NP-MRD: Showing NP-Card for eucomoside C (NP0033172)

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Record Information

Version

1.0

Created at

2021-06-19 23:47:26 UTC

Updated at

2021-06-30 00:02:47 UTC

NP-MRD ID

NP0033172

Secondary Accession Numbers

None

Natural Product Identification

Common Name

eucomoside C

Provided By

JEOL Database JEOL Logo

Description

Eucomoside C 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. eucomoside C is found in Eucommia ulmoides. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on Eucomoside C (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 17691745).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101473D          

 72 76  0  0  0  0            999 V2000
    1.1124    0.4280   -4.4272 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944    0.2209   -3.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0233   -0.3581   -4.3103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0465   -0.8102   -5.7051 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2058   -1.7718   -5.9983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2087   -2.9813   -5.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4057   -4.0967   -5.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6921   -4.9612   -4.2283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6684   -4.4322   -3.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8688   -0.3511    4.5947 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.1524    3.3282    3.2611 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.2419    3.1656    3.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752    4.3769    1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3135   -1.4538    2.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
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 37 68  1  0  0  0  0
 27 58  1  0  0  0  0
M  END

     RDKit          3D

 72 76  0  0  0  0  0  0  0  0999 V2000
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 17 51  1  0
  4 42  1  6
  5 43  1  0
  5 44  1  0
 23 54  1  6
 28 59  1  1
 29 60  1  0
 30 61  1  6
 31 62  1  0
 32 63  1  1
 33 64  1  0
 26 56  1  0
 26 57  1  0
 25 55  1  6
  3 41  1  0
 21 53  1  1
 19 52  1  0
 39 70  1  0
 39 71  1  0
 38 69  1  0
 36 66  1  0
 36 67  1  0
 37 68  1  0
 27 58  1  0
M  END


