NP-MRD: Showing NP-Card for Tomentin 6-galactoside (NP0053697)

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Record Information

Version

2.0

Created at

2022-04-28 00:16:51 UTC

Updated at

2022-04-28 00:16:51 UTC

NP-MRD ID

NP0053697

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tomentin 6-galactoside

Description

Tomentin 6-galactoside belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Thus, tomentin 6-galactoside is considered to be a flavonoid. Tomentin 6-galactoside is found in Neurolaena oaxacana. Based on a literature review very few articles have been published on Tomentin 6-galactoside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282202162D          

 36 39  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
  3 22  1  0  0  0  0
  2 23  1  0  0  0  0
 24 23  1  6  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 26 33  1  6  0  0  0
 25 34  1  1  0  0  0
  1 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END

     RDKit          3D

 60 63  0  0  0  0  0  0  0  0999 V2000
   -0.9336    1.4484    3.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961    0.6264    2.3882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501    0.1149    1.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5613   -0.1113    0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274    0.1529    0.4612 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7089   -0.3098   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0978    0.0717   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613   -0.0878   -1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4022    0.2615   -1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7540    0.7886    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0519    1.1437    0.4445 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7732    0.9603    1.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1352    1.4920    2.3717 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4772    0.6088    0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597   -1.1137   -1.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0545   -1.6640   -2.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5994   -2.9846   -2.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8795   -1.4032   -1.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4558   -2.1364   -2.3838 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0153   -0.9101   -0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3392   -1.1894   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860   -2.0035   -1.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2124   -0.7009    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5732   -0.9740    0.4308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4562   -0.1181   -0.2592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2074    0.5225    0.7402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1244    1.4112    0.1842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9480    1.9702    1.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1170    2.6394    2.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0687    0.7145   -0.7708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3790    1.0265   -0.4739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7822   -0.7618   -0.6863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8661   -1.2348    0.6235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3288   -0.9475   -1.1549 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2815   -0.4356   -2.4502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3972    2.2766    2.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701    0.9006    4.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800    1.9092    3.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530    1.0288    2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8145   -0.4701   -2.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1215    0.1082   -1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3809    1.5369    1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4510    1.6291    3.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7373    0.7575    1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6628   -2.8498   -1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0860   -3.4548   -1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5413   -3.5910   -3.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532   -2.2372   -1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480    0.6272   -0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6327    2.2449   -0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6820    2.7333    0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4282    1.1333    1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7730    2.0089    2.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8816    1.0072   -1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5404    1.9596   -0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4099   -1.2985   -1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0743   -2.0268   -1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9011   -0.9728   -3.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  3 24  2  0
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 22 21  2  0
 21 19  1  0
 19 20  2  0
 19 16  1  0
 16 17  1  0
 17 18  1  0
 16  7  2  0
  7  6  1  0
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  5  4  2  0
  7  8  1  0
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  9 10  1  0
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 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
  4  3  1  0
 15  8  1  0
 35 26  1  0
  5 21  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 26 50  1  6
 28 51  1  6
 29 52  1  0
 29 53  1  0
 30 54  1  0
 31 55  1  6
 32 56  1  0
 33 57  1  6
 34 58  1  0
 35 59  1  6
 36 60  1  0
 23 49  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
  4 40  1  0
  9 41  1  0
 10 42  1  0
 12 43  1  0
 14 44  1  0
 15 45  1  0
M  END


  Mrv1652304282202162D          

 36 39  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
  3 22  1  0  0  0  0
  2 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  6  0  0  0
 30 31  1  0  0  0  0
 27 32  1  6  0  0  0
 26 33  1  6  0  0  0
 25 34  1  1  0  0  0
  1 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0053697

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(O)=C2C(=O)C(OC)=C(OC2=C1)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O13/c1-32-12-6-11-14(16(28)21(12)36-23-19(31)18(30)15(27)13(7-24)35-23)17(29)22(33-2)20(34-11)8-3-4-9(25)10(26)5-8/h3-6,13,15,18-19,23-28,30-31H,7H2,1-2H3/t13-,15+,18+,19-,23+/m1/s1

> <INCHI_KEY>
QSJCBTMNXPAKKC-LTGKLFRMSA-N

> <FORMULA>
C23H24O13

> <MOLECULAR_WEIGHT>
508.432

> <EXACT_MASS>
508.121690833

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
48.887576795328165

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
-0.15661250566666707

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.604219248513335

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.54995327836841

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923662130344

> <JCHEM_POLAR_SURFACE_AREA>
204.82999999999998

> <JCHEM_REFRACTIVITY>
120.22099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
CONECT    1    2    6   35                                                  
CONECT    2    1    3   23                                                  
CONECT    3    2    4   22                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9    4   11                                                  
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12                                                            
CONECT   14    8   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   14                                                       
CONECT   20   18                                                            
CONECT   21   17                                                            
CONECT   22    3                                                            
CONECT   23    2   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26   34                                                  
CONECT   26   25   27   33                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   24                                                       
CONECT   30   28   31                                                       
CONECT   31   30                                                            
CONECT   32   27                                                            
CONECT   33   26                                                            
CONECT   34   25                                                            
CONECT   35    1   36                                                       
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₄O₁₃

Average Mass

508.4320 Da

Monoisotopic Mass

508.12169 Da

IUPAC Name

2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(O)=C2C(=O)C(OC)=C(OC2=C1)C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C23H24O13/c1-32-12-6-11-14(16(28)21(12)36-23-19(31)18(30)15(27)13(7-24)35-23)17(29)22(33-2)20(34-11)8-3-4-9(25)10(26)5-8/h3-6,13,15,18-19,23-28,30-31H,7H2,1-2H3/t13-,15+,18+,19-,23+/m1/s1

InChI Key

QSJCBTMNXPAKKC-LTGKLFRMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Neurolaena oaxacana	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid-6-o-glycoside
Flavonoid o-glycoside
3-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
3-methoxychromone
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Anisole
Catechol
Pyranone
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Oxane
Pyran
Monosaccharide
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Ether
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	0.72	ALOGPS
logP	-0.16	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	7.55	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	204.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	120.22 m³·mol⁻¹	ChemAxon
Polarizability	48.89 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

C00005657

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

162855828

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Tomentin 6-galactoside (NP0053697)

MOL for NP0053697 (Tomentin 6-galactoside)

3D MOL for NP0053697 (Tomentin 6-galactoside)

3D SDF for NP0053697 (Tomentin 6-galactoside)

3D-SDF for NP0053697 (Tomentin 6-galactoside)

PDB for NP0053697 (Tomentin 6-galactoside)

3D PDB for NP0053697 (Tomentin 6-galactoside)

SMILES for NP0053697 (Tomentin 6-galactoside)

INCHI for NP0053697 (Tomentin 6-galactoside)

Structure for NP0053697 (Tomentin 6-galactoside)

3D Structure for NP0053697 (Tomentin 6-galactoside)