NP-MRD: Showing NP-Card for schindilactone K (NP0042863)

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Record Information

Version

1.0

Created at

2021-06-21 00:25:22 UTC

Updated at

2021-06-30 00:18:13 UTC

NP-MRD ID

NP0042863

Secondary Accession Numbers

None

Natural Product Identification

Common Name

schindilactone K

Provided By

JEOL Database JEOL Logo

Description

schindilactone K 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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 38 73  1  1
 30 35  1  0
  5  6  1  1
 35 33  1  0
 39 74  1  1
 33 32  1  0
 22 63  1  6
  9 40  1  0
 32 31  1  0
 28 29  1  1
 38 31  1  0
 31 68  1  1
 30 29  1  0
 22 11  1  0
 30 67  1  6
 39 28  1  0
 35 37  1  1
 10 52  1  0
 10 53  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
  8 50  1  0
  8 51  1  0
  7 48  1  0
  7 49  1  0
  2 44  1  1
 15 54  1  0
 15 55  1  0
 17 56  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 21 62  1  0
 36 69  1  0
 36 70  1  0
 36 71  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  6 45  1  0
  6 46  1  0
  6 47  1  0
 37 72  1  0
M  END


  Mrv1652306212102253D          

 74 81  0  0  0  0            999 V2000
   -0.2665   -1.5936    3.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3294   -0.2525    4.1043 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6744    0.7194    3.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8744    0.4789    3.4485 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0478    2.0381    3.0914 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2771    3.0395    4.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191    2.6097    1.8229 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9001    1.6802    0.6073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3733    1.1051   -0.0547 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0572    0.0918   -1.1416 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0138   -0.3075   -2.1747 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2207   -0.6696   -1.4813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4776   -1.9953   -1.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4164   -2.5531   -1.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4668   -2.6806   -2.4634 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6391   -1.5432   -3.0063 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7408   -1.8565   -2.9518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9671   -1.2653   -4.3654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8777    0.1589   -4.5623 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5643    0.5281   -4.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7981    0.5133   -5.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3833    0.7553   -3.2375 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9330    2.1969   -2.9602 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5633    2.7095   -1.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955    2.1924   -0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174    2.4705    0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7597    3.4944    0.8650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914    1.2719    1.6329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2924    0.7114    1.7076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3723   -0.4936    2.4674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9243   -0.2712    3.9005 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0262    0.4495    4.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1782    0.0322    3.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3013    0.3096    4.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8379   -0.8725    2.6811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7388   -0.6171    1.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9349   -2.2444    3.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6477    0.5508    4.0663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4623    1.6751    3.0094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0922    0.3831    0.9663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534   -1.5128    2.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9780   -2.3080    3.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322   -2.0326    3.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598   -0.4104    5.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2154    3.9954    4.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1040    2.6675    5.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3458    3.2361    4.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2023    3.5273    1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336    2.9380    2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4710    2.2375   -0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441    0.8456    0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412    0.4634   -1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730   -0.8198   -0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815   -3.3555   -1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758   -3.2374   -3.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8497   -2.6554   -3.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484    1.5777   -5.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183   -0.0941   -5.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596    0.3601   -4.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8227    0.1727   -5.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736    0.0073   -6.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8188    1.5914   -5.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4837    0.7786   -3.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565    2.2893   -2.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419    2.8439   -3.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    3.4569   -1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8107   -1.2901    1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462   -1.2090    4.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7614   -0.9549    1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7910    0.4442    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3902   -1.1807    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8790   -2.4216    3.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7232    1.0558    5.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0682    2.5299    3.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 26  1  0  0  0  0
 26 25  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 16 11  1  0  0  0  0
  5 39  1  0  0  0  0
  9 10  1  6  0  0  0
 22 23  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 25 24  2  0  0  0  0
 13 14  2  0  0  0  0
 39 38  1  0  0  0  0
 16 17  1  6  0  0  0
 38  2  1  0  0  0  0
 19 20  1  6  0  0  0
  2  3  1  0  0  0  0
 19 21  1  0  0  0  0
  3  5  1  0  0  0  0
 26 27  2  0  0  0  0
 31 30  1  0  0  0  0
 28 40  1  0  0  0  0
 23 24  1  0  0  0  0
 35 36  1  0  0  0  0
 25  9  1  0  0  0  0
 33 34  2  0  0  0  0
  9  8  1  0  0  0  0
  3  4  2  0  0  0  0
  8  7  1  0  0  0  0
  2  1  1  0  0  0  0
  7  5  1  0  0  0  0
 38 73  1  1  0  0  0
 30 35  1  0  0  0  0
  5  6  1  1  0  0  0
 35 33  1  0  0  0  0
 39 74  1  1  0  0  0
 33 32  1  0  0  0  0
 22 63  1  6  0  0  0
  9 40  1  0  0  0  0
 32 31  1  0  0  0  0
 28 29  1  1  0  0  0
 38 31  1  0  0  0  0
 31 68  1  1  0  0  0
 30 29  1  0  0  0  0
 22 11  1  0  0  0  0
 30 67  1  6  0  0  0
 39 28  1  0  0  0  0
 35 37  1  1  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 23 64  1  0  0  0  0
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 24 66  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
  2 44  1  1  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
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 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
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 21 62  1  0  0  0  0
 36 69  1  0  0  0  0
 36 70  1  0  0  0  0
 36 71  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
 37 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042863

