NP-MRD: Showing NP-Card for 6-Ethoxygeniposide (NP0137753)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-05-31 16:32:04 UTC

Updated at

2022-05-31 16:32:04 UTC

NP-MRD ID

NP0137753

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-Ethoxygeniposide

Description

6-Ethoxygeniposide belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton. 6-Ethoxygeniposide is found in Oldenlandia herbacea. Based on a literature review very few articles have been published on 6-Ethoxygeniposide.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305312218322D          

 39 41  0  0  1  0            999 V2000
    0.4399    0.5529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -2.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3556   -0.6979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0263   -0.7704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6411   -1.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3556   -3.1729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -2.7604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2135   -3.1729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -3.5854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4990   -4.4104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -3.9979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0701   -4.4104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7845   -3.1729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  1  0  0  0
 20 19  1  6  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  6  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  1  0  0  0
 27 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  6  0  0  0
 30 33  1  0  0  0  0
 20 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  6  0  0  0
 14 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END

     RDKit          3D

 58 60  0  0  0  0  0  0  0  0999 V2000
   -4.7895    1.2262    2.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7112    0.2159    2.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4444    0.3256    1.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5096   -0.4945    0.7907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9382   -1.4799   -0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8234   -1.9377   -0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7976   -2.9627   -1.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869   -3.3517   -2.2204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6398   -1.2710   -0.1699 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5117   -1.1401   -1.1034 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5515   -0.5134   -0.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907   -1.2859   -0.3020 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9018   -1.5981    1.0078 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5441   -0.6693    1.7879 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4941    0.3367    2.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285    1.2953    3.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6941    0.0369    1.1499 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8236   -0.7666    1.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3601    0.5181   -0.2276 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4590    1.5521   -0.2008 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8808   -0.6861   -1.0092 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9175   -1.6231   -0.9967 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1233   -0.4536   -2.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934    0.5886   -2.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618    0.8842   -1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3724    2.0329   -1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0717    2.4403   -0.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5436    2.7881   -2.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4149    3.8977   -2.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2703    0.0865    0.1788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4768    1.3823    2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3695    2.2288    3.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4068    0.9236    3.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9407   -0.7984    2.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7912    0.5372    3.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1283   -1.1297    1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9316   -1.7800   -0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3157   -2.5783   -2.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1680   -3.8150   -1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1559   -3.5421   -3.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3232   -1.7256    0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125   -2.1621   -1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276   -2.2660   -0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9545   -1.1363    2.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9723    0.7879    1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -0.2546    2.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059    2.1217    2.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9974    0.9271    1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4098   -0.4139    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2869    0.8810   -0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    2.0374   -1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6742   -0.4622   -2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7317   -2.3099   -0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9912    1.2382   -3.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3623    3.6553   -2.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8995    4.6398   -3.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5434    4.4089   -1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6365    0.6132    0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 30  1  0
 30 25  1  0
 25 24  2  0
 24 23  1  0
 23 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 30  4  1  0
 21 12  1  0
 10  9  1  0
  4 36  1  1
  2 34  1  0
  2 35  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  1
 30 58  1  1
 24 54  1  0
 10 42  1  6
 12 43  1  6
 14 44  1  1
 15 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  1
 18 49  1  0
 19 50  1  6
 20 51  1  0
 21 52  1  6
 22 53  1  0
 29 55  1  0
 29 56  1  0
 29 57  1  0
M  END


  Mrv1652305312218322D          

 39 41  0  0  1  0            999 V2000
    0.4399    0.5529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -2.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3556   -0.6979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0263   -0.7704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6411   -1.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3556   -3.1729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -2.7604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2135   -3.1729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -3.5854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4990   -4.4104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -3.9979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0701   -4.4104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7845   -3.1729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  1  0  0  0
 20 19  1  6  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  6  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  1  0  0  0
 27 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  6  0  0  0
 30 33  1  0  0  0  0
 20 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  6  0  0  0
 14 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137753

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(OCC)C=C(CO)[C@]2([H])[C@@]1([H])C(=CO[C@@]2([H])O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O11/c1-3-27-10-4-8(5-20)12-13(10)9(17(25)26-2)7-28-18(12)30-19-16(24)15(23)14(22)11(6-21)29-19/h4,7,10-16,18-24H,3,5-6H2,1-2H3/t10-,11+,12+,13-,14+,15-,16+,18-,19-/m0/s1

