NP-MRD: Showing NP-Card for Tectoridin (NP0043991)

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Record Information

Version

2.0

Created at

2021-06-22 17:44:20 UTC

Updated at

2021-06-22 17:44:20 UTC

NP-MRD ID

NP0043991

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tectoridin

Description

Tectoridin, also known as shekanin, belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Tectoridin is found in Balameanda chinensis, Belamcanda chinensis , Iris leptophylla, Iris milesii, Maackia amurensis, Polygonatum odoratum, Psammosilene tunicoides, Pueraria montana, Pueraria thunbergiana and Sophora japonica . Tectoridin was first documented in 2014 (PMID: 24252334). Based on a literature review a small amount of articles have been published on tectoridin (PMID: 25920391) (PMID: 34196922) (PMID: 33779496) (PMID: 33683556).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652306222119442D          

 33 36  0  0  1  0            999 V2000
   -1.4289    0.8250    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
   -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
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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 O   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    1.2375    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
   -0.7145   -2.8875    0.0000 C   0  0  1  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
   -1.4289   -4.1250    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
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -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
    0.0000   -4.1250    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  2  1  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
  4 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 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
 23 28  1  0  0  0  0
 27 29  1  1  0  0  0
 29 30  1  0  0  0  0
 26 31  1  6  0  0  0
 25 32  1  1  0  0  0
 24 33  1  6  0  0  0
M  END

NP0043991
     RDKit          3D

 55 58  0  0  0  0  0  0  0  0999 V2000
   -1.0882   -2.3770   -2.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8548   -2.2805   -0.6939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812   -1.1587   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285   -0.0515    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1517    0.1169    0.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2713   -0.6265    0.0835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9521   -0.1865   -1.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9129    0.7492   -0.8573 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2952    2.1302   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2600    3.1232   -0.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8470    0.5597    0.3003 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1727    0.7185   -0.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5580   -0.8337    0.8641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4302   -1.1544    1.8921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212   -0.7316    1.3341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8483   -1.8885    2.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182    0.9767    0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835    0.8756    0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1763    1.8342    1.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4826    1.7376    1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1591    0.6437    0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6151    0.5547    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2746    0.0853   -0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624   -0.0037   -0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4250    0.3769    0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8221    0.2873    0.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7709    0.8473    1.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3880    0.9312    1.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753   -0.3989    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761   -1.4483   -0.2667 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9873   -0.2523    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.2816   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322   -2.4292   -0.7225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1558   -2.2517   -2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7117   -3.3751   -2.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5027   -1.6193   -2.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9906   -1.6741   -0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5446    0.7607   -1.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7558    2.3669   -1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5558    2.1734    0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4364    3.5962   -1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5798    1.2661    1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7188    0.6031    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5948   -1.5277    0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2663   -1.4885    1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9780    0.1435    2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3609   -2.6686    1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4393    1.8784    1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0875    2.5681    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7535   -0.2328   -1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1966   -0.3738   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3274    1.1160    0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3593    1.1545    2.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9371    1.3071    2.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469   -3.1677   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 21 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 32  3  1  0
 15  6  1  0
 31 18  1  0
 28 22  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  6 37  1  6
  8 38  1  6
  9 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  1
 12 43  1  0
 13 44  1  6
 14 45  1  0
 15 46  1  1
 16 47  1  0
 17 48  1  0
 20 49  1  0
 23 50  1  0
 24 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
 33 55  1  0
M  END

  Mrv1652306222119442D          

 33 36  0  0  1  0            999 V2000
   -1.4289    0.8250    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
   -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
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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 O   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    1.2375    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
   -0.7145   -2.8875    0.0000 C   0  0  1  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
   -1.4289   -4.1250    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
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -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
    0.0000   -4.1250    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  2  1  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
  4 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 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
 23 28  1  0  0  0  0
 27 29  1  1  0  0  0
 29 30  1  0  0  0  0
 26 31  1  6  0  0  0
 25 32  1  1  0  0  0
 24 33  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0043991

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC=C(C(=O)C2=C1O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O11/c1-30-21-13(32-22-20(29)19(28)17(26)14(7-23)33-22)6-12-15(18(21)27)16(25)11(8-31-12)9-2-4-10(24)5-3-9/h2-6,8,14,17,19-20,22-24,26-29H,7H2,1H3/t14-,17-,19+,20-,22-/m1/s1

