NP-MRD: Showing NP-Card for gnaphaliol 9-O-beta-D-glucopyranoside (NP0040701)

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Record Information

Version

2.0

Created at

2021-06-20 22:47:33 UTC

Updated at

2021-06-30 00:14:45 UTC

NP-MRD ID

NP0040701

Secondary Accession Numbers

None

Natural Product Identification

Common Name

gnaphaliol 9-O-beta-D-glucopyranoside

Provided By

JEOL Database JEOL Logo

Description

SCHEMBL3689431 belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. gnaphaliol 9-O-beta-D-glucopyranoside is found in Gnaphalium polycaulon. gnaphaliol 9-O-beta-D-glucopyranoside was first documented in 2011 (Sahakitpichan, P., et al.). Based on a literature review very few articles have been published on SCHEMBL3689431.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100473D          

 52 54  0  0  0  0            999 V2000
   -0.1061    5.7447    1.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2519    4.4151    1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2372    3.8023   -0.1975 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0706    3.2740   -0.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550    2.5926   -1.6807 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7338    1.2433   -1.5227 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7917    0.5012   -2.7605 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2598   -0.9166   -2.5098 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1268   -0.8702   -2.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    0.4474   -3.2760 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3191   -0.2052   -4.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8018    1.8638   -3.4106 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1915    1.7842   -3.7666 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323    2.6350   -2.1061 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0874    3.9833   -2.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790    3.4982    2.3809 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8111    2.9103    2.2654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5784    1.5939    1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512    0.7344    1.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593   -0.5565    1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8155   -0.9643    1.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4457   -2.3291    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0855   -2.8552   -0.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499   -0.0807    1.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540    1.2034    2.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5295    2.3399    2.6420 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8104    2.4768    2.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0439    6.4084    0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1305    6.2084    2.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985    3.0247   -0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4414    4.5672   -0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1323    0.9911   -3.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986   -1.3764   -1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637   -1.5500   -3.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8673   -0.1232   -2.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294   -0.0378   -4.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3144    2.3919   -4.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5317    2.6974   -3.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2719    2.1993   -1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8953    4.4458   -1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5034    4.1149    3.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8988   -1.2436    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1948   -0.3560    1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6560    2.1920    3.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6640    2.6274    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0  0  0  0
 12 10  1  0  0  0  0
 20 21  2  0  0  0  0
 10  7  1  0  0  0  0
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  2  1  2  3  0  0  0
 14 12  1  0  0  0  0
 27 28  1  0  0  0  0
  7  8  1  0  0  0  0
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  5 33  1  6  0  0  0
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 12 40  1  6  0  0  0
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 15 43  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  7 34  1  6  0  0  0
  9 37  1  0  0  0  0
 19 45  1  0  0  0  0
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  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
 28 52  1  0  0  0  0
M  END

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
   -0.1061    5.7447    1.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2519    4.4151    1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2372    3.8023   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7338    1.2433   -1.5227 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7917    0.5012   -2.7605 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2598   -0.9166   -2.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1268   -0.8702   -2.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3191   -0.2052   -4.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8018    1.8638   -3.4106 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.6323    2.6350   -2.1061 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0874    3.9833   -2.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790    3.4982    2.3809 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8111    2.9103    2.2654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5784    1.5939    1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1593   -0.5565    1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8155   -0.9643    1.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7372   -3.0099    1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0855   -2.8552   -0.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499   -0.0807    1.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540    1.2034    2.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5317    2.6974   -3.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212100473D          

 52 54  0  0  0  0            999 V2000
   -0.1061    5.7447    1.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2519    4.4151    1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2372    3.8023   -0.1975 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0706    3.2740   -0.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550    2.5926   -1.6807 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7338    1.2433   -1.5227 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7917    0.5012   -2.7605 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2598   -0.9166   -2.5098 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1268   -0.8702   -2.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    0.4474   -3.2760 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3191   -0.2052   -4.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8018    1.8638   -3.4106 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1915    1.7842   -3.7666 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323    2.6350   -2.1061 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0874    3.9833   -2.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790    3.4982    2.3809 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.5781    1.0619    1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988   -1.2436    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8105   -2.7578    2.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6047   -4.0937    1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528   -2.7223    0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948   -0.3560    1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6560    2.1920    3.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6640    2.6274    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0  0  0  0
 12 10  1  0  0  0  0
 20 21  2  0  0  0  0
 10  7  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
 18 26  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 26 27  1  0  0  0  0
 27 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 15  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  8  9  1  0  0  0  0
 16  2  1  0  0  0  0
  5 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
 18 19  2  0  0  0  0
  2  1  2  3  0  0  0
 14 12  1  0  0  0  0
 27 28  1  0  0  0  0
  7  8  1  0  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
 10 38  1  1  0  0  0
 11 39  1  0  0  0  0
 12 40  1  6  0  0  0
 13 41  1  0  0  0  0
 14 42  1  1  0  0  0
 15 43  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  7 34  1  6  0  0  0
  9 37  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 25 50  1  0  0  0  0
 27 51  1  1  0  0  0
 16 44  1  1  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040701