> <INCHI_KEY>
WGNXATPUZSSFNF-HOZAMIDDSA-N

> <FORMULA>
C19H28O11

> <MOLECULAR_WEIGHT>
432.422

> <EXACT_MASS>
432.163161722

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
42.70747438008152

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,4aS,5S,7aS)-5-ethoxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate

> <JCHEM_LOGP>
-2.367654184

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.194189466672796

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.206498879400753

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7415083863568572

> <JCHEM_POLAR_SURFACE_AREA>
164.37

> <JCHEM_REFRACTIVITY>
99.44490000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,4aS,5S,7aS)-5-ethoxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  H   UNK     0       0.821   1.032   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.744   1.408   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.287   2.552   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.189   4.017   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.287  -5.158   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       2.530  -1.303   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0      -0.049  -1.438   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.864  -2.073   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0       1.197  -3.613   0.000  0.00  0.00           H+0
HETATM   19  O   UNK     0       2.530  -4.383   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.864  -5.153   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0       2.530  -5.923   0.000  0.00  0.00           H+0
HETATM   22  O   UNK     0       5.198  -4.383   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.531  -5.153   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0       7.865  -5.923   0.000  0.00  0.00           H+0
HETATM   25  C   UNK     0       7.865  -4.383   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.865  -2.843   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.531  -6.693   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0       6.531  -8.233   0.000  0.00  0.00           H+0
HETATM   29  O   UNK     0       7.865  -7.463   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.198  -7.463   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0       3.864  -8.233   0.000  0.00  0.00           H+0
HETATM   32  O   UNK     0       5.198  -9.003   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.864  -6.693   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0       5.198  -5.923   0.000  0.00  0.00           H+0
HETATM   35  O   UNK     0       2.530  -7.463   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.530   1.777   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.197   2.547   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       3.864   2.547   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.198   1.777   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6   12                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    2    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   12   17                                             
CONECT   11   10                                                            
CONECT   12   10    2   13   14                                             
CONECT   13   12                                                            
CONECT   14   12   15   36                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   10   18   19                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22   33                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25   27                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27   23   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   20   34   35                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   14   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₈O₁₁

Average Mass

432.4220 Da

Monoisotopic Mass

432.16316 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

1264496-61-8

SMILES

[H][C@]1(OCC)C=C(CO)[C@]2([H])[C@@]1([H])C(=CO[C@@]2([H])O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C(=O)OC

InChI Identifier

InChI=1S/C19H28O11/c1-3-27-10-4-8(5-20)12-13(10)9(17(25)26-2)7-28-18(12)30-19-16(24)15(23)14(22)11(6-21)29-19/h4,7,10-16,18-24H,3,5-6H2,1-2H3/t10-,11+,12+,13-,14+,15-,16+,18-,19-/m0/s1

InChI Key

WGNXATPUZSSFNF-HOZAMIDDSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Oldenlandia herbacea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Iridoid O-glycosides

Alternative Parents

Substituents

Iridoid o-glycoside
Hexose monosaccharide
Glycosyl compound
Iridoid-skeleton
O-glycosyl compound
Bicyclic monoterpenoid
Monoterpenoid
Monosaccharide
Oxane
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Dialkyl ether
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Carbonyl group
Organooxygen compound
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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

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

33823625

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102262674

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 6-Ethoxygeniposide (NP0137753)

MOL for NP0137753 (6-Ethoxygeniposide)

3D MOL for NP0137753 (6-Ethoxygeniposide)

3D SDF for NP0137753 (6-Ethoxygeniposide)

3D-SDF for NP0137753 (6-Ethoxygeniposide)

PDB for NP0137753 (6-Ethoxygeniposide)

3D PDB for NP0137753 (6-Ethoxygeniposide)

SMILES for NP0137753 (6-Ethoxygeniposide)

INCHI for NP0137753 (6-Ethoxygeniposide)

Structure for NP0137753 (6-Ethoxygeniposide)

3D Structure for NP0137753 (6-Ethoxygeniposide)