> <INCHI_KEY>
CNOURESJATUGPN-UDEBZQQRSA-N

> <FORMULA>
C22H22O11

> <MOLECULAR_WEIGHT>
462.4035

> <EXACT_MASS>
462.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
45.18590979551051

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
0.6511330306666674

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.996739738310891

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.824475896885988

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092354981798

> <JCHEM_POLAR_SURFACE_AREA>
175.37

> <JCHEM_REFRACTIVITY>
110.29050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tectoridin

> <JCHEM_VEBER_RULE>
0

$$$$

NP0043991
     RDKit          3D

 55 58  0  0  0  0  0  0  0  0999 V2000
   -1.0882   -2.3770   -2.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8548   -2.2805   -0.6939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812   -1.1587   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285   -0.0515    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1517    0.1169    0.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2713   -0.6265    0.0835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9521   -0.1865   -1.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9129    0.7492   -0.8573 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2952    2.1302   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2600    3.1232   -0.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8470    0.5597    0.3003 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1727    0.7185   -0.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5580   -0.8337    0.8641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4302   -1.1544    1.8921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212   -0.7316    1.3341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8483   -1.8885    2.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182    0.9767    0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835    0.8756    0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1763    1.8342    1.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4826    1.7376    1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1591    0.6437    0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6151    0.5547    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2746    0.0853   -0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624   -0.0037   -0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4250    0.3769    0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8221    0.2873    0.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7709    0.8473    1.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3880    0.9312    1.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753   -0.3989    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761   -1.4483   -0.2667 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9873   -0.2523    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.2816   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322   -2.4292   -0.7225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1558   -2.2517   -2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7117   -3.3751   -2.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5027   -1.6193   -2.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9906   -1.6741   -0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5446    0.7607   -1.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7558    2.3669   -1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5558    2.1734    0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4364    3.5962   -1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5798    1.2661    1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7188    0.6031    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5948   -1.5277    0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2663   -1.4885    1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9780    0.1435    2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3609   -2.6686    1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4393    1.8784    1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0875    2.5681    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7535   -0.2328   -1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1966   -0.3738   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3274    1.1160    0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3593    1.1545    2.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9371    1.3071    2.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469   -3.1677   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 21 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 32  3  1  0
 15  6  1  0
 31 18  1  0
 28 22  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  6 37  1  6
  8 38  1  6
  9 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  1
 12 43  1  0
 13 44  1  6
 14 45  1  0
 15 46  1  1
 16 47  1  0
 17 48  1  0
 20 49  1  0
 23 50  1  0
 24 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
 33 55  1  0
M  END

