NP-MRD: Showing NP-Card for preschisanartanin A (NP0035409)

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Record Information

Version

2.0

Created at

2021-06-20 18:51:43 UTC

Updated at

2021-06-30 00:06:22 UTC

NP-MRD ID

NP0035409

Secondary Accession Numbers

None

Natural Product Identification

Common Name

preschisanartanin A

Provided By

JEOL Database JEOL Logo

Description

preschisanartanin A is found in Schisandra arisanensis. preschisanartanin A was first documented in 2010 (Cheng, Y. -B., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120513D          

 82 88  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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    0.8486   -0.9823   -6.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059   -2.7280   -6.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899   -1.9725   -5.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7118   -1.2709   -5.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -3.0000   -6.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4019   -2.5156   -4.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5072   -1.0338   -3.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2582    0.0755   -3.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175    0.6601   -4.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8232    0.7751   -1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547    2.0284   -2.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2319    1.1909   -1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 23 16  1  0
 25 20  1  0
 27 28  1  1
 28 29  1  0
  5 13  1  0
 13 15  1  0
 15 23  1  0
 16 17  1  0
 29 31  1  0
 31 32  1  0
  6  5  1  0
  6  7  1  0
 40 82  1  6
 37 38  1  0
 37 77  1  1
 32 33  1  0
 34 35  1  6
  7  8  2  0
  8 10  1  0
 10 12  1  0
 12  6  1  0
 33 34  1  0
 10 11  2  0
 29 30  2  0
 41 42  2  0
 34 37  1  0
  6 47  1  1
 34 36  1  0
 20 19  1  0
 17 19  1  0
 32 27  1  0
 23 24  1  1
 27 25  1  0
  8  9  1  0
 40 39  1  0
 13 14  1  0
 38 39  1  0
 32 70  1  1
 37 27  1  0
 17 18  1  1
 15 16  1  0
 40 20  1  0
  5  4  1  0
 20 21  1  1
 25 26  1  0
 40 41  1  0
  4  2  1  0
 41 17  1  0
  2  1  1  0
 23 22  1  0
  2  3  2  0
 25 66  1  1
 38 78  1  0
 38 79  1  0
 39 80  1  0
 39 81  1  0
 31 68  1  0
 31 69  1  0
 35 71  1  0
 35 72  1  0
 35 73  1  0
 36 74  1  0
 36 75  1  0
 36 76  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 13 52  1  6
 15 56  1  1
 16 57  1  1
  5 46  1  6
  7 48  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
  9 49  1  0
  9 50  1  0
  9 51  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 18 58  1  0
 26 67  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
M  END