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])C(=C([H])[H])[C@@]2([H])OC3=C([H])C([H])=C(C([H])=C3[C@@]2([H])O[H])C(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O9/c1-8(7-26-19-17(25)16(24)15(23)13(6-20)28-19)18-14(22)11-5-10(9(2)21)3-4-12(11)27-18/h3-5,13-20,22-25H,1,6-7H2,2H3/t13-,14-,15-,16+,17-,18-,19-/m1/s1

> <INCHI_KEY>
HUIKZEJYJIMIBW-UDVZFCQKSA-N

> <FORMULA>
C19H24O9

> <MOLECULAR_WEIGHT>
396.392

> <EXACT_MASS>
396.142032353

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
38.632079570329054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3R)-3-hydroxy-2-(3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethan-1-one

> <ALOGPS_LOGP>
-0.84

> <JCHEM_LOGP>
-1.5231142089999994

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.865723261615077

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.148874771256983

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083552343036

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
94.74399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,3R)-3-hydroxy-2-(3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
   -0.1061    5.7447    1.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2519    4.4151    1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2372    3.8023   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706    3.2740   -0.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550    2.5926   -1.6807 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7338    1.2433   -1.5227 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7917    0.5012   -2.7605 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2598   -0.9166   -2.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1268   -0.8702   -2.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    0.4474   -3.2760 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3191   -0.2052   -4.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8018    1.8638   -3.4106 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1915    1.7842   -3.7666 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323    2.6350   -2.1061 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0874    3.9833   -2.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790    3.4982    2.3809 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8111    2.9103    2.2654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5784    1.5939    1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512    0.7344    1.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593   -0.5565    1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8155   -0.9643    1.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4457   -2.3291    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7372   -3.0099    1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0855   -2.8552   -0.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499   -0.0807    1.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540    1.2034    2.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5295    2.3399    2.6420 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8104    2.4768    2.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0439    6.4084    0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1305    6.2084    2.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985    3.0247   -0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4414    4.5672   -0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332    3.1111   -2.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323    0.9911   -3.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986   -1.3764   -1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637   -1.5500   -3.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189   -1.7027   -1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8673   -0.1232   -2.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294   -0.0378   -4.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3144    2.3919   -4.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5317    2.6974   -3.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2719    2.1993   -1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8953    4.4458   -1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5034    4.1149    3.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5781    1.0619    1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988   -1.2436    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8105   -2.7578    2.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6047   -4.0937    1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528   -2.7223    0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948   -0.3560    1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6560    2.1920    3.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6640    2.6274    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 12 10  1  0
 20 21  2  0
 10  7  1  0
 21 25  1  0
 25 26  2  0
 18 26  1  0
  7  6  1  0
  6  5  1  0
 10 11  1  0
 12 13  1  0
 26 27  1  0
 27 16  1  0
 16 17  1  0
 17 18  1  0
 14 15  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  8  9  1  0
 16  2  1  0
  5 14  1  0
  2  3  1  0
  3  4  1  0
 18 19  2  0
  2  1  2  3
 14 12  1  0
 27 28  1  0
  7  8  1  0
  5  4  1  0
  5 33  1  6
 10 38  1  1
 11 39  1  0
 12 40  1  6
 13 41  1  0
 14 42  1  1
 15 43  1  0
  8 35  1  0
  8 36  1  0
  7 34  1  6
  9 37  1  0
 19 45  1  0
 20 46  1  0
 25 50  1  0
 27 51  1  1
 16 44  1  1
 23 47  1  0
 23 48  1  0
 23 49  1  0
  3 31  1  0
  3 32  1  0
  1 29  1  0
  1 30  1  0
 28 52  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      -0.106   5.745   1.341  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.252   4.415   1.180  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.237   3.802  -0.198  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.071   3.274  -0.421  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.155   2.593  -1.681  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.734   1.243  -1.523  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.792   0.501  -2.761  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.260  -0.917  -2.510  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.127  -0.870  -2.172  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.239   0.447  -3.276  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.319  -0.205  -4.545  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.802   1.864  -3.411  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.191   1.784  -3.767  