HEADER    PROTEIN                                 22-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334  -0.770   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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   22                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    6                                                       
CONECT   15   12   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18                                                            
CONECT   22    4   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25   33                                                  
CONECT   25   24   26   32                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   23                                                       
CONECT   29   27   30                                                       
CONECT   30   29                                                            
CONECT   31   26                                                            
CONECT   32   25                                                            
CONECT   33   24                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    NP0043991
HETATM    1  C1  UNL     1      -1.088  -2.377  -2.100  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.855  -2.281  -0.694  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.181  -1.159  -0.183  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.828  -0.052   0.300  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.152   0.117   0.362  1.00  0.00           O  
HETATM    6  C4  UNL     1      -3.271  -0.626   0.083  1.00  0.00           C  
HETATM    7  O3  UNL     1      -3.952  -0.186  -1.016  1.00  0.00           O  
HETATM    8  C5  UNL     1      -4.913   0.749  -0.857  1.00  0.00           C  
HETATM    9  C6  UNL     1      -4.295   2.130  -0.748  1.00  0.00           C  
HETATM   10  O4  UNL     1      -5.260   3.123  -0.583  1.00  0.00           O  
HETATM   11  C7  UNL     1      -5.847   0.560   0.300  1.00  0.00           C  
HETATM   12  O5  UNL     1      -7.173   0.718  -0.031  1.00  0.00           O  
HETATM   13  C8  UNL     1      -5.558  -0.834   0.864  1.00  0.00           C  
HETATM   14  O6  UNL     1      -6.430  -1.154   1.892  1.00  0.00           O  
HETATM   15  C9  UNL     1      -4.121  -0.732   1.334  1.00  0.00           C  
HETATM   16  O7  UNL     1      -3.848  -1.889   2.061  1.00  0.00           O  
HETATM   17  C10 UNL     1       0.018   0.977   0.764  1.00  0.00           C  
HETATM   18  C11 UNL     1       1.383   0.876   0.733  1.00  0.00           C  
HETATM   19  O8  UNL     1       2.176   1.834   1.165  1.00  0.00           O  
HETATM   20  C12 UNL     1       3.483   1.738   1.137  1.00  0.00           C  
HETATM   21  C13 UNL     1       4.159   0.644   0.661  1.00  0.00           C  
HETATM   22  C14 UNL     1       5.615   0.555   0.637  1.00  0.00           C  
HETATM   23  C15 UNL     1       6.275   0.085  -0.480  1.00  0.00           C  
HETATM   24  C16 UNL     1       7.662  -0.004  -0.513  1.00  0.00           C  
HETATM   25  C17 UNL     1       8.425   0.377   0.575  1.00  0.00           C  
HETATM   26  O9  UNL     1       9.822   0.287   0.542  1.00  0.00           O  
HETATM   27  C18 UNL     1       7.771   0.847   1.695  1.00  0.00           C  
HETATM   28  C19 UNL     1       6.388   0.931   1.716  1.00  0.00           C  
HETATM   29  C20 UNL     1       3.375  -0.399   0.192  1.00  0.00           C  
HETATM   30  O10 UNL     1       3.876  -1.448  -0.267  1.00  0.00           O  
HETATM   31  C21 UNL     1       1.987  -0.252   0.241  1.00  0.00           C  
HETATM   32  C22 UNL     1       1.208  -1.282  -0.222  1.00  0.00           C  
HETATM   33  O11 UNL     1       1.832  -2.429  -0.722  1.00  0.00           O  
HETATM   34  H1  UNL     1      -2.156  -2.252  -2.289  1.00  0.00           H  
HETATM   35  H2  UNL     1      -0.712  -3.375  -2.422  1.00  0.00           H  
HETATM   36  H3  UNL     1      -0.503  -1.619  -2.661  1.00  0.00           H  
HETATM   37  H4  UNL     1      -2.991  -1.674  -0.132  1.00  0.00           H  
HETATM   38  H5  UNL     1      -5.545   0.761  -1.778  1.00  0.00           H  
HETATM   39  H6  UNL     1      -3.756   2.367  -1.702  1.00  0.00           H  
HETATM   40  H7  UNL     1      -3.556   2.173   0.063  1.00  0.00           H  
HETATM   41  H8  UNL     1      -5.436   3.596  -1.447  1.00  0.00           H  
HETATM   42  H9  UNL     1      -5.580   1.266   1.117  1.00  0.00           H  
HETATM   43  H10 UNL     1      -7.719   0.603   0.768  1.00  0.00           H  
HETATM   44  H11 UNL     1      -5.595  -1.528   0.012  1.00  0.00           H  
HETATM   45  H12 UNL     1      -7.266  -1.489   1.450  1.00  0.00           H  
HETATM   46  H13 UNL     1      -3.978   0.144   2.005  1.00  0.00           H  
HETATM   47  H14 UNL     1      -4.361  -2.669   1.679  1.00  0.00           H  
HETATM   48  H15 UNL     1      -0.439   1.878   1.157  1.00  0.00           H  
HETATM   49  H16 UNL     1       4.087   2.568   1.510  1.00  0.00           H  
HETATM   50  H17 UNL     1       5.754  -0.233  -1.373  1.00  0.00           H  
HETATM   51  H18 UNL     1       8.197  -0.374  -1.392  1.00  0.00           H  
HETATM   52  H19 UNL     1      10.327   1.116   0.198  1.00  0.00           H  
HETATM   53  H20 UNL     1       8.359   1.154   2.570  1.00  0.00           H  
HETATM   54  H21 UNL     1       5.937   1.307   2.621  1.00  0.00           H  
HETATM   55  H22 UNL     1       1.247  -3.168  -1.055  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3
CONECT    3    4    4   32
CONECT    4    5   17
CONECT    5    6
CONECT    6    7   15   37
CONECT    7    8
CONECT    8    9   11   38
CONECT    9   10   39   40
CONECT   10   41
CONECT   11   12   13   42
CONECT   12   43
CONECT   13   14   15   44
CONECT   14   45
CONECT   15   16   46
CONECT   16   47
CONECT   17   18   18   48
CONECT   18   19   31
CONECT   19   20
CONECT   20   21   21   49
CONECT   21   22   29
CONECT   22   23   23   28
CONECT   23   24   50
CONECT   24   25   25   51
CONECT   25   26   27
CONECT   26   52
CONECT   27   28   28   53
CONECT   28   54
CONECT   29   30   30   31
CONECT   31   32   32
CONECT   32   33
CONECT   33   55
END