  Mrv1652306202120513D          

 82 88  0  0  0  0            999 V2000
   -1.8781    2.9808    3.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239    1.6210    4.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4789    0.7558    4.3697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3304    1.5207    4.6443 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777    0.2475    5.2135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0383    0.3124    6.7582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3652    0.7105    7.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2807    1.8305    8.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3273    2.6070    8.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309    2.2279    7.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5910    3.2118    8.5439 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8463    1.3097    7.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5339   -0.0032    4.7172 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2092   -1.1760    5.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5450   -0.2967    3.2239 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4984    0.8149    2.1944 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6021    0.7361    0.9951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7263    0.9449    1.3997 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514   -0.5655    0.3989 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5852   -0.5274   -0.6999 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0472   -0.5479   -0.1113 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1302   -1.0868    1.3197 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7718   -0.0196    2.3470 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9772    0.7079    2.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -1.8044   -1.5772 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3753   -1.8509   -2.5992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0391   -2.0498   -2.1663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0360   -1.8784   -1.1494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9220   -2.9094   -1.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818   -2.9739   -0.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769   -3.9177   -2.1903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1970   -3.4902   -2.6336 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0714   -3.5283   -4.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512   -2.2094   -4.6091 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9365   -1.9453   -5.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5223   -2.2422   -5.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4295   -1.2433   -3.4134 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2128    0.1354   -3.5716 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1145    0.9732   -2.3036 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3315    0.8248   -1.3895 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0474    1.6436   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310    2.8669   -0.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7860    2.9514    3.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489    3.2792    3.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0037    3.7031    4.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652   -0.5596    4.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2373   -0.6523    7.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2775    0.1635    7.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3126    2.1453    8.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1133    2.6676    9.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3813    3.6242    8.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1181    0.9041    4.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951   -2.0814    5.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1803   -1.4102    4.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901   -0.9481    6.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9560   -1.1845    3.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5127    1.8348    2.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330    0.3026    0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4896    0.4568   -0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -1.1488   -0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085   -1.9827    1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1585   -1.4211    1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5808    0.0329    3.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7047    1.5744    3.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6053    1.0764    2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5816   -2.6453   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071   -2.7559   -2.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5482   -4.9144   -1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3164   -3.8948   -2.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5501   -4.1704   -2.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8486   -0.9823   -6.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059   -2.7280   -6.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899   -1.9725   -5.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7118   -1.2709   -5.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -3.0000   -6.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4019   -2.5156   -4.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5072   -1.0338   -3.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2582    0.0755   -3.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175    0.6601   -4.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8232    0.7751   -1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547    2.0284   -2.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2319    1.1909   -1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0  0  0  0
 23 16  1  0  0  0  0
 25 20  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
  5 13  1  0  0  0  0
 13 15  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
 40 82  1  6  0  0  0
 37 38  1  0  0  0  0
 37 77  1  1  0  0  0
 32 33  1  0  0  0  0
 34 35  1  6  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
 10 12  1  0  0  0  0
 12  6  1  0  0  0  0
 33 34  1  0  0  0  0
 10 11  2  0  0  0  0
 29 30  2  0  0  0  0
 41 42  2  0  0  0  0
 34 37  1  0  0  0  0
  6 47  1  1  0  0  0
 34 36  1  0  0  0  0
 20 19  1  0  0  0  0
 17 19  1  0  0  0  0
 32 27  1  0  0  0  0
 23 24  1  1  0  0  0
 27 25  1  0  0  0  0
  8  9  1  0  0  0  0
 40 39  1  0  0  0  0
 13 14  1  0  0  0  0
 38 39  1  0  0  0  0
 32 70  1  1  0  0  0
 37 27  1  0  0  0  0
 17 18  1  1  0  0  0
 15 16  1  0  0  0  0
 40 20  1  0  0  0  0
  5  4  1  0  0  0  0
 20 21  1  1  0  0  0
 25 26  1  0  0  0  0
 40 41  1  0  0  0  0
  4  2  1  0  0  0  0
 41 17  1  0  0  0  0
  2  1  1  0  0  0  0
 23 22  1  0  0  0  0
  2  3  2  0  0  0  0
 25 66  1  1  0  0  0
 38 78  1  0  0  0  0
 38 79  1  0  0  0  0
 39 80  1  0  0  0  0
 39 81  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 36 74  1  0  0  0  0
 36 75  1  0  0  0  0
 36 76  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 13 52  1  6  0  0  0
 15 56  1  1  0  0  0
 16 57  1  1  0  0  0
  5 46  1  6  0  0  0
  7 48  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 18 58  1  0  0  0  0
 26 67  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035409

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]23O[C@](O[H])(C(=O)[C@]2([H])C([H])([H])C([H])([H])[C@@]2([H])C(O[C@]4([H])C([H])([H])C(=O)O[C@]124)(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])[C@]([H])([C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])OC(=O)C(=C2[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C3([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H40O11/c1-13-11-17(39-25(13)35)22(38-15(3)32)14(2)21-23-28(21,6)9-10-29-16(24(34)31(23,37)42-29)7-8-18-27(4,5)40-19-12-20(33)41-30(18,19)26(29)36/h11,14,16-19,21-23,26,36-37H,7-10,12H2,1-6H3/t14-,16-,17-,18-,19+,21-,22-,23-,26-,28+,29+,30+,31-/m0/s1

> <INCHI_KEY>
HDIWNHSQZDRDDE-JUYVAIAFSA-N

> <FORMULA>
C31H40O11

> <MOLECULAR_WEIGHT>
588.65

> <EXACT_MASS>
588.257062108

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
59.841880802588165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S)-2-[(1R,2S,3S,7R,10S,13R,15S,16S,17S,18R)-2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.0^{1,13}.0^{3,7}.0^{3,10}.0^{16,18}]henicosan-17-yl]-1-[(2S)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]propyl acetate