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12OC(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C4C(=O)[C@]56O[C@@]4(C([H])([H])C([H])([H])[C@@]4(C(=O)[C@]([H])(C([H])([H])[H])[C@]([H])([C@@]7([H])OC(=O)[C@@](O[H])(C([H])([H])[H])[C@@]7([H])O5)[C@]64[H])C([H])([H])[H])C([H])([H])[C@]13OC(=O)C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O11/c1-12-16-17-21(25(5,34)22(33)36-17)38-29-18(16)24(4,19(12)31)8-9-26(40-29)11-27-14(7-6-13(26)20(29)32)23(2,3)39-28(27,35)10-15(30)37-27/h6,12,14,16-18,21,34-35H,7-11H2,1-5H3/t12-,14+,16-,17-,18+,21+,24+,25-,26+,27-,28-,29+/m1/s1

> <INCHI_KEY>
AHBDVZCKXAMRQQ-IJQMCJNZSA-N

> <FORMULA>
C29H34O11

> <MOLECULAR_WEIGHT>
558.58

> <EXACT_MASS>
558.210111915

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
54.80314820902521

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,7R,10S,15S,17S,18R,21R,22S,23R,25S,29S)-7,18-dihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1^{15,22}.0^{1,13}.0^{3,7}.0^{3,10}.0^{17,21}.0^{25,29}]nonacos-12-ene-5,14,19,24-tetrone