  Mrv1652306202101473D          

 72 76  0  0  0  0            999 V2000
    1.1124    0.4280   -4.4272 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944    0.2209   -3.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0233   -0.3581   -4.3103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0465   -0.8102   -5.7051 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2058   -1.7718   -5.9983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2087   -2.9813   -5.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4057   -4.0967   -5.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6921   -4.9612   -4.2283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6684   -4.4322   -3.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2530   -4.9508   -2.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2376   -4.1833   -1.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6255   -2.9507   -2.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0323   -2.4477   -3.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0281   -3.1974   -3.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2084    0.4008   -6.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8759    1.4001   -6.3958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5793    0.2547   -7.8044 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017    0.5864   -2.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7790    1.5989   -1.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701    2.0743   -0.6480 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4035    1.1868    0.3756 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1859    1.9641    1.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    2.1545    2.2995 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6333    0.9518    3.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7701    1.0131    3.8957 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8688   -0.3511    4.5947 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6610   -0.6616    5.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450    2.1602    4.9112 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8618    2.3106    5.6501 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537    3.4767    4.1873 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1090    4.5063    5.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524    3.3282    3.2611 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9615    4.5609    2.5494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9278    0.4959    0.0297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2162   -0.7182    0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700   -0.6100    2.3070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5466   -0.6272    3.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0265   -1.8571    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5612   -1.6026   -1.1845 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9158   -0.1208   -1.3884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8750   -0.4441   -3.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795   -1.2843   -5.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582   -2.0970   -7.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639   -1.2453   -5.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6489   -4.3456   -5.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481   -5.8571   -4.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576   -5.9138   -1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7116   -4.5592   -0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4006   -2.3753   -1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3533   -1.4889   -3.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300    1.1092   -8.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    2.1809   -2.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1824    0.4310    0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2253    2.3772    1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    1.1467    3.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0284   -1.1452    3.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6963   -0.3756    5.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557   -0.7586    4.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438    1.9593    5.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297    3.1128    6.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2362    3.8070    3.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592    5.2633    4.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2419    3.1656    3.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752    4.3769    1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7546    1.2149    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2427    0.3075    2.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3135   -1.4538    2.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330    0.1080    2.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1568   -2.8511    0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0902   -2.2352   -1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128   -1.8033   -1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9467   -0.0557   -1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 30  1  0  0  0  0
 30 28  1  0  0  0  0
 28 25  1  0  0  0  0
 25 24  1  0  0  0  0
 24 23  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 17 15  1  0  0  0  0
 15  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  3  1  0  0  0  0
 18  2  1  0  0  0  0
  2  3  1  0  0  0  0
 11 12  2  0  0  0  0
  2  1  2  0  0  0  0
 15 16  2  0  0  0  0
  8  7  1  0  0  0  0
 12 13  1  0  0  0  0
 40 18  1  0  0  0  0
 34 21  1  0  0  0  0
 21 20  1  0  0  0  0
 20 19  1  0  0  0  0
 19 18  2  0  0  0  0
 34 40  1  0  0  0  0
 13 14  2  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  9 10  2  0  0  0  0
 40 39  1  0  0  0  0
 39 38  1  0  0  0  0
 38 35  2  0  0  0  0
 35 34  1  0  0  0  0
 14  9  1  0  0  0  0
 40 72  1  6  0  0  0
 10 11  1  0  0  0  0
 34 65  1  6  0  0  0
 21 22  1  0  0  0  0
  9  8  1  0  0  0  0
 35 36  1  0  0  0  0
  6  5  1  0  0  0  0
 36 37  1  0  0  0  0
 23 32  1  0  0  0  0
 26 27  1  0  0  0  0
 25 26  1  0  0  0  0
 23 22  1  0  0  0  0
  8 46  1  0  0  0  0
 10 47  1  0  0  0  0
 11 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 50  1  0  0  0  0
  7 45  1  0  0  0  0
 17 51  1  0  0  0  0
  4 42  1  6  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
 23 54  1  6  0  0  0
 28 59  1  1  0  0  0
 29 60  1  0  0  0  0
 30 61  1  6  0  0  0
 31 62  1  0  0  0  0
 32 63  1  1  0  0  0
 33 64  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 25 55  1  6  0  0  0
  3 41  1  0  0  0  0
 21 53  1  1  0  0  0
 19 52  1  0  0  0  0
 39 70  1  0  0  0  0
 39 71  1  0  0  0  0
 38 69  1  0  0  0  0
 36 66  1  0  0  0  0
 36 67  1  0  0  0  0
 37 68  1  0  0  0  0
 27 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033172

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)C1=C([H])O[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]2([H])C(=C([H])C([H])([H])[C@]12[H])C([H])([H])O[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12

> <INCHI_IDENTIFIER>
InChI=1S/C27H32N2O11/c30-9-12-5-6-15-16(11-38-26(20(12)15)40-27-23(34)22(33)21(32)19(10-31)39-27)24(35)29-18(25(36)37)7-13-8-28-17-4-2-1-3-14(13)17/h1-5,8,11,15,18-23,26-28,30-34H,6-7,9-10H2,(H,29,35)(H,36,37)/t15-,18+,19-,20-,21-,22+,23-,26+,27+/m1/s1

> <INCHI_KEY>
OVBDKWINHYOIBT-YKPQYXNKSA-N

> <FORMULA>
C27H32N2O11

> <MOLECULAR_WEIGHT>
560.556

> <EXACT_MASS>
560.200609858

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
55.783602779647865

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(1S,4aS,7aS)-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-yl]formamido}-3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-1.375389331333332

