NP-MRD: Showing NP-Card for schisdilactone J (NP0042865)

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Record Information

Version

1.0

Created at

2021-06-21 00:25:26 UTC

Updated at

2021-06-30 00:18:13 UTC

NP-MRD ID

NP0042865

Secondary Accession Numbers

None

Natural Product Identification

Common Name

schisdilactone J

Provided By

JEOL Database JEOL Logo

Description

schisdilactone J is found in Schisandra chinensis. It was first documented in 2014 (Shi. Y.-M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102253D          

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M  END

     RDKit          3D

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  5  4  2  0
  4 37  1  0
 27 28  1  0
 29 14  1  0
 14 13  1  0
 16 17  1  6
 37 38  1  0
 38  2  1  0
  2  3  2  0
  3  4  1  0
 17 18  1  0
 38 39  2  0
 18 20  1  0
  2  1  1  0
 20 21  1  0
  6  7  1  0
 13 12  1  0
 29 30  1  1
 18 19  2  0
  8  9  2  0
 15 56  1  0
 15 57  1  0
 27 68  1  0
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 13 54  1  0
 13 55  1  0
 12 52  1  0
 12 53  1  0
 20 58  1  0
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 34 73  1  0
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 35 75  1  0
  6 45  1  6
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  1 40  1  0
  1 41  1  0
  1 42  1  0
  7 46  1  0
  7 47  1  0
  7 48  1  0
 30 72  1  0
M  END


  Mrv1652306212102253D          

 75 80  0  0  0  0            999 V2000
   -0.6728   -5.2088   -3.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842   -4.2990   -2.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -3.0074   -2.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6139   -2.6026   -1.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1833   -1.4106   -1.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0291   -0.1557   -2.3191 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2546    0.0281   -3.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8687    1.0668   -1.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224    1.0853   -0.2846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126    2.3379   -1.8717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2189    3.3591   -2.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039    2.9341   -0.6816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3975    1.9626    0.0968 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7398    1.2340   -0.6829 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2460    0.1024    0.2513 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3142   -0.8764   -0.2679 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0073   -1.2812   -1.6075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8622   -2.6310   -1.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097   -3.2218   -2.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8435   -3.2558   -0.3281 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3596   -2.1572    0.5638 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7305   -2.3957    0.9249 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4132   -1.1262    0.9246 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9006   -1.3968    0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2302   -0.4650    2.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680   -0.3926   -0.2584 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9658    1.1149   -0.3303 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2254    1.6980   -1.5351 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8199    2.2191   -1.2093 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9627    3.3565   -0.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810    2.5765   -2.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769    3.5809   -3.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    1.5216   -2.9175 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4864    0.8001   -4.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294    2.1640   -3.1283 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1246    0.6065   -1.8287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473   -3.6765   -0.8479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1610   -4.7263   -1.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1062   -5.8518   -0.9317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461   -4.6864   -4.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2869   -6.0323   -3.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517   -5.6333   -2.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131   -2.3788   -3.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1363   -0.2602   -2.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4393   -0.8627   -3.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9286    3.4985   -1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0342    2.5037    0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0490    1.2058    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5690    0.5351    1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648   -0.5160    0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054   -3.5043   -0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752   -4.1471   -0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7939   -2.1001    1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3135   -2.0202    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4777   -0.4683    0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578   -1.9555   -0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7671    0.4863    2.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1779   -0.2870    2.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057   -1.1225    3.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405   -0.7966   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    1.6150    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0381    1.3154   -0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    2.5485   -1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089    0.9865   -2.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364    4.0747   -0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    0.2164   -3.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745    3.1458   -3.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820    1.6078   -3.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 10  1  0  0  0  0
 21 60  1  1  0  0  0
 35 33  1  0  0  0  0
 23 24  1  6  0  0  0
 33 31  1  0  0  0  0
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 31 29  1  0  0  0  0
 31 32  2  0  0  0  0
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 33 36  1  0  0  0  0
 14 15  1  1  0  0  0
 10 11  1  0  0  0  0
 26 67  1  6  0  0  0
 14 36  1  0  0  0  0
 26 27  1  0  0  0  0
 33 34  1  6  0  0  0
 35 10  1  0  0  0  0
 10  8  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 26  1  0  0  0  0
 21 16  1  0  0  0  0
  8  6  1  0  0  0  0
 16 15  1  0  0  0  0
  6  5  1  0  0  0  0
 29 28  1  0  0  0  0
  5  4  2  0  0  0  0
  4 37  1  0  0  0  0
 27 28  1  0  0  0  0
 29 14  1  0  0  0  0
 14 13  1  0  0  0  0
 16 17  1  6  0  0  0
 37 38  1  0  0  0  0
 38  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
 17 18  1  0  0  0  0
 38 39  2  0  0  0  0
 18 20  1  0  0  0  0
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 13 12  1  0  0  0  0
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 18 19  2  0  0  0  0
  8  9  2  0  0  0  0
 15 56  1  0  0  0  0
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 35 75  1  0  0  0  0
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  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
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  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
 30 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042865