NP0043991
     RDKit          3D

55 58  0  0  0  0  0  0  0  0999 V2000
   -1.0882   -2.3770   -2.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8548   -2.2805   -0.6939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812   -1.1587   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285   -0.0515    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1517    0.1169    0.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2713   -0.6265    0.0835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9521   -0.1865   -1.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9129    0.7492   -0.8573 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2952    2.1302   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2600    3.1232   -0.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8470    0.5597    0.3003 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1727    0.7185   -0.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5580   -0.8337    0.8641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4302   -1.1544    1.8921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212   -0.7316    1.3341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8483   -1.8885    2.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182    0.9767    0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835    0.8756    0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1763    1.8342    1.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4826    1.7376    1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1591    0.6437    0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6151    0.5547    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2746    0.0853   -0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624   -0.0037   -0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4250    0.3769    0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8221    0.2873    0.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7709    0.8473    1.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3880    0.9312    1.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753   -0.3989    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761   -1.4483   -0.2667 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9873   -0.2523    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.2816   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322   -2.4292   -0.7225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1558   -2.2517   -2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7117   -3.3751   -2.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5027   -1.6193   -2.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9906   -1.6741   -0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5446    0.7607   -1.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7558    2.3669   -1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5558    2.1734    0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4364    3.5962   -1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5798    1.2661    1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7188    0.6031    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5948   -1.5277    0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2663   -1.4885    1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9780    0.1435    2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3609   -2.6686    1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4393    1.8784    1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0875    2.5681    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7535   -0.2328   -1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1966   -0.3738   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3274    1.1160    0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3593    1.1545    2.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9371    1.3071    2.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469   -3.1677   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 21 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 32  3  1  0
 15  6  1  0
 31 18  1  0
 28 22  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  6 37  1  6
  8 38  1  6
  9 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  1
 12 43  1  0
 13 44  1  6
 14 45  1  0
 15 46  1  1
 16 47  1  0
 17 48  1  0
 20 49  1  0
 23 50  1  0
 24 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
 33 55  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
Shekanin	ChEBI
Tectorigenin 7-glucoside	MeSH

Chemical Formula

C₂₂H₂₂O₁₁

Average Mass

462.4035 Da

Monoisotopic Mass

462.11621 Da

IUPAC Name

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

Traditional Name

tectoridin

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=C2OC=C(C(=O)C2=C1O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C22H22O11/c1-30-21-13(32-22-20(29)19(28)17(26)14(7-23)33-22)6-12-15(18(21)27)16(25)11(8-31-12)9-2-4-10(24)5-3-9/h2-6,8,14,17,19-20,22-24,26-29H,7H2,1H3/t14-,17-,19+,20-,22-/m1/s1

InChI Key

CNOURESJATUGPN-UDEBZQQRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, dmso, 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
Balameanda chinensis	-	KNApSAcK
Baptisia spp.	KNApSAcK Database	22123792
Belamcanda chinensis	KNApSAcK Database	22123792
Dalbergia riparia	KNApSAcK Database	22123792
Dalbergia spp.	KNApSAcK Database	22123792
Dalbergia volubilis	KNApSAcK Database	22123792
Iris carthaliniae	KNApSAcK Database	22123792
Iris crocea	KNApSAcK Database	22123792
Iris dichotoma	KNApSAcK Database	22123792
Iris domestica	Plant	KNApSAcK
Iris japonica	KNApSAcK Database	22123792
Iris leptophylla	LOTUS Database	35616633
Iris milesii	LOTUS Database	35616633
Iris spuria	KNApSAcK Database	22123792
Iris tectorum	KNApSAcK Database	22123792
Maackia amurensis	LOTUS Database	35616633
Polygonatum odoratum	LOTUS Database	35616633
Psammosilene tunicoides	LOTUS Database	35616633
Pueraria montana	LOTUS Database	35616633
Pueraria thunbergiana	Linigton's dataset	Hee-Juhn Park, Jong-Hee Park, Jeon-Ok Moon, Kyung-Tae Lee, Won-Tae Jung, Sei-Ryang Oh, Hyeong-Kyu...
Sophora japonica	KNApSAcK Database	22123792
Styphnolobium japonicum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavonoid O-glycosides

