NP-MRD: Showing NP-Card for Jasnudifloside I (NP0024202)

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Record Information

Version

2.0

Created at

2021-06-19 16:38:49 UTC

Updated at

2021-06-29 23:48:22 UTC

NP-MRD ID

NP0024202

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Jasnudifloside I

Provided By

JEOL Database JEOL Logo

Description

Jasnudifloside I is found in Jasminum nudiflorum. Jasnudifloside I was first documented in 2002 (Takenaka, Y., et al.). Based on a literature review very few articles have been published on Jasnudifloside I.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118383D          

 76 79  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 76 79  0  0  0  0  0  0  0  0999 V2000
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  4 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 26 24  1  0
 33 32  1  0
 32 30  1  0
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 15 13  1  0
  2  1  1  0
 11 13  1  0
 33 68  1  1
  4  5  1  0
 11  8  1  0
 20 22  1  0
  8  7  1  0
 20 21  2  0
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 30 31  2  0
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 11 12  1  0
 24 25  1  0
 13 14  1  0
 22 23  1  0
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  8  9  1  0
  6  5  1  0
 38 76  1  0
 37 74  1  0
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 36 73  1  1
 34 69  1  1
 28 65  1  1
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 26 62  1  6
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 24 58  1  6
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  1 40  1  0
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 25 59  1  0
 25 60  1  0
 25 61  1  0
 23 56  1  0
 23 57  1  0
M  END


  Mrv1652306192118383D          

 76 79  0  0  0  0            999 V2000
   -4.7012   -1.9105   -2.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1668   -2.2297   -0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1217   -1.6967   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6782   -2.3159    1.0705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8300   -1.3276    2.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861   -1.8833    3.3961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7925   -2.7318    3.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6910   -3.3003    5.0170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8502   -4.2835    5.2302 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6957   -5.0380    6.4273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7065   -2.1892    6.0806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5719   -2.7297    7.3997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658   -1.2079    5.8089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6560   -0.1190    6.7403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6372   -0.6928    4.3737 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4991    0.1478    4.1286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3198   -2.7993    1.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4581   -2.1412    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7797   -1.0986   -0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2754   -0.6435   -1.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2321   -0.8123   -2.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2743   -0.0655   -0.8320 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790    0.2307   -1.5515 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9396    1.6870   -1.3552 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1917    1.9802    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0440    2.7789   -1.9954 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7024    3.0691   -1.2909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3453    3.2262   -2.4018 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0487    1.9811   -2.5658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0177    1.7269   -1.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3662    2.4932   -0.7621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775    0.3373   -1.8280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1833   -0.5421   -0.6311 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4797    3.5162   -3.6651 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3057    3.3076   -4.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6880    2.5738   -3.4862 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8631    2.8708   -4.4179 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5482    2.5445   -5.7633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4644   -1.1297   -2.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9179   -1.6192   -2.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1723   -2.8049   -2.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7039   -3.0531   -0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9080   -4.9863    4.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6615   -1.6491    6.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0289    0.5553    6.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5189   -2.6101    0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4127   -0.0137   -2.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476   -0.4367   -1.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    1.7592   -1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9386    1.2889    0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848    1.8777    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5761    2.9968    0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221    3.7144   -1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7950    4.0111   -0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4239    2.2964   -0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550    4.0378   -2.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6618    0.4824   -1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2581   -0.0848   -2.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2166    0.1412    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8223    4.5596   -3.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514    3.8589   -4.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339    2.2510   -5.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551    3.6766   -5.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3456    1.5494   -3.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7440    2.2855   -4.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1398    3.9294   -4.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2473    1.6191   -5.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0
 36 34  1  0  0  0  0
  9 10  1  0  0  0  0
 33  3  1  0  0  0  0
 34 28  1  0  0  0  0
 28 27  1  0  0  0  0
 27 26  1  0  0  0  0
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 38 37  1  0  0  0  0
 34 35  1  0  0  0  0
 33 19  1  0  0  0  0
  3  4  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 26 24  1  0  0  0  0
 33 32  1  0  0  0  0
 32 30  1  0  0  0  0
 15  6  1  0  0  0  0
  3  2  2  0  0  0  0
 15 13  1  0  0  0  0
  2  1  1  0  0  0  0
 11 13  1  0  0  0  0
 33 68  1  1  0  0  0
  4  5  1  0  0  0  0
 11  8  1  0  0  0  0
 20 22  1  0  0  0  0
  8  7  1  0  0  0  0
 20 21  2  0  0  0  0
  7  6  1  0  0  0  0
 30 31  2  0  0  0  0
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 24 58  1  6  0  0  0
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  9 46  1  0  0  0  0
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  8 45  1  6  0  0  0
 10 48  1  0  0  0  0
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 18 55  1  0  0  0  0
 32 66  1  0  0  0  0
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  2 42  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024202