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12O[C@@]3(C([H])([H])C([H])([H])[C@@](C(=O)[C@@]([H])(C(\[H])=C4\OC(=O)C(=C4[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C1([H])[H])C([H])([H])[C@]14OC(=O)C([H])([H])[C@@]1([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(O[H])C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O10/c1-15(10-17-11-16(2)22(32)36-17)21(31)25(5)8-9-26-14-27-18(24(3,4)37-19(27)12-20(30)38-27)6-7-28(26,34)23(33)29(35,13-25)39-26/h10-11,15,18-19,34-35H,6-9,12-14H2,1-5H3/b17-10+/t15-,18+,19-,25+,26+,27-,28-,29+/m1/s1

> <INCHI_KEY>
MRJVNZDWNARLFH-YXWFHHDKSA-N

> <FORMULA>
C29H36O10

> <MOLECULAR_WEIGHT>
544.597

> <EXACT_MASS>
544.230847359

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
54.455457791457434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,7R,10S,13S,15S,17S)-13,15-dihydroxy-9,9,17-trimethyl-17-[(2R)-2-methyl-3-[(2E)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]propanoyl]-4,8,20-trioxapentacyclo[13.4.1.0^{1,13}.0^{3,7}.0^{3,10}]icosane-5,14-dione

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
2.7751782706666654

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.955373634334004

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.186282806137722

> <JCHEM_PKA_STRONGEST_BASIC>
-4.011467850791831

> <JCHEM_POLAR_SURFACE_AREA>
145.66

> <JCHEM_REFRACTIVITY>
136.2844

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,7R,10S,13S,15S,17S)-13,15-dihydroxy-9,9,17-trimethyl-17-[(2R)-2-methyl-3-[(2E)-4-methyl-5-oxofuran-2-ylidene]propanoyl]-4,8,20-trioxapentacyclo[13.4.1.0^{1,13}.0^{3,7}.0^{3,10}]icosane-5,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 80  0  0  0  0  0  0  0  0999 V2000
   -0.6728   -5.2088   -3.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842   -4.2990   -2.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -3.0074   -2.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6139   -2.6026   -1.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1833   -1.4106   -1.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0291   -0.1557   -2.3191 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2546    0.0281   -3.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8687    1.0668   -1.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224    1.0853   -0.2846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126    2.3379   -1.8717 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.7305   -2.3957    0.9249 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4132   -1.1262    0.9246 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9006   -1.3968    0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2302   -0.4650    2.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9658    1.1149   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2254    1.6980   -1.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4769    3.5809   -3.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4864    0.8001   -4.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1246    0.6065   -1.8287 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1062   -5.8518   -0.9317 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1363   -0.2602   -2.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1552    0.2268   -2.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1213    0.8714   -3.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4393   -0.8627   -3.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9286    3.4985   -1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7966    3.0300   -3.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7908    4.3402   -2.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209    3.7981   -1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114    3.3445    0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0342    2.5037    0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0490    1.2058    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5690    0.5351    1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648   -0.5160    0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054   -3.5043   -0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752   -4.1471   -0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7939   -2.1001    1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3135   -2.0202    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4777   -0.4683    0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578   -1.9555   -0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7671    0.4863    2.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1779   -0.2870    2.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057   -1.1225    3.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405   -0.7966   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    1.6150    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0381    1.3154   -0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    2.5485   -1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089    0.9865   -2.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364    4.0747   -0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    0.2164   -3.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745    3.1458   -3.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820    1.6078   -3.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 10  1  0
 21 60  1  1
 35 33  1  0
 23 24  1  6
 33 31  1  0
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 31 29  1  0
 31 32  2  0
 26 16  1  0
 33 36  1  0
 14 15  1  1
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  8  6  1  0
 16 15  1  0
  6  5  1  0
 29 28  1  0
  5  4  2  0
  4 37  1  0
 27 28  1  0
 29 14  1  0
 14 13  1  0
 16 17  1  6
 37 38  1  0
 38  2  1  0
  2  3  2  0
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 17 18  1  0
 38 39  2  0
 18 20  1  0
  2  1  1  0
 20 21  1  0
  6  7  1  0
 13 12  1  0
 29 30  1  1
 18 19  2  0
  8  9  2  0
 15 56  1  0
 15 57  1  0
 27 68  1  0
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 28 71  1  0
 13 54  1  0
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 11 51  1  0
 34 73  1  0
 35 74  1  0
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  6 45  1  6
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  3 43  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  7 46  1  0
  7 47  1  0
  7 48  1  0
 30 72  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.673  -5.209  -3.462  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.484  -4.299  -2.629  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.764  -3.007  -2.766  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.614  -2.603  -1.701  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.183  -1.411  -1.485  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.029  -0.156  -2.319  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.255   0.028  -3.208  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.869   1.067  -1.393  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.422   1.085  -0.285  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.113   2.338  -1.872  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.219   3.359  -2.238  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.304   2.934  -0.682  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.398   1.963   0.097  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.740   1.234  -0.683  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.246   0.102   0.251  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.314  -0.876  -0.268  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.007  -1.281  -1.607  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.862  -2.631  -1.684  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.710  -3.222  -2.741  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.843  -3.256  -0.328  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.360  -2.157   0.564  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.731  -2.396   0.925  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.413  -1.126   0.925  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.901  -1.397   0.690  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.230  -0.465   2.295  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.768  -0.393  -0.258  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.966   1.115  -0.330  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.225   1.698  -1.535  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.820   2.219  -1.209  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.963   3.357  -0.366  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.181   2.576  -2.529  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.477   3.581  -3.169  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.143   1.522  -2.918  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.486   0.800  -4.077  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.229   2.164  -3.128  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.125   0.607  -1.829  0.00  0.00           O+0
HETATM   37  O   UNK     0      -2.847  -3.676  -0.848  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.161  -4.726  -1.399  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.106  -5.852  -0.932  0.00  0.00           O+0
HETATM   40  H   UNK     0      -0.246  -4.686  -4.324  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.287  -6.032  -3.840  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.152  -5.633  -2.881  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.413  -2.379  -3.570  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.841  -1.327  -0.618  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.136  -0.260  -2.936  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.155   0.227  -2.616  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.121   0.871  -3.892  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.439  -0.863  -3.819  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.929   3.498  -1.414  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.797   3.030  -3.108  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.791   4.340  -2.474  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.721   3.798  -1.023  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.011   3.345   0.053  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.034   2.504   0.949  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.049   1.206   0.551  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.569   0.535   1.205  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.365  -0.516   0.481  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.805  -3.504  -0.089  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.475  -4.147  -0.312  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.794  -2.100   1.500  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.314  -2.020   1.492  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.478  -0.468   0.641  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.058  -1.956  -0.239  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.767   0.486   2.362  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.178  -0.287   2.531  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.606  -1.123   3.088  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.240  -0.797  -1.169  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.660   1.615   0.594  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.038   1.315  -0.447  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.825   2.549  -1.891  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.209   0.987  -2.370  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.336   4.075  -0.916  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.223   0.216  -3.823  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.075   3.146  -3.599  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.782   1.608  -3.896  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2   38    3    1                                                  
CONECT    3    2    4   43                                                  
CONECT    4    5   37    3                                                  
CONECT    5    6    4   44                                                  
CONECT    6    8    5    7   45                                             
CONECT    7    6   46   47   48                                             
CONECT    8   10    6    9                                                  
CONECT    9    8                                                            
CONECT   10   12   11   35    8                                             
CONECT   11   10   49   50   51                                             
CONECT   12   10   13   52   53                                             
CONECT   13   14   12   54   55                                             
CONECT   14   15   36   29   13                                             
CONECT   15   14   16   56   57                                             
CONECT   16   26   21   15   17                                             
CONECT   17   16   18                                                       
CONECT   18   17   20   19                                                  
CONECT   19   18                                                            
CONECT   20   18   21   58   59                                             
CONECT   21   60   22   16   20                                             
CONECT   22   21   23                                                       
CONECT   23   24   25   22   26                                             
CONECT   24   23   61   62   63                                             
CONECT   25   23   64   65   66                                             
CONECT   26   16   67   27   23                                             
CONECT   27   26   28   68   69                                             
CONECT   28   29   27   70   71                                             
CONECT   29   31   28   14   30                                             
CONECT   30   29   72                                                       
CONECT   31   33   29   32                                                  
CONECT   32   31                                                            
CONECT   33   35   31   36   34                                             
CONECT   34   33   73                                                       
CONECT   35   33   10   74   75                                             
CONECT   36   33   14                                                       
CONECT   37    4   38                                                       
CONECT   38   37    2   39                                                  
CONECT   39   38                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    3                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    7                                                            
CONECT   48    7                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   24                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   30                                                            
CONECT   73   34                                                            
CONECT   74   35                                                            
CONECT   75   35                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  160    0
END