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.19963044697646

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7877920737840247

> <JCHEM_PKA_STRONGEST_BASIC>
-0.19774433076289755

> <JCHEM_POLAR_SURFACE_AREA>
211.02999999999997

> <JCHEM_REFRACTIVITY>
136.74040000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(1S,4aS,7aS)-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-yl]formamido}-3-(1H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 76  0  0  0  0  0  0  0  0999 V2000
    1.1124    0.4280   -4.4272 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944    0.2209   -3.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0233   -0.3581   -4.3103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0465   -0.8102   -5.7051 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2058   -1.7718   -5.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2087   -2.9813   -5.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4057   -4.0967   -5.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6921   -4.9612   -4.2283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6684   -4.4322   -3.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2530   -4.9508   -2.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2376   -4.1833   -1.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6255   -2.9507   -2.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0323   -2.4477   -3.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0281   -3.1974   -3.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2084    0.4008   -6.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8759    1.4001   -6.3958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5793    0.2547   -7.8044 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017    0.5864   -2.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7790    1.5989   -1.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701    2.0743   -0.6480 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4035    1.1868    0.3756 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1859    1.9641    1.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    2.1545    2.2995 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6333    0.9518    3.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7701    1.0131    3.8957 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8688   -0.3511    4.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610   -0.6616    5.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450    2.1602    4.9112 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8618    2.3106    5.6501 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537    3.4767    4.1873 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1090    4.5063    5.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524    3.3282    3.2611 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9615    4.5609    2.5494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9278    0.4959    0.0297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2162   -0.7182    0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700   -0.6100    2.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466   -0.6272    3.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0265   -1.8571    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5612   -1.6026   -1.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9158   -0.1208   -1.3884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8750   -0.4441   -3.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795   -1.2843   -5.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582   -2.0970   -7.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639   -1.2453   -5.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6489   -4.3456   -5.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481   -5.8571   -4.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576   -5.9138   -1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7116   -4.5592   -0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4006   -2.3753   -1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3533   -1.4889   -3.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300    1.1092   -8.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    2.1809   -2.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1824    0.4310    0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2253    2.3772    1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    1.1467    3.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0284   -1.1452    3.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6963   -0.3756    5.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557   -0.7586    4.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438    1.9593    5.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297    3.1128    6.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2362    3.8070    3.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592    5.2633    4.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2419    3.1656    3.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752    4.3769    1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7546    1.2149    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2427    0.3075    2.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3135   -1.4538    2.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330    0.1080    2.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1568   -2.8511    0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0902   -2.2352   -1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128   -1.8033   -1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9467   -0.0557   -1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 30  1  0
 30 28  1  0
 28 25  1  0
 25 24  1  0
 24 23  1  0
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 30 31  1  0
 32 33  1  0
 17 15  1  0
 15  4  1  0
  4  5  1  0
  4  3  1  0
 18  2  1  0
  2  3  1  0
 11 12  2  0
  2  1  2  0
 15 16  2  0
  8  7  1  0
 12 13  1  0
 40 18  1  0
 34 21  1  0
 21 20  1  0
 20 19  1  0
 19 18  2  0
 34 40  1  0
 13 14  2  0
  6  7  2  0
  6 14  1  0
  9 10  2  0
 40 39  1  0
 39 38  1  0
 38 35  2  0
 35 34  1  0
 14  9  1  0
 40 72  1  6
 10 11  1  0
 34 65  1  6
 21 22  1  0
  9  8  1  0
 35 36  1  0
  6  5  1  0
 36 37  1  0
 23 32  1  0
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 21 53  1  1
 19 52  1  0
 39 70  1  0
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 38 69  1  0
 36 66  1  0
 36 67  1  0
 37 68  1  0
 27 58  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  O   UNK     0       1.112   0.428  -4.427  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.094   0.221  -3.776  0.00  0.00           C+0
HETATM    3  N   UNK     0      -1.023  -0.358  -4.310  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.046  -0.810  -5.705  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.206  -1.772  -5.998  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.209  -2.981  -5.114  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.406  -4.097  -5.250  0.00  0.00           C+0
HETATM    8  N   UNK     0      -1.692  -4.961  -4.228  0.00  0.00           N+0
HETATM    9  C   UNK     0      -2.668  -4.432  -3.417  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.253  -4.951  -2.256  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.238  -4.183  -1.627  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.625  -2.951  -2.146  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.032  -2.448  -3.309  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.028  -3.197  -3.958  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.208   0.401  -6.620  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.876   1.400  -6.396  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.579   0.255  -7.804  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.002   0.586  -2.334  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.779   1.599  -1.926  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.870   2.074  -0.648  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.404   1.187   0.376  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.186   1.964   1.562  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.394   2.155   2.300  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.633   0.952   3.019  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.770   1.013   3.896  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.869  -0.351   4.595  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.661  -0.662   5.292  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.645   2.160   4.911  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.862   2.311   5.650  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.354   3.477   4.187  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.109   4.506   5.159  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.152   3.328   3.261  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.962   4.561   2.549  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.928   0.496   0.030  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.216  -0.718   0.891  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.670  -0.610   2.307  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.547  -0.627   3.173  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.026  -1.857   0.210  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.561  -1.603  -1.185  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.916  -0.121  -1.388  0.00  0.00           C+0