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])OC(=O)C([H])([H])[C@]3([H])C(=C([H])O[C@@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])\C3=C(/[H])C([H])([H])[H])C(=O)OC([H])([H])[C@]([H])(C([H])([H])[H])[C@]1([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H38O12/c1-4-13-15-6-20(29)36-18-5-14(16(7-27)12(18)3)11(2)9-34-24(33)17(15)10-35-25(13)38-26-23(32)22(31)21(30)19(8-28)37-26/h4,10-12,14-16,18-19,21-23,25-28,30-32H,5-9H2,1-3H3/b13-4+/t11-,12+,14-,15-,16+,18-,19+,21+,22-,23+,25-,26-/m0/s1

> <INCHI_KEY>
UYXDHLVWIBOTCN-VWWGNFNJSA-N

> <FORMULA>
C26H38O12

> <MOLECULAR_WEIGHT>
542.578

> <EXACT_MASS>
542.236326664

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
55.42200291772378

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,5S,6E,7S,14R,15S,16S,17R)-6-ethylidene-16-(hydroxymethyl)-14,17-dimethyl-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8,12-trioxatricyclo[13.2.1.0^{5,10}]octadec-9-ene-3,11-dione

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-0.4682999810000015

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196371081166838

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.206337770572379

> <JCHEM_PKA_STRONGEST_BASIC>
-2.602263382787296

> <JCHEM_POLAR_SURFACE_AREA>
181.43999999999997

> <JCHEM_REFRACTIVITY>
129.46249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5S,6E,7S,14R,15S,16S,17R)-6-ethylidene-16-(hydroxymethyl)-14,17-dimethyl-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8,12-trioxatricyclo[13.2.1.0^{5,10}]octadec-9-ene-3,11-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 79  0  0  0  0  0  0  0  0999 V2000
   -4.7012   -1.9105   -2.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1668   -2.2297   -0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1217   -1.6967   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6782   -2.3159    1.0705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8300   -1.3276    2.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861   -1.8833    3.3961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7925   -2.7318    3.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6910   -3.3003    5.0170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8502   -4.2835    5.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6957   -5.0380    6.4273 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4790    0.2307   -1.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0440    2.7789   -1.9954 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7024    3.0691   -1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4797    3.5162   -3.6651 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.7451   -2.4466    3.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550   -3.8705    5.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9080   -4.9863    4.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8102   -3.7567    5.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4134   -4.4099    7.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6615   -1.6491    6.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3885   -1.9540    7.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0289    0.5553    6.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5236   -0.0579    4.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2848    1.8777    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5761    2.9968    0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221    3.7144   -1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7950    4.0111   -0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4239    2.2964   -0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550    4.0378   -2.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6618    0.4824   -1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2581   -0.0848   -2.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2166    0.1412    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2514    3.8589   -4.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2473    1.6191   -5.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0
 33  3  1  0
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  4  5  1  0
 11  8  1  0
 20 22  1  0
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M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.701  -1.911  -2.285  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.167  -2.230  -0.928  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.122  -1.697  -0.258  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.678  -2.316   1.071  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.830  -1.328   2.089  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.686  -1.883   3.396  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.793  -2.732   3.704  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.691  -3.300   5.017  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.850  -4.284   5.230  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.696  -5.038   6.427  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.707  -2.189   6.081  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.572  -2.730   7.400  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.566  -1.208   5.809  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.656  -0.119   6.740  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.637  -0.693   4.374  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.499   0.148   4.129  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.320  -2.799   1.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.458  -2.141   0.160  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.780  -1.099  -0.624  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.275  -0.644  -1.542  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.232  -0.812  -2.749  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.274  -0.066  -0.832  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.479   0.231  -1.552  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.940   1.687  -1.355  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.192   1.980   0.130  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.044   2.779  -1.995  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.702   3.069  -1.291  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.345   3.226  -2.402  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.049   1.981  -2.566  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.018   1.727  -1.651  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.366   2.493  -0.762  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.578   0.337  -1.828  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.183  -0.542  -0.631  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.480   3.516  -3.665  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.306   3.308  -4.954  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.688   2.574  -3.486  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.863   2.871  -4.418  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.548   2.545  -5.763  0.00  0.00           O+0