RDKit          3D

75 80  0  0  0  0  0  0  0  0999 V2000
   -0.6728   -5.2088   -3.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842   -4.2990   -2.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -3.0074   -2.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6139   -2.6026   -1.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1833   -1.4106   -1.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0291   -0.1557   -2.3191 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2546    0.0281   -3.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8687    1.0668   -1.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224    1.0853   -0.2846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126    2.3379   -1.8717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2189    3.3591   -2.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039    2.9341   -0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3975    1.9626    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7398    1.2340   -0.6829 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2460    0.1024    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142   -0.8764   -0.2679 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0073   -1.2812   -1.6075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8622   -2.6310   -1.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097   -3.2218   -2.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8435   -3.2558   -0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596   -2.1572    0.5638 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7305   -2.3957    0.9249 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4132   -1.1262    0.9246 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9006   -1.3968    0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2302   -0.4650    2.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680   -0.3926   -0.2584 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9658    1.1149   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2254    1.6980   -1.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8199    2.2191   -1.2093 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9627    3.3565   -0.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810    2.5765   -2.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769    3.5809   -3.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    1.5216   -2.9175 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4864    0.8001   -4.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294    2.1640   -3.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1246    0.6065   -1.8287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473   -3.6765   -0.8479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1610   -4.7263   -1.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1062   -5.8518   -0.9317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461   -4.6864   -4.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2869   -6.0323   -3.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517   -5.6333   -2.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131   -2.3788   -3.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7908    4.3402   -2.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3135   -2.0202    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4777   -0.4683    0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578   -1.9555   -0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7671    0.4863    2.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1779   -0.2870    2.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057   -1.1225    3.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405   -0.7966   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    1.6150    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0381    1.3154   -0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    2.5485   -1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089    0.9865   -2.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364    4.0747   -0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7820    1.6078   -3.8955 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

C₂₉H₃₆O₁₀

Average Mass

544.5970 Da

Monoisotopic Mass

544.23085 Da

IUPAC Name

(1S,3R,7R,10S,13S,15S,17S)-13,15-dihydroxy-9,9,17-trimethyl-17-[(2R)-2-methyl-3-[(2E)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]propanoyl]-4,8,20-trioxapentacyclo[13.4.1.0^{1,13}.0^{3,7}.0^{3,10}]icosane-5,14-dione

Traditional Name

(1S,3R,7R,10S,13S,15S,17S)-13,15-dihydroxy-9,9,17-trimethyl-17-[(2R)-2-methyl-3-[(2E)-4-methyl-5-oxofuran-2-ylidene]propanoyl]-4,8,20-trioxapentacyclo[13.4.1.0^{1,13}.0^{3,7}.0^{3,10}]icosane-5,14-dione

CAS Registry Number

Not Available

SMILES

[H]O[C@]12O[C@@]3(C([H])([H])C([H])([H])[C@@](C(=O)[C@@]([H])(C(\[H])=C4\OC(=O)C(=C4[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C1([H])[H])C([H])([H])[C@]14OC(=O)C([H])([H])[C@@]1([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(O[H])C2=O

InChI Identifier

InChI=1S/C29H36O10/c1-15(10-17-11-16(2)22(32)36-17)21(31)25(5)8-9-26-14-27-18(24(3,4)37-19(27)12-20(30)38-27)6-7-28(26,34)23(33)29(35,13-25)39-26/h10-11,15,18-19,34-35H,6-9,12-14H2,1-5H3/b17-10+/t15-,18+,19-,25+,26+,27-,28-,29+/m1/s1

InChI Key

MRJVNZDWNARLFH-YXWFHHDKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Schisandra chinensis	JEOL database	Shi. Y.-M., et al. J. Tetrahedron 70, 859 (2014)

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	1.86	ALOGPS
logP	2.78	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	10.19	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	145.66 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	136.28 m³·mol⁻¹	ChemAxon
Polarizability	54.46 Å³	ChemAxon
Number of Rings	6	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

Not Available

References

General References

Shi. Y.-M., et al. (2014). Shi. Y.-M., et al. J. Tetrahedron 70, 859 (2014). J. Tetrahedron.

Showing NP-Card for schisdilactone J (NP0042865)

MOL for NP0042865 (schisdilactone J)

3D MOL for NP0042865 (schisdilactone J)

3D SDF for NP0042865 (schisdilactone J)

3D-SDF for NP0042865 (schisdilactone J)

PDB for NP0042865 (schisdilactone J)

3D PDB for NP0042865 (schisdilactone J)

SMILES for NP0042865 (schisdilactone J)

INCHI for NP0042865 (schisdilactone J)

Structure for NP0042865 (schisdilactone J)

3D Structure for NP0042865 (schisdilactone J)