6  2  0
 14 11  1  0
  6  5  1  0
 11 10  1  0
  5  4  2  0
 10  9  1  0
  4 21  1  0
 21 20  2  0
  4  3  1  0
 14 15  1  0
  3  2  2  0
 16 17  1  0
  2  1  1  0
  7  8  1  0
 11 12  1  0
  9  8  1  0
  9 29  1  1
 14 34  1  6
 15 35  1  0
 16 36  1  1
 17 37  1  0
 18 38  1  6
 19 39  1  0
 12 31  1  0
 12 32  1  0
 11 30  1  1
 13 33  1  0
 20 40  1  0
  6 28  1  0
  5 27  1  0
 21 41  1  0
  3 26  1  0
  2 25  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
M  END


  Mrv1652306202100583D          

 41 42  0  0  0  0            999 V2000
   -0.5822   -3.5667   -6.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632   -3.3856   -5.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -2.4877   -4.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5382   -2.3038   -2.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1893   -1.9655   -1.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4553   -1.7526   -0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.8663   -0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5955   -1.6858    0.6617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9068   -1.4978    1.9061 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3209   -0.1951    1.9801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269    0.0207    3.2237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0459    1.3940    3.1406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8947    1.4354    1.9899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015   -0.0588    4.4037 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9169    0.0791    5.6489 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.4046    4.3772 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3306   -1.4149    5.4069 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685   -1.6554    3.0129 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5473   -2.9709    3.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736   -2.1802   -1.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9304   -2.3946   -2.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0874   -3.3906   -7.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307   -2.8808   -6.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9623   -4.5905   -6.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139   -4.0460   -4.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0487   -1.8514   -4.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2722   -1.8678   -1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1605   -1.4870    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448   -2.2813    2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1632   -0.7369    3.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6562    1.5998    4.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945    2.1926    3.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262    1.1746    1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3390    0.7516    4.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5775   -0.1513    6.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364   -2.2165    4.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -2.2220    5.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7964   -0.9530    2.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8548   -3.1340    2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571   -2.2533   -1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328   -2.6189   -3.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0  0  0  0
 12 13  1  0  0  0  0
  9 18  1  0  0  0  0
 18 16  1  0  0  0  0
 20  7  1  0  0  0  0
 16 14  1  0  0  0  0
  7  6  2  0  0  0  0
 14 11  1  0  0  0  0
  6  5  1  0  0  0  0
 11 10  1  0  0  0  0
  5  4  2  0  0  0  0
 10  9  1  0  0  0  0
  4 21  1  0  0  0  0
 21 20  2  0  0  0  0
  4  3  1  0  0  0  0
 14 15  1  0  0  0  0
  3  2  2  0  0  0  0
 16 17  1  0  0  0  0
  2  1  1  0  0  0  0
  7  8  1  0  0  0  0
 11 12  1  0  0  0  0
  9  8  1  0  0  0  0
  9 29  1  1  0  0  0
 14 34  1  6  0  0  0
 15 35  1  0  0  0  0
 16 36  1  1  0  0  0
 17 37  1  0  0  0  0
 18 38  1  6  0  0  0
 19 39  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 11 30  1  1  0  0  0
 13 33  1  0  0  0  0
 20 40  1  0  0  0  0
  6 28  1  0  0  0  0
  5 27  1  0  0  0  0
 21 41  1  0  0  0  0
  3 26  1  0  0  0  0
  2 25  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032080

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C([H])C([H])=C(\C([H])=C(/[H])C([H])([H])[H])C([H])=C2[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O6/c1-2-3-9-4-6-10(7-5-9)20-15-14(19)13(18)12(17)11(8-16)21-15/h2-7,11-19H,8H2,1H3/b3-2+/t11-,12-,13+,14-,15-/m1/s1

> <INCHI_KEY>
ZEBMIDMKSMCBNW-ZULIBDNHSA-N

> <FORMULA>
C15H20O6

> <MOLECULAR_WEIGHT>
296.319

> <EXACT_MASS>
296.125988364

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.422230909632376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{4-[(1E)-prop-1-en-1-yl]phenoxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
0.5249494636666661