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
2.1846968870000003

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.61361809869351

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.605607943525454

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9578190605631263

> <JCHEM_POLAR_SURFACE_AREA>
154.89

> <JCHEM_REFRACTIVITY>
132.0705

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,7R,10S,15S,17S,18R,21R,22S,23R,25S,29S)-7,18-dihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1^{15,22}.0^{1,13}.0^{3,7}.0^{3,10}.0^{17,21}.0^{25,29}]nonacos-12-ene-5,14,19,24-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 81  0  0  0  0  0  0  0  0999 V2000
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   -0.3294   -0.2525    4.1043 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6744    0.7194    3.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8744    0.4789    3.4485 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0478    2.0381    3.0914 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2771    3.0395    4.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191    2.6097    1.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9001    1.6802    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733    1.1051   -0.0547 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0572    0.0918   -1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138   -0.3075   -2.1747 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.3013    0.3096    4.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8379   -0.8725    2.6811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7388   -0.6171    1.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4623    1.6751    3.0094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0922    0.3831    0.9663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534   -1.5128    2.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3458    3.2361    4.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2023    3.5273    1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336    2.9380    2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4710    2.2375   -0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441    0.8456    0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412    0.4634   -1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730   -0.8198   -0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815   -3.3555   -1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758   -3.2374   -3.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8497   -2.6554   -3.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484    1.5777   -5.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183   -0.0941   -5.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596    0.3601   -4.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8227    0.1727   -5.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736    0.0073   -6.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8188    1.5914   -5.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4837    0.7786   -3.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565    2.2893   -2.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419    2.8439   -3.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    3.4569   -1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8107   -1.2901    1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462   -1.2090    4.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7614   -0.9549    1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3902   -1.1807    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7232    1.0558    5.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0682    2.5299    3.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 26  1  0
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 37 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      -0.267  -1.594   3.391  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.329  -0.253   4.104  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.674   0.719   3.524  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.874   0.479   3.449  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.048   2.038   3.091  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.277   3.039   4.245  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.719   2.610   1.823  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.900   1.680   0.607  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.373   1.105  -0.055  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.057   0.092  -1.142  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.014  -0.308  -2.175  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.221  -0.670  -1.481  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.478  -1.995  -1.609  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.416  -2.553  -1.062  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.467  -2.681  -2.463  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.639  -1.543  -3.006  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.741  -1.857  -2.952  0.00  0.00           O+0
HETATM   18  O   UNK     0      -0.967  -1.265  -4.365  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.878   0.159  -4.562  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.564   0.528  -4.934  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.798   0.513  -5.733  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.383   0.755  -3.237  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.933   2.197  -2.960  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.563   2.709  -1.704  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.296   2.192  -0.499  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.117   2.470   0.694  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.760   3.494   0.865  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.991   1.272   1.633  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.292   0.711   1.708  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.372  -0.494   2.467  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.924  -0.271   3.901  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.026   0.450   4.481  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.178   0.032   3.863  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.301   0.310   4.256  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.838  -0.873   2.681  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.739  -0.617   1.482  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.935  -2.244   3.076  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.648   0.551   4.066  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.462   1.675   3.009  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.092   0.383   0.966  0.00  0.00           O+0
HETATM   41  H   UNK     0      -0.453  -1.513   2.319  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.978  -2.308   3.814  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.732  -2.033   3.499  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.060  -0.410   5.156  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.215   3.995   4.035  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.104   2.668   5.202  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.346   3.236   4.391  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.202   3.527   1.516  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.734   2.938   2.093  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.471   2.237  -0.149  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.544   0.846   0.912  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.941   0.463  -1.675  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.373  -0.820  -0.614  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.882  -3.356  -1.832  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.976  -3.237  -3.255  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.850  -2.655  -3.498  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.648   1.578  -5.234  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.918  -0.094  -5.764  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.260   0.360  -4.106  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.823   0.173  -5.545  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.474   0.007  -6.650  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.819   1.591  -5.921  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.484   0.779  -3.293  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.157   2.289  -2.891  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.242   2.844  -3.790  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.350   3.457  -1.805  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.811  -1.290   1.969  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.846  -1.209   4.464  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.761  -0.955   1.686  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.791   0.444   1.218  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.390  -1.181   0.610  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.879  -2.422   3.250  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.723   1.056   5.042  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.068   2.530   3.344  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2   38    3    1   44                                             
CONECT    3    2    5    4                                                  
CONECT    4    3                                                            
CONECT    5   39    3    7    6                                             
CONECT    6    5   45   46   47                                             
CONECT    7    8    5   48   49                                             
CONECT    8    9    7   50   51                                             
CONECT    9   10   25    8   40                                             
CONECT   10    9   11   52   53                                             
CONECT   11   16   10   12   22                                             
CONECT   12   11   13                                                       
CONECT   13   12   15   14                                                  
CONECT   14   13                                                            
CONECT   15   13   16   54   55                                             
CONECT   16   18   11   15   17                                             
CONECT   17   16   56                                                       
CONECT   18   16   19                                                       
CONECT   19   18   22   20   21                                             
CONECT   20   19   57   58   59                                             
CONECT   21   19   60   61   62                                             
CONECT   22   19   23   63   11                                             
CONECT   23   22   24   64   65                                             
CONECT   24   25   23   66                                                  
CONECT   25   26   24    9                                                  
CONECT   26   28   25   27                                                  
CONECT   27   26                                                            
CONECT   28   26   40   29   39                                             
CONECT   29   28   30                                                       
CONECT   30   31   35   29   67                                             
CONECT   31   30   32   38   68                                             
CONECT   32   33   31                                                       
CONECT   33   34   35   32                                                  
CONECT   34   33                                                            
CONECT   35   36   30   33   37                                             
CONECT   36   35   69   70   71                                             
CONECT   37   35   72                                                       
CONECT   38   39    2   73   31                                             
CONECT   39    5   38   74   28                                             
CONECT   40   28    9                                                       
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    6                                                            
CONECT   46    6                                                            
CONECT   47    6                                                            
CONECT   48    7                                                            
CONECT   49    7                                                            
CONECT   50    8                                                            
CONECT   51    8                                                            
CONECT   52   10                                                            
CONECT   53   10                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   17                                                            
CONECT   57   20                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   30                                                            
CONECT   68   31                                                            
CONECT   69   36                                                            
CONECT   70   36                                                            
CONECT   71   36                                                            
CONECT   72   37                                                            
CONECT   73   38                                                            
CONECT   74   39                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  162    0
END