Direct Parent

Isoflavonoid O-glycosides

Alternative Parents

Substituents

Isoflavonoid o-glycoside
Isoflavonoid-7-o-glycoside
Hydroxyisoflavonoid
Isoflavone
Phenolic glycoside
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Anisole
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Benzenoid
Pyran
Oxane
Monocyclic benzene moiety
Monosaccharide
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Oxacycle
Polyol
Ether
Acetal
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Primary alcohol
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

beta-D-glucoside (CHEBI:9428 )
monosaccharide derivative (CHEBI:9428 )
hydroxyisoflavone (CHEBI:9428 )
methoxyisoflavone (CHEBI:9428 )
glycosyloxyisoflavone (CHEBI:9428 )
isoflavones (C10533 )
Isoflavonoids (C10533 )

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	0.62	ALOGPS
logP	0.65	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	7.82	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	110.29 m³·mol⁻¹	ChemAxon
Polarizability	45.19 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tectoridin

METLIN ID

Not Available

PubChem Compound

5281810

PDB ID

Not Available

ChEBI ID

9428

Good Scents ID

Not Available

References

General References

Shim M, Bae JY, Lee YJ, Ahn MJ: Tectoridin from Maackia amurensis modulates both estrogen and thyroid receptors. Phytomedicine. 2014 Apr 15;21(5):602-6. doi: 10.1016/j.phymed.2013.10.022. Epub 2013 Nov 16. [PubMed:24252334 ]
Li Y, Wang Q, He J, Yan J, Li H: Fluorescence spectroscopy and docking study in two flavonoids, isolated tectoridin and its aglycone tectorigenin, interacting with human serum albumin: a comparison study. Luminescence. 2016 Feb;31(1):38-46. doi: 10.1002/bio.2918. Epub 2015 Apr 28. [PubMed:25920391 ]
Huang J, Li J, Yue J, Huang Z, Zhang L, Yao W, Guan R, Wu J, Liang J, Duan L, Ji A: Functional Characterization of a Novel Glycosyltransferase (UGT73CD1) from Iris tectorum Maxim. for the Substrate promiscuity. Mol Biotechnol. 2021 Jul 1. pii: 10.1007/s12033-021-00364-1. doi: 10.1007/s12033-021-00364-1. [PubMed:34196922 ]
Liu J, Xia TR: Identification of the metabolites produced following Iris tectorum Maxim oral administration and a network pharmacology-based analysis of their potential pharmacological properties. Xenobiotica. 2021 Jun;51(6):680-688. doi: 10.1080/00498254.2021.1907473. Epub 2021 Apr 7. [PubMed:33779496 ]
Xiong L, Guo W, Yang Y, Gao D, Wang J, Qu Y, Zhang Y: Tectoridin inhibits the progression of colon cancer through downregulating PKC/p38 MAPK pathway. Mol Cell Biochem. 2021 Jul;476(7):2729-2738. doi: 10.1007/s11010-021-04081-w. Epub 2021 Mar 8. [PubMed:33683556 ]
Hee-Juhn Park, Jong-Hee Park, Jeon-Ok Moon, Kyung-Tae Lee, Won-Tae Jung, Sei-Ryang Oh, Hyeong-Kyu Lee (1999). Hee-Juhn Park, Jong-Hee Park, Jeon-Ok Moon, Kyung-Tae Lee, Won-Tae Jung, Sei-Ryang Oh, Hyeong-Kyu Lee. Isoflavone glycosides from the flowers of Puerariathunbergiana. Phytochemistry Volume 51, Issue 1, 10 May 1999, Pages 147-151 DOI: 10.1016/S0031-9422(98)00729-8. Phytochemistry.

Showing NP-Card for Tectoridin (NP0043991)

MOL for NP0043991 (Tectoridin)

3D MOL for NP0043991 (Tectoridin)

3D SDF for NP0043991 (Tectoridin)

3D-SDF for NP0043991 (Tectoridin)

PDB for NP0043991 (Tectoridin)

3D PDB for NP0043991 (Tectoridin)

SMILES for NP0043991 (Tectoridin)

INCHI for NP0043991 (Tectoridin)

Structure for NP0043991 (Tectoridin)

3D Structure for NP0043991 (Tectoridin)