HETATM   41  H   UNK     0      -1.875  -0.444  -3.777  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.080  -1.284  -5.914  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.158  -2.097  -7.046  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.164  -1.245  -5.896  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.649  -4.346  -5.983  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.248  -5.857  -4.081  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.958  -5.914  -1.852  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.712  -4.559  -0.723  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.401  -2.375  -1.645  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.353  -1.489  -3.705  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.730   1.109  -8.261  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.410   2.181  -2.590  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.182   0.431   0.552  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.225   2.377   1.617  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.676   1.147   3.290  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.028  -1.145   3.857  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.696  -0.376   5.310  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.956  -0.759   4.618  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.844   1.959   5.633  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.730   3.113   6.195  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.236   3.807   3.625  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.759   5.263   4.646  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.242   3.166   3.851  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.275   4.377   1.877  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.755   1.215   0.102  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.243   0.308   2.474  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.313  -1.454   2.576  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.033   0.108   2.894  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.157  -2.851   0.619  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.090  -2.235  -1.900  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.513  -1.803  -1.267  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.947  -0.056  -1.765  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2   18    3    1                                                  
CONECT    3    4    2   41                                                  
CONECT    4   15    5    3   42                                             
CONECT    5    4    6   43   44                                             
CONECT    6    7   14    5                                                  
CONECT    7    8    6   45                                                  
CONECT    8    7    9   46                                                  
CONECT    9   10   14    8                                                  
CONECT   10    9   11   47                                                  
CONECT   11   12   10   48                                                  
CONECT   12   11   13   49                                                  
CONECT   13   12   14   50                                                  
CONECT   14   13    6    9                                                  
CONECT   15   17    4   16                                                  
CONECT   16   15                                                            
CONECT   17   15   51                                                       
CONECT   18    2   40   19                                                  
CONECT   19   20   18   52                                                  
CONECT   20   21   19                                                       
CONECT   21   34   20   22   53                                             
CONECT   22   21   23                                                       
CONECT   23   24   32   22   54                                             
CONECT   24   25   23                                                       
CONECT   25   28   24   26   55                                             
CONECT   26   27   25   56   57                                             
CONECT   27   26   58                                                       
CONECT   28   30   25   29   59                                             
CONECT   29   28   60                                                       
CONECT   30   32   28   31   61                                             
CONECT   31   30   62                                                       
CONECT   32   30   33   23   63                                             
CONECT   33   32   64                                                       
CONECT   34   21   40   35   65                                             
CONECT   35   38   34   36                                                  
CONECT   36   35   37   66   67                                             
CONECT   37   36   68                                                       
CONECT   38   39   35   69                                                  
CONECT   39   40   38   70   71                                             
CONECT   40   18   34   39   72                                             
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    5                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   17                                                            
CONECT   52   19                                                            
CONECT   53   21                                                            
CONECT   54   23                                                            
CONECT   55   25                                                            
CONECT   56   26                                                            
CONECT   57   26                                                            
CONECT   58   27                                                            
CONECT   59   28                                                            
CONECT   60   29                                                            
CONECT   61   30                                                            
CONECT   62   31                                                            
CONECT   63   32                                                            
CONECT   64   33                                                            
CONECT   65   34                                                            
CONECT   66   36                                                            
CONECT   67   36                                                            
CONECT   68   37                                                            
CONECT   69   38                                                            
CONECT   70   39                                                            
CONECT   71   39                                                            
CONECT   72   40                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  152    0
END