HETATM   39  H   UNK     0      -5.464  -1.130  -2.226  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.918  -1.619  -2.987  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.172  -2.805  -2.708  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.704  -3.053  -0.453  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.307  -3.183   1.307  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.745  -2.447   3.449  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.755  -3.870   5.096  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.908  -4.986   4.392  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.810  -3.757   5.266  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.413  -4.410   7.127  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.662  -1.649   6.052  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.389  -1.954   7.972  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.596  -1.684   6.003  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.029   0.555   6.407  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.524  -0.058   4.250  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.551   0.386   3.181  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.519  -2.610   0.185  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.413  -0.014  -2.616  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.248  -0.437  -1.142  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.917   1.759  -1.852  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.939   1.289   0.535  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.285   1.878   0.733  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.576   2.997   0.265  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.622   3.714  -1.929  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.795   4.011  -0.737  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.424   2.296  -0.572  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.055   4.038  -2.203  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.662   0.482  -1.885  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.258  -0.085  -2.786  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.217   0.141   0.232  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.822   4.560  -3.628  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.251   3.859  -4.921  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.534   2.251  -5.128  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.255   3.677  -5.818  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.346   1.549  -3.670  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.744   2.285  -4.138  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.140   3.929  -4.382  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.247   1.619  -5.782  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    3    1   42                                                  
CONECT    3   33    4    2                                                  
CONECT    4    3   17    5   43                                             
CONECT    5    4    6                                                       
CONECT    6   15    7    5   44                                             
CONECT    7    8    6                                                       
CONECT    8   11    7    9   45                                             
CONECT    9   10    8   46   47                                             
CONECT   10    9   48                                                       
CONECT   11   13    8   12   49                                             
CONECT   12   11   50                                                       
CONECT   13   15   11   14   51                                             
CONECT   14   13   52                                                       
CONECT   15   16    6   13   53                                             
CONECT   16   15   54                                                       
CONECT   17    4   18                                                       
CONECT   18   17   19   55                                                  
CONECT   19   33   18   20                                                  
CONECT   20   19   22   21                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   56   57                                             
CONECT   24   26   25   23   58                                             
CONECT   25   24   59   60   61                                             
CONECT   26   27   36   24   62                                             
CONECT   27   28   26   63   64                                             
CONECT   28   34   27   29   65                                             
CONECT   29   30   28                                                       
CONECT   30   32   31   29                                                  
CONECT   31   30                                                            
CONECT   32   33   30   66   67                                             
CONECT   33    3   19   32   68                                             
CONECT   34   36   28   35   69                                             
CONECT   35   34   70   71   72                                             
CONECT   36   34   26   37   73                                             
CONECT   37   38   36   74   75                                             
CONECT   38   37   76                                                       
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    2                                                            
CONECT   43    4                                                            
CONECT   44    6                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   18                                                            
CONECT   56   23                                                            
CONECT   57   23                                                            
CONECT   58   24                                                            
CONECT   59   25                                                            
CONECT   60   25                                                            
CONECT   61   25                                                            
CONECT   62   26                                                            
CONECT   63   27                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   32                                                            
CONECT   67   32                                                            
CONECT   68   33                                                            
CONECT   69   34                                                            
CONECT   70   35                                                            
CONECT   71   35                                                            
CONECT   72   35                                                            
CONECT   73   36                                                            
CONECT   74   37                                                            
CONECT   75   37                                                            
CONECT   76   38                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  158    0
END