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196091452687792

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200141772032602

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343686506

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
75.54310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{4-[(1E)-prop-1-en-1-yl]phenoxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 41 42  0  0  0  0  0  0  0  0999 V2000
   -0.5822   -3.5667   -6.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632   -3.3856   -5.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -2.4877   -4.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5382   -2.3038   -2.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1893   -1.9655   -1.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4553   -1.7526   -0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.8663   -0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5955   -1.6858    0.6617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9068   -1.4978    1.9061 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3209   -0.1951    1.9801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269    0.0207    3.2237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0459    1.3940    3.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8947    1.4354    1.9899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015   -0.0588    4.4037 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9169    0.0791    5.6489 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.4046    4.3772 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3306   -1.4149    5.4069 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685   -1.6554    3.0129 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5473   -2.9709    3.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736   -2.1802   -1.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9304   -2.3946   -2.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0874   -3.3906   -7.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307   -2.8808   -6.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9623   -4.5905   -6.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139   -4.0460   -4.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0487   -1.8514   -4.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2722   -1.8678   -1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1605   -1.4870    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448   -2.2813    2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1632   -0.7369    3.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6562    1.5998    4.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945    2.1926    3.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262    1.1746    1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3390    0.7516    4.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5775   -0.1513    6.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364   -2.2165    4.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -2.2220    5.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7964   -0.9530    2.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8548   -3.1340    2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571   -2.2533   -1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328   -2.6189   -3.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
 12 13  1  0
  9 18  1  0
 18 16  1  0
 20  7  1  0
 16 14  1  0
  7  6  2  0
 14 11  1  0
  6  5  1  0
 11 10  1  0
  5  4  2  0
 10  9  1  0
  4 21  1  0
 21 20  2  0
  4  3  1  0
 14 15  1  0
  3  2  2  0
 16 17  1  0
  2  1  1  0
  7  8  1  0
 11 12  1  0
  9  8  1  0
  9 29  1  1
 14 34  1  6
 15 35  1  0
 16 36  1  1
 17 37  1  0
 18 38  1  6
 19 39  1  0
 12 31  1  0
 12 32  1  0
 11 30  1  1
 13 33  1  0
 20 40  1  0
  6 28  1  0
  5 27  1  0
 21 41  1  0
  3 26  1  0
  2 25  1  0
  1 22  1  0
  1 23  1  0
  1 24  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      -0.582  -3.567  -6.418  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.163  -3.386  -5.136  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.179  -2.488  -4.198  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.538  -2.304  -2.929  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.189  -1.966  -1.782  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.455  -1.753  -0.556  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.841  -1.866  -0.464  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.595  -1.686   0.662  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.907  -1.498   1.906  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.321  -0.195   1.980  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.627   0.021   3.224  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.046   1.394   3.141  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.895   1.435   1.990  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.601  -0.059   4.404  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.917   0.079   5.649  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.329  -1.405   4.377  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.331  -1.415   5.407  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.969  -1.655   3.013  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.547  -2.971   3.020  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.574  -2.180  -1.611  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.930  -2.395  -2.834  0.00  0.00           C+0
HETATM   22  H   UNK     0       0.087  -3.391  -7.266  0.00  0.00           H+0
HETATM   23  H   UNK     0      -1.431  -2.881  -6.506  0.00  0.00           H+0
HETATM   24  H   UNK     0      -0.962  -4.590  -6.487  0.00  0.00           H+0
HETATM   25  H   UNK     0       1.014  -4.046  -4.986  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.049  -1.851  -4.346  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.272  -1.868  -1.828  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.161  -1.487   0.297  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.145  -2.281   2.023  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.163  -0.737   3.313  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.656   1.600   4.024  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.695   2.193   3.026  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.326   1.175   1.240  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.339   0.752   4.346  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.577  -0.151   6.334  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.636  -2.216   4.633  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.860  -2.222   5.241  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.796  -0.953   2.854  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.855  -3.134   2.106  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.657  -2.253  -1.559  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.533  -2.619  -3.711  0.00  0.00           H+0
CONECT    1    2   22   23   24                                             
CONECT    2    3    1   25                                                  
CONECT    3    4    2   26                                                  
CONECT    4    5   21    3                                                  
CONECT    5    6    4   27                                                  
CONECT    6    7    5   28                                                  
CONECT    7   20    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9   18   10    8   29                                             
CONECT   10   11    9                                                       
CONECT   11   14   10   12   30                                             
CONECT   12   13   11   31   32                                             
CONECT   13   12   33                                                       
CONECT   14   16   11   15   34                                             
CONECT   15   14   35                                                       
CONECT   16   18   14   17   36                                             
CONECT   17   16   37                                                       
CONECT   18   19    9   16   38                                             
CONECT   19   18   39                                                       
CONECT   20    7   21   40                                                  
CONECT   21    4   20   41                                                  
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    2                                                            
CONECT   26    3                                                            
CONECT   27    5                                                            
CONECT   28    6                                                            
CONECT   29    9                                                            
CONECT   30   11                                                            
CONECT   31   12                                                            
CONECT   32   12                                                            
CONECT   33   13                                                            
CONECT   34   14                                                            
CONECT   35   15                                                            
CONECT   36   16                                                            
CONECT   37   17                                                            
CONECT   38   18                                                            
CONECT   39   19                                                            
CONECT   40   20                                                            
CONECT   41   21                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   84    0
END