RDKit          3D

72 76  0  0  0  0  0  0  0  0999 V2000
    1.1124    0.4280   -4.4272 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944    0.2209   -3.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0233   -0.3581   -4.3103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0465   -0.8102   -5.7051 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2058   -1.7718   -5.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2087   -2.9813   -5.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4057   -4.0967   -5.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6921   -4.9612   -4.2283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6684   -4.4322   -3.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2530   -4.9508   -2.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2376   -4.1833   -1.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6255   -2.9507   -2.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0323   -2.4477   -3.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0281   -3.1974   -3.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2084    0.4008   -6.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8759    1.4001   -6.3958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5793    0.2547   -7.8044 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017    0.5864   -2.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7790    1.5989   -1.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701    2.0743   -0.6480 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4035    1.1868    0.3756 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1859    1.9641    1.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    2.1545    2.2995 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6333    0.9518    3.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7701    1.0131    3.8957 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8688   -0.3511    4.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610   -0.6616    5.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450    2.1602    4.9112 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8618    2.3106    5.6501 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537    3.4767    4.1873 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1090    4.5063    5.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524    3.3282    3.2611 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9615    4.5609    2.5494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9278    0.4959    0.0297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2162   -0.7182    0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700   -0.6100    2.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466   -0.6272    3.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0265   -1.8571    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5612   -1.6026   -1.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9158   -0.1208   -1.3884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8750   -0.4441   -3.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795   -1.2843   -5.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582   -2.0970   -7.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639   -1.2453   -5.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6489   -4.3456   -5.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481   -5.8571   -4.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576   -5.9138   -1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7116   -4.5592   -0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4006   -2.3753   -1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3533   -1.4889   -3.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300    1.1092   -8.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    2.1809   -2.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1824    0.4310    0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2253    2.3772    1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    1.1467    3.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0284   -1.1452    3.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6963   -0.3756    5.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557   -0.7586    4.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438    1.9593    5.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297    3.1128    6.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2362    3.8070    3.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592    5.2633    4.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2419    3.1656    3.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752    4.3769    1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7546    1.2149    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2427    0.3075    2.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3135   -1.4538    2.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330    0.1080    2.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1568   -2.8511    0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0902   -2.2352   -1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128   -1.8033   -1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9467   -0.0557   -1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 30  1  0
 30 28  1  0
 28 25  1  0
 25 24  1  0
 24 23  1  0
 28 29  1  0
 30 31  1  0
 32 33  1  0
 17 15  1  0
 15  4  1  0
  4  5  1  0
  4  3  1  0
 18  2  1  0
  2  3  1  0
 11 12  2  0
  2  1  2  0
 15 16  2  0
  8  7  1  0
 12 13  1  0
 40 18  1  0
 34 21  1  0
 21 20  1  0
 20 19  1  0
 19 18  2  0
 34 40  1  0
 13 14  2  0
  6  7  2  0
  6 14  1  0
  9 10  2  0
 40 39  1  0
 39 38  1  0
 38 35  2  0
 35 34  1  0
 14  9  1  0
 40 72  1  6
 10 11  1  0
 34 65  1  6
 21 22  1  0
  9  8  1  0
 35 36  1  0
  6  5  1  0
 36 37  1  0
 23 32  1  0
 26 27  1  0
 25 26  1  0
 23 22  1  0
  8 46  1  0
 10 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
  7 45  1  0
 17 51  1  0
  4 42  1  6
  5 43  1  0
  5 44  1  0
 23 54  1  6
 28 59  1  1
 29 60  1  0
 30 61  1  6
 31 62  1  0
 32 63  1  1
 33 64  1  0
 26 56  1  0
 26 57  1  0
 25 55  1  6
  3 41  1  0
 21 53  1  1
 19 52  1  0
 39 70  1  0
 39 71  1  0
 38 69  1  0
 36 66  1  0
 36 67  1  0
 37 68  1  0
 27 58  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₂N₂O₁₁