RDKit          3D

76 79  0  0  0  0  0  0  0  0999 V2000
   -4.7012   -1.9105   -2.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1668   -2.2297   -0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1217   -1.6967   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6782   -2.3159    1.0705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8300   -1.3276    2.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861   -1.8833    3.3961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7925   -2.7318    3.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6910   -3.3003    5.0170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8502   -4.2835    5.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6957   -5.0380    6.4273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7065   -2.1892    6.0806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5719   -2.7297    7.3997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658   -1.2079    5.8089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6560   -0.1190    6.7403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6372   -0.6928    4.3737 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4991    0.1478    4.1286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3198   -2.7993    1.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4581   -2.1412    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7797   -1.0986   -0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2754   -0.6435   -1.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2321   -0.8123   -2.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2743   -0.0655   -0.8320 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790    0.2307   -1.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396    1.6870   -1.3552 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1917    1.9802    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0440    2.7789   -1.9954 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7024    3.0691   -1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3453    3.2262   -2.4018 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0487    1.9811   -2.5658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0177    1.7269   -1.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3662    2.4932   -0.7621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775    0.3373   -1.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1833   -0.5421   -0.6311 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4797    3.5162   -3.6651 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3057    3.3076   -4.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8631    2.8708   -4.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2473    1.6191   -5.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₈O₁₂

Average Mass

542.5780 Da

Monoisotopic Mass

542.23633 Da

IUPAC Name

(1S,5S,6E,7S,14R,15S,16S,17R)-6-ethylidene-16-(hydroxymethyl)-14,17-dimethyl-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8,12-trioxatricyclo[13.2.1.0^{5,10}]octadec-9-ene-3,11-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]1([H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])OC(=O)C([H])([H])[C@]3([H])C(=C([H])O[C@@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])\C3=C(/[H])C([H])([H])[H])C(=O)OC([H])([H])[C@]([H])(C([H])([H])[H])[C@]1([H])C2([H])[H]

InChI Identifier

InChI=1S/C26H38O12/c1-4-13-15-6-20(29)36-18-5-14(16(7-27)12(18)3)11(2)9-34-24(33)17(15)10-35-25(13)38-26-23(32)22(31)21(30)19(8-28)37-26/h4,10-12,14-16,18-19,21-23,25-28,30-32H,5-9H2,1-3H3/b13-4+/t11-,12+,14-,15-,16+,18-,19+,21+,22-,23+,25-,26-/m0/s1

InChI Key

UYXDHLVWIBOTCN-VWWGNFNJSA-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
Jasminum nudiflorum	JEOL database	Takenaka, Y., et al, Chem. Pharm. Bull. 50, 384 (2002)

Chemical Taxonomy

Classification

Not classified

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	-0.2	ALOGPS
logP	-0.47	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	181.44 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	129.46 m³·mol⁻¹	ChemAxon
Polarizability	55.42 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

Not Available

KNApSAcK ID

C00033077

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

102510586

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Takenaka, Y., et al. (2002). Takenaka, Y., et al, Chem. Pharm. Bull. 50, 384 (2002). Chem. Pharm. Bull..

Showing NP-Card for Jasnudifloside I (NP0024202)

MOL for NP0024202 (Jasnudifloside I)

3D MOL for NP0024202 (Jasnudifloside I)

3D SDF for NP0024202 (Jasnudifloside I)

3D-SDF for NP0024202 (Jasnudifloside I)

PDB for NP0024202 (Jasnudifloside I)

3D PDB for NP0024202 (Jasnudifloside I)

SMILES for NP0024202 (Jasnudifloside I)

INCHI for NP0024202 (Jasnudifloside I)

Structure for NP0024202 (Jasnudifloside I)

3D Structure for NP0024202 (Jasnudifloside I)