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.632   2.635  -2.106  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.087   3.983  -2.300  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.479   3.498   2.381  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.811   2.910   2.265  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.578   1.594   1.955  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.551   0.734   1.491  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.159  -0.557   1.132  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.816  -0.964   1.268  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.446  -2.329   0.810  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.737  -3.010   1.445  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.085  -2.855  -0.100  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.150  -0.081   1.768  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.254   1.203   2.095  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.530   2.340   2.642  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.810   2.477   2.057  0.00  0.00           O+0
HETATM   29  H   UNK     0       0.044   6.408   0.495  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.131   6.208   2.323  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.999   3.025  -0.307  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.441   4.567  -0.957  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.533   3.111  -2.423  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.132   0.991  -3.489  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.799  -1.376  -1.675  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.364  -1.550  -3.396  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.319  -1.703  -1.690  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.867  -0.123  -2.580  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.229  -0.038  -4.864  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.314   2.392  -4.240  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.532   2.697  -3.673  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.272   2.199  -1.328  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.895   4.446  -1.459  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.503   4.115   3.290  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.578   1.062   1.372  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.899  -1.244   0.724  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.811  -2.758   2.506  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.605  -4.094   1.374  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.653  -2.722   0.922  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.195  -0.356   1.864  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.656   2.192   3.721  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.664   2.627   1.100  0.00  0.00           H+0
CONECT    1    2   29   30                                                  
CONECT    2   16    3    1                                                  
CONECT    3    2    4   31   32                                             
CONECT    4    3    5                                                       
CONECT    5    6   14    4   33                                             
CONECT    6    7    5                                                       
CONECT    7   10    6    8   34                                             
CONECT    8    9    7   35   36                                             
CONECT    9    8   37                                                       
CONECT   10   12    7   11   38                                             
CONECT   11   10   39                                                       
CONECT   12   10   13   14   40                                             
CONECT   13   12   41                                                       
CONECT   14   15    5   12   42                                             
CONECT   15   14   43                                                       
CONECT   16   27   17    2   44                                             
CONECT   17   16   18                                                       
CONECT   18   26   17   19                                                  
CONECT   19   20   18   45                                                  
CONECT   20   19   21   46                                                  
CONECT   21   20   25   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   47   48   49                                             
CONECT   24   22                                                            
CONECT   25   21   26   50                                                  
CONECT   26   25   18   27                                                  
CONECT   27   26   16   28   51                                             
CONECT   28   27   52                                                       
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    5                                                            
CONECT   34    7                                                            
CONECT   35    8                                                            
CONECT   36    8                                                            
CONECT   37    9                                                            
CONECT   38   10                                                            
CONECT   39   11                                                            
CONECT   40   12                                                            
CONECT   41   13                                                            
CONECT   42   14                                                            
CONECT   43   15                                                            
CONECT   44   16                                                            
CONECT   45   19                                                            
CONECT   46   20                                                            
CONECT   47   23                                                            
CONECT   48   23                                                            
CONECT   49   23                                                            
CONECT   50   25                                                            
CONECT   51   27                                                            
CONECT   52   28                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