RDKit          3D

41 42  0  0  0  0  0  0  0  0999 V2000
   -0.5822   -3.5667   -6.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632   -3.3856   -5.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -2.4877   -4.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5382   -2.3038   -2.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1893   -1.9655   -1.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4553   -1.7526   -0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.8663   -0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5955   -1.6858    0.6617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9068   -1.4978    1.9061 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3209   -0.1951    1.9801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269    0.0207    3.2237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0459    1.3940    3.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8947    1.4354    1.9899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015   -0.0588    4.4037 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9169    0.0791    5.6489 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.4046    4.3772 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3306   -1.4149    5.4069 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685   -1.6554    3.0129 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5473   -2.9709    3.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736   -2.1802   -1.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9304   -2.3946   -2.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0874   -3.3906   -7.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307   -2.8808   -6.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9623   -4.5905   -6.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139   -4.0460   -4.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0487   -1.8514   -4.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2722   -1.8678   -1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1605   -1.4870    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448   -2.2813    2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1632   -0.7369    3.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6562    1.5998    4.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945    2.1926    3.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262    1.1746    1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3390    0.7516    4.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5775   -0.1513    6.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364   -2.2165    4.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -2.2220    5.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7964   -0.9530    2.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8548   -3.1340    2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571   -2.2533   -1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328   -2.6189   -3.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
 12 13  1  0
  9 18  1  0
 18 16  1  0
 20  7  1  0
 16 14  1  0
  7  6  2  0
 14 11  1  0
  6  5  1  0
 11 10  1  0
  5  4  2  0
 10  9  1  0
  4 21  1  0
 21 20  2  0
  4  3  1  0
 14 15  1  0
  3  2  2  0
 16 17  1  0
  2  1  1  0
  7  8  1  0
 11 12  1  0
  9  8  1  0
  9 29  1  1
 14 34  1  6
 15 35  1  0
 16 36  1  1
 17 37  1  0
 18 38  1  6
 19 39  1  0
 12 31  1  0
 12 32  1  0
 11 30  1  1
 13 33  1  0
 20 40  1  0
  6 28  1  0
  5 27  1  0
 21 41  1  0
  3 26  1  0
  2 25  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₀O₆

Average Mass

296.3190 Da

Monoisotopic Mass

296.12599 Da

IUPAC Name

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{4-[(1E)-prop-1-en-1-yl]phenoxy}oxane-3,4,5-triol

Traditional Name

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{4-[(1E)-prop-1-en-1-yl]phenoxy}oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C([H])C([H])=C(\C([H])=C(/[H])C([H])([H])[H])C([H])=C2[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C15H20O6/c1-2-3-9-4-6-10(7-5-9)20-15-14(19)13(18)12(17)11(8-16)21-15/h2-7,11-19H,8H2,1H3/b3-2+/t11-,12-,13+,14-,15-/m1/s1

InChI Key

ZEBMIDMKSMCBNW-ZULIBDNHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Cardiocrinum cordatum	LOTUS Database	35616633
Cleidion spiciflorum	JEOL database	Naengchomnong, W., et al, Phytochemistry 67, 1029 (2006)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
O-glycosyl compound
Phenoxy compound
Styrene
Phenol ether
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Primary alcohol
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.67	ALOGPS
logP	0.52	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.38 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	75.54 m³·mol⁻¹	ChemAxon
Polarizability	31.42 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

84487458

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14189877

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Naengchomnong, W., et al. (2006). Naengchomnong, W., et al, Phytochemistry 67, 1029 (2006). Phytochem..

Showing NP-Card for anol glucoside (NP0032080)

MOL for NP0032080 (anol glucoside)

3D MOL for NP0032080 (anol glucoside)

3D SDF for NP0032080 (anol glucoside)

3D-SDF for NP0032080 (anol glucoside)

PDB for NP0032080 (anol glucoside)

3D PDB for NP0032080 (anol glucoside)

SMILES for NP0032080 (anol glucoside)

INCHI for NP0032080 (anol glucoside)

Structure for NP0032080 (anol glucoside)

3D Structure for NP0032080 (anol glucoside)