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
2.4335364513333344

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.164147185337118

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.098823899497383

> <JCHEM_PKA_STRONGEST_BASIC>
-3.772825389900519

> <JCHEM_POLAR_SURFACE_AREA>
154.89000000000001

> <JCHEM_REFRACTIVITY>
142.16580000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S)-2-[(1R,2S,3S,7R,10S,13R,15S,16S,17S,18R)-2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.0^{1,13}.0^{3,7}.0^{3,10}.0^{16,18}]henicosan-17-yl]-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 88  0  0  0  0  0  0  0  0999 V2000
   -1.8781    2.9808    3.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239    1.6210    4.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4789    0.7558    4.3697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3304    1.5207    4.6443 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777    0.2475    5.2135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0383    0.3124    6.7582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3652    0.7105    7.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2807    1.8305    8.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3273    2.6070    8.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309    2.2279    7.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5910    3.2118    8.5439 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8463    1.3097    7.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5339   -0.0032    4.7172 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2092   -1.1760    5.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5450   -0.2967    3.2239 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4984    0.8149    2.1944 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.5223   -2.2422   -5.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3315    0.8248   -1.3895 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.1310    2.8669   -0.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7860    2.9514    3.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489    3.2792    3.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0037    3.7031    4.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652   -0.5596    4.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2373   -0.6523    7.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2775    0.1635    7.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3126    2.1453    8.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1133    2.6676    9.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3813    3.6242    8.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1181    0.9041    4.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951   -2.0814    5.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1803   -1.4102    4.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901   -0.9481    6.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9560   -1.1845    3.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5127    1.8348    2.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330    0.3026    0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4896    0.4568   -0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -1.1488   -0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085   -1.9827    1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5808    0.0329    3.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7047    1.5744    3.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6053    1.0764    2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5816   -2.6453   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071   -2.7559   -2.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5482   -4.9144   -1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3164   -3.8948   -2.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5501   -4.1704   -2.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8486   -0.9823   -6.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059   -2.7280   -6.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899   -1.9725   -5.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7118   -1.2709   -5.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -3.0000   -6.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4019   -2.5156   -4.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5072   -1.0338   -3.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2582    0.0755   -3.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175    0.6601   -4.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8232    0.7751   -1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547    2.0284   -2.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2319    1.1909   -1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 23 16  1  0
 25 20  1  0
 27 28  1  1
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  1 43  1  0
  1 44  1  0
  1 45  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  C   UNK     0      -1.878   2.981   3.660  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.624   1.621   4.235  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.479   0.756   4.370  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.330   1.521   4.644  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.078   0.248   5.213  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.038   0.312   6.758  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.365   0.711   7.288  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.281   1.831   8.003  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.327   2.607   8.698  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.131   2.228   7.995  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.591   3.212   8.544  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.846   1.310   7.289  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.534  -0.003   4.717  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.209  -1.176   5.440  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.545  -0.297   3.224  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.498   0.815   2.194  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.602   0.736   0.995  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.726   0.945   1.400  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.651  -0.566   0.399  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.585  -0.527  -0.700  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.047  -0.548  -0.111  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.130  -1.087   1.320  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.772  -0.020   2.347  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.977   0.708   2.900  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.378  -1.804  -1.577  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.375  -1.851  -2.599  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.039  -2.050  -2.166  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.036  -1.878  -1.149  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.922  -2.909  -1.149  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.882  -2.974  -0.399  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.577  -3.918  -2.190  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.197  -3.490  -2.634  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.071  -3.528  -4.054  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.251  -2.209  -4.609  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.937  -1.945  -5.539  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.522  -2.242  -5.472  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.430  -1.243  -3.413  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.213   0.135  -3.572  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.115   0.973  -2.304  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.331   0.825  -1.389  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.047   1.644  -0.158  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.131   2.867  -0.124  0.00  0.00           O+0
HETATM   43  H   UNK     0      -2.786   2.951   3.051  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.049   3.279   3.013  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.004   3.703   4.470  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.565  -0.560   4.838  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.237  -0.652   7.198  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.277   0.164   7.093  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.313   2.145   8.577  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.113   2.668   9.770  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.381   3.624   8.298  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.118   0.904   4.910  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.595  -2.081   5.381  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.180  -1.410   4.991  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.390  -0.948   6.494  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.956  -1.185   3.003  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.513   1.835   2.571  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.233   0.303   0.872  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.490   0.457  -0.133  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.705  -1.149  -0.749  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.509  -1.983   1.435  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.159  -1.421   1.508  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.581   0.033   3.515  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.705   1.574   3.510  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.605   1.076   2.082  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.582  -2.645  -0.898  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.407  -2.756  -2.962  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.548  -4.914  -1.741  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.316  -3.895  -2.994  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.550  -4.170  -2.210  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.849  -0.982  -6.052  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.006  -2.728  -6.304  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.890  -1.972  -5.008  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.712  -1.271  -5.941  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.441  -3.000  -6.260  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.402  -2.516  -4.880  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.507  -1.034  -3.322  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.258   0.076  -3.890  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.318   0.660  -4.377  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.823   0.775  -1.770  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.055   2.028  -2.605  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.232   1.191  -1.895  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   13    6    4   46                                             
CONECT    6    5    7   12   47                                             
CONECT    7    6    8   48                                                  
CONECT    8    7   10    9                                                  
CONECT    9    8   49   50   51                                             
CONECT   10    8   12   11                                                  
CONECT   11   10                                                            
CONECT   12   10    6                                                       
CONECT   13    5   15   14   52                                             
CONECT   14   13   53   54   55                                             
CONECT   15   13   23   16   56                                             
CONECT   16   23   17   15   57                                             
CONECT   17   16   19   18   41                                             
CONECT   18   17   58                                                       
CONECT   19   20   17                                                       
CONECT   20   25   19   40   21                                             
CONECT   21   22   20   59   60                                             
CONECT   22   21   23   61   62                                             
CONECT   23   16   15   24   22                                             
CONECT   24   23   63   64   65                                             
CONECT   25   20   27   26   66                                             
CONECT   26   25   67                                                       
CONECT   27   28   32   25   37                                             
CONECT   28   27   29                                                       
CONECT   29   28   31   30                                                  
CONECT   30   29                                                            
CONECT   31   29   32   68   69                                             
CONECT   32   31   33   27   70                                             
CONECT   33   32   34                                                       
CONECT   34   35   33   37   36                                             
CONECT   35   34   71   72   73                                             
CONECT   36   34   74   75   76                                             
CONECT   37   38   77   34   27                                             
CONECT   38   37   39   78   79                                             
CONECT   39   40   38   80   81                                             
CONECT   40   82   39   20   41                                             
CONECT   41   42   40   17                                                  
CONECT   42   41                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    5                                                            
CONECT   47    6                                                            
CONECT   48    7                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   18                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   24                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   31                                                            
CONECT   69   31                                                            
CONECT   70   32                                                            
CONECT   71   35                                                            
CONECT   72   35                                                            
CONECT   73   35                                                            
CONECT   74   36                                                            
CONECT   75   36                                                            
CONECT   76   36                                                            
CONECT   77   37                                                            
CONECT   78   38                                                            
CONECT   79   38                                                            
CONECT   80   39                                                            
CONECT   81   39                                                            
CONECT   82   40                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  176    0
END