RDKit          3D

74 81  0  0  0  0  0  0  0  0999 V2000
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   -0.3294   -0.2525    4.1043 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.8744    0.4789    3.4485 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0478    2.0381    3.0914 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2771    3.0395    4.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191    2.6097    1.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9001    1.6802    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733    1.1051   -0.0547 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0572    0.0918   -1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138   -0.3075   -2.1747 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.7597    3.4944    0.8650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914    1.2719    1.6329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2924    0.7114    1.7076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3723   -0.4936    2.4674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9243   -0.2712    3.9005 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0262    0.4495    4.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1782    0.0322    3.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3013    0.3096    4.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8379   -0.8725    2.6811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7388   -0.6171    1.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9349   -2.2444    3.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6477    0.5508    4.0663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4623    1.6751    3.0094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0922    0.3831    0.9663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534   -1.5128    2.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9780   -2.3080    3.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322   -2.0326    3.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598   -0.4104    5.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2154    3.9954    4.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1040    2.6675    5.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3458    3.2361    4.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2023    3.5273    1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336    2.9380    2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4710    2.2375   -0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441    0.8456    0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412    0.4634   -1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730   -0.8198   -0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815   -3.3555   -1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758   -3.2374   -3.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8497   -2.6554   -3.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484    1.5777   -5.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183   -0.0941   -5.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596    0.3601   -4.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8227    0.1727   -5.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736    0.0073   -6.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8188    1.5914   -5.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4837    0.7786   -3.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565    2.2893   -2.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419    2.8439   -3.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    3.4569   -1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8107   -1.2901    1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462   -1.2090    4.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7614   -0.9549    1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7910    0.4442    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3902   -1.1807    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8790   -2.4216    3.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7232    1.0558    5.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0682    2.5299    3.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 26  1  0
 26 25  1  0
 16 18  1  0
 18 19  1  0
 19 22  1  0
 16 11  1  0
  5 39  1  0
  9 10  1  6
 22 23  1  0
 11 10  1  0
 11 12  1  1
 12 13  1  0
 13 15  1  0
 15 16  1  0
 25 24  2  0
 13 14  2  0
 39 38  1  0
 16 17  1  6
 38  2  1  0
 19 20  1  6
  2  3  1  0
 19 21  1  0
  3  5  1  0
 26 27  2  0
 31 30  1  0
 28 40  1  0
 23 24  1  0
 35 36  1  0
 25  9  1  0
 33 34  2  0
  9  8  1  0
  3  4  2  0
  8  7  1  0
  2  1  1  0
  7  5  1  0
 38 73  1  1
 30 35  1  0
  5  6  1  1
 35 33  1  0
 39 74  1  1
 33 32  1  0
 22 63  1  6
  9 40  1  0
 32 31  1  0
 28 29  1  1
 38 31  1  0
 31 68  1  1
 30 29  1  0
 22 11  1  0
 30 67  1  6
 39 28  1  0
 35 37  1  1
 10 52  1  0
 10 53  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
  8 50  1  0
  8 51  1  0
  7 48  1  0
  7 49  1  0
  2 44  1  1
 15 54  1  0
 15 55  1  0
 17 56  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 21 62  1  0
 36 69  1  0
 36 70  1  0
 36 71  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  6 45  1  0
  6 46  1  0
  6 47  1  0
 37 72  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₄O₁₁

Average Mass

558.5800 Da

Monoisotopic Mass

558.21011 Da

IUPAC Name

(1S,3R,7R,10S,15S,17S,18R,21R,22S,23R,25S,29S)-7,18-dihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1^{15,22}.0^{1,13}.0^{3,7}.0^{3,10}.0^{17,21}.0^{25,29}]nonacos-12-ene-5,14,19,24-tetrone

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]12OC(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C4C(=O)[C@]56O[C@@]4(C([H])([H])C([H])([H])[C@@]4(C(=O)[C@]([H])(C([H])([H])[H])[C@]([H])([C@@]7([H])OC(=O)[C@@](O[H])(C([H])([H])[H])[C@@]7([H])O5)[C@]64[H])C([H])([H])[H])C([H])([H])[C@]13OC(=O)C2([H])[H]

InChI Identifier

InChI=1S/C29H34O11/c1-12-16-17-21(25(5,34)22(33)36-17)38-29-18(16)24(4,19(12)31)8-9-26(40-29)11-27-14(7-6-13(26)20(29)32)23(2,3)39-28(27,35)10-15(30)37-27/h6,12,14,16-18,21,34-35H,7-11H2,1-5H3/t12-,14+,16-,17-,18+,21+,24+,25-,26+,27-,28-,29+/m1/s1

InChI Key

AHBDVZCKXAMRQQ-IJQMCJNZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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	1.83	ALOGPS
logP	2.18	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	10.61	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	154.89 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	132.07 m³·mol⁻¹	ChemAxon
Polarizability	54.8 Å³	ChemAxon
Number of Rings	8	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 schindilactone K (NP0042863)

MOL for NP0042863 (schindilactone K)

3D MOL for NP0042863 (schindilactone K)

3D SDF for NP0042863 (schindilactone K)

3D-SDF for NP0042863 (schindilactone K)

PDB for NP0042863 (schindilactone K)

3D PDB for NP0042863 (schindilactone K)

SMILES for NP0042863 (schindilactone K)

INCHI for NP0042863 (schindilactone K)

Structure for NP0042863 (schindilactone K)

3D Structure for NP0042863 (schindilactone K)