RDKit          3D

52 54  0  0  0  0  0  0  0  0999 V2000
   -0.1061    5.7447    1.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2519    4.4151    1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2372    3.8023   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706    3.2740   -0.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550    2.5926   -1.6807 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7338    1.2433   -1.5227 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7917    0.5012   -2.7605 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2598   -0.9166   -2.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1268   -0.8702   -2.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    0.4474   -3.2760 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3191   -0.2052   -4.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8018    1.8638   -3.4106 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1915    1.7842   -3.7666 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323    2.6350   -2.1061 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0874    3.9833   -2.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790    3.4982    2.3809 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8111    2.9103    2.2654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5784    1.5939    1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512    0.7344    1.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593   -0.5565    1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8155   -0.9643    1.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4457   -2.3291    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7372   -3.0099    1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0855   -2.8552   -0.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499   -0.0807    1.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540    1.2034    2.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5295    2.3399    2.6420 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8104    2.4768    2.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0439    6.4084    0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1305    6.2084    2.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985    3.0247   -0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4414    4.5672   -0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332    3.1111   -2.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323    0.9911   -3.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986   -1.3764   -1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637   -1.5500   -3.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189   -1.7027   -1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8673   -0.1232   -2.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294   -0.0378   -4.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3144    2.3919   -4.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5317    2.6974   -3.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2719    2.1993   -1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8953    4.4458   -1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5034    4.1149    3.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5781    1.0619    1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988   -1.2436    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8105   -2.7578    2.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6047   -4.0937    1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528   -2.7223    0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948   -0.3560    1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6560    2.1920    3.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6640    2.6274    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 12 10  1  0
 20 21  2  0
 10  7  1  0
 21 25  1  0
 25 26  2  0
 18 26  1  0
  7  6  1  0
  6  5  1  0
 10 11  1  0
 12 13  1  0
 26 27  1  0
 27 16  1  0
 16 17  1  0
 17 18  1  0
 14 15  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  8  9  1  0
 16  2  1  0
  5 14  1  0
  2  3  1  0
  3  4  1  0
 18 19  2  0
  2  1  2  3
 14 12  1  0
 27 28  1  0
  7  8  1  0
  5  4  1  0
  5 33  1  6
 10 38  1  1
 11 39  1  0
 12 40  1  6
 13 41  1  0
 14 42  1  1
 15 43  1  0
  8 35  1  0
  8 36  1  0
  7 34  1  6
  9 37  1  0
 19 45  1  0
 20 46  1  0
 25 50  1  0
 27 51  1  1
 16 44  1  1
 23 47  1  0
 23 48  1  0
 23 49  1  0
  3 31  1  0
  3 32  1  0
  1 29  1  0
  1 30  1  0
 28 52  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₄O₉

Average Mass

396.3920 Da

Monoisotopic Mass

396.14203 Da

IUPAC Name

1-[(2R,3R)-3-hydroxy-2-(3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethan-1-one

Traditional Name

1-[(2R,3R)-3-hydroxy-2-(3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])C(=C([H])[H])[C@@]2([H])OC3=C([H])C([H])=C(C([H])=C3[C@@]2([H])O[H])C(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C19H24O9/c1-8(7-26-19-17(25)16(24)15(23)13(6-20)28-19)18-14(22)11-5-10(9(2)21)3-4-12(11)27-18/h3-5,13-20,22-25H,1,6-7H2,2H3/t13-,14-,15-,16+,17-,18-,19-/m1/s1

InChI Key

HUIKZEJYJIMIBW-UDVZFCQKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Gnaphalium polycaulon	JEOL database	Sahakitpichan, P., et al, Chem. Pharm. Bull. 59, 1160 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
O-glycosyl compound
Acetophenone
Coumaran
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Benzenoid
Monosaccharide
Oxane
Ketone
Secondary alcohol
Acetal
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxide
Alcohol
Hydrocarbon derivative
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.84	ALOGPS
logP	-1.5	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	12.15	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	94.74 m³·mol⁻¹	ChemAxon
Polarizability	38.63 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

68745185

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sahakitpichan, P., et al. (2011). Sahakitpichan, P., et al, Chem. Pharm. Bull. 59, 1160 (2011). Chem. Pharm. Bull..

Showing NP-Card for gnaphaliol 9-O-beta-D-glucopyranoside (NP0040701)

MOL for NP0040701 (gnaphaliol 9-O-beta-D-glucopyranoside)

3D MOL for NP0040701 (gnaphaliol 9-O-beta-D-glucopyranoside)

3D SDF for NP0040701 (gnaphaliol 9-O-beta-D-glucopyranoside)

3D-SDF for NP0040701 (gnaphaliol 9-O-beta-D-glucopyranoside)

PDB for NP0040701 (gnaphaliol 9-O-beta-D-glucopyranoside)

3D PDB for NP0040701 (gnaphaliol 9-O-beta-D-glucopyranoside)

SMILES for NP0040701 (gnaphaliol 9-O-beta-D-glucopyranoside)

INCHI for NP0040701 (gnaphaliol 9-O-beta-D-glucopyranoside)

Structure for NP0040701 (gnaphaliol 9-O-beta-D-glucopyranoside)

3D Structure for NP0040701 (gnaphaliol 9-O-beta-D-glucopyranoside)