RDKit          3D

82 88  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₀O₁₁

Average Mass

588.6500 Da

Monoisotopic Mass

588.25706 Da

IUPAC Name

(1S,2S)-2-[(1R,2S,3S,7R,10S,13R,15S,16S,17S,18R)-2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.0^{1,13}.0^{3,7}.0^{3,10}.0^{16,18}]henicosan-17-yl]-1-[(2S)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]propyl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@]23O[C@](O[H])(C(=O)[C@]2([H])C([H])([H])C([H])([H])[C@@]2([H])C(O[C@]4([H])C([H])([H])C(=O)O[C@]124)(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])[C@]([H])([C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])OC(=O)C(=C2[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C3([H])[H]

InChI Identifier

InChI=1S/C31H40O11/c1-13-11-17(39-25(13)35)22(38-15(3)32)14(2)21-23-28(21,6)9-10-29-16(24(34)31(23,37)42-29)7-8-18-27(4,5)40-19-12-20(33)41-30(18,19)26(29)36/h11,14,16-19,21-23,26,36-37H,7-10,12H2,1-6H3/t14-,16-,17-,18-,19+,21-,22-,23-,26-,28+,29+,30+,31-/m0/s1

InChI Key

HDIWNHSQZDRDDE-JUYVAIAFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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 arisanensis	JEOL database	Cheng, Y. -B., et al, J. Nat. Prod. 73, 1228 (2010)

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	1.93	ALOGPS
logP	2.43	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	10.1	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	154.89 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	142.17 m³·mol⁻¹	ChemAxon
Polarizability	59.84 Å³	ChemAxon
Number of Rings	7	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

Cheng, Y. -B., et al. (2010). Cheng, Y. -B., et al, J. Nat. Prod. 73, 1228 (2010). J. Nat. Prod..

Showing NP-Card for preschisanartanin A (NP0035409)

MOL for NP0035409 (preschisanartanin A)

3D MOL for NP0035409 (preschisanartanin A)

3D SDF for NP0035409 (preschisanartanin A)

3D-SDF for NP0035409 (preschisanartanin A)

PDB for NP0035409 (preschisanartanin A)

3D PDB for NP0035409 (preschisanartanin A)

SMILES for NP0035409 (preschisanartanin A)

INCHI for NP0035409 (preschisanartanin A)

Structure for NP0035409 (preschisanartanin A)

3D Structure for NP0035409 (preschisanartanin A)