Average Mass

560.5560 Da

Monoisotopic Mass

560.20061 Da

IUPAC Name

(2S)-2-{[(1S,4aS,7aS)-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-yl]formamido}-3-(1H-indol-3-yl)propanoic acid

Traditional Name

(2S)-2-{[(1S,4aS,7aS)-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-yl]formamido}-3-(1H-indol-3-yl)propanoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]([H])(N([H])C(=O)C1=C([H])O[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]2([H])C(=C([H])C([H])([H])[C@]12[H])C([H])([H])O[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12

InChI Identifier

InChI=1S/C27H32N2O11/c30-9-12-5-6-15-16(11-38-26(20(12)15)40-27-23(34)22(33)21(32)19(10-31)39-27)24(35)29-18(25(36)37)7-13-8-28-17-4-2-1-3-14(13)17/h1-5,8,11,15,18-23,26-28,30-34H,6-7,9-10H2,(H,29,35)(H,36,37)/t15-,18+,19-,20-,21-,22+,23-,26+,27+/m1/s1

InChI Key

OVBDKWINHYOIBT-YKPQYXNKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Eucommia ulmoides	JEOL database	Takamura, C., et al, J. Nat. Prod. 70, 1312 (2007)

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
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
N-acyl-alpha-amino acid
Hexose monosaccharide
Indolyl carboxylic acid derivative
Glycosyl compound
O-glycosyl compound
Iridoid-skeleton
Alpha-amino acid or derivatives
Aromatic monoterpenoid
Monoterpenoid
3-alkylindole
Indole
Indole or derivatives
Benzenoid
Oxane
Monosaccharide
Substituted pyrrole
Vinylogous ester
Heteroaromatic compound
Pyrrole
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Polyol
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Primary alcohol
Organopnictogen compound
Alcohol
Organooxygen compound
Organonitrogen compound
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	-0.12	ALOGPS
logP	-1.4	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.79	ChemAxon
pKa (Strongest Basic)	-0.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	211.03 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	136.74 m³·mol⁻¹	ChemAxon
Polarizability	55.78 Å³	ChemAxon
Number of Rings	5	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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23625086

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Curcumin (Curcuma, Turmeric) and Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:33651529 ]
Authors unspecified: Cancer Therapy Interactions With Foods and Dietary Supplements (PDQ(R)): Health Professional Version. 2002. [PubMed:33079503 ]
Authors unspecified: Planning the Transition to End-of-Life Care in Advanced Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:26389513 ]
Authors unspecified: Childhood Central Nervous System Germ Cell Tumors Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389498 ]
Takamura C, Hirata T, Ueda T, Ono M, Miyashita H, Ikeda T, Nohara T: Iridoids from the green leaves of Eucommia ulmoides. J Nat Prod. 2007 Aug;70(8):1312-6. doi: 10.1021/np0780046. Epub 2007 Aug 10. [PubMed:17691745 ]
Takamura, C., et al. (2007). Takamura, C., et al, J. Nat. Prod. 70, 1312 (2007). J. Nat. Prod..

Showing NP-Card for eucomoside C (NP0033172)

MOL for NP0033172 (eucomoside C)

3D MOL for NP0033172 (eucomoside C)

3D SDF for NP0033172 (eucomoside C)

3D-SDF for NP0033172 (eucomoside C)

PDB for NP0033172 (eucomoside C)

3D PDB for NP0033172 (eucomoside C)

SMILES for NP0033172 (eucomoside C)

INCHI for NP0033172 (eucomoside C)

Structure for NP0033172 (eucomoside C)

3D Structure for NP0033172 (eucomoside C)