NP-MRD: Showing NP-Card for schilancitrilactone A (NP0041444)

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Record Information

Version

2.0

Created at

2021-06-20 23:21:29 UTC

Updated at

2021-06-30 00:15:57 UTC

NP-MRD ID

NP0041444

Secondary Accession Numbers

None

Natural Product Identification

Common Name

schilancitrilactone A

Provided By

JEOL Database JEOL Logo

Description

Schilancitrilactone A belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. schilancitrilactone A is found in Schisandra lancifolia. schilancitrilactone A was first documented in 2017 (PMID: 29081957). Based on a literature review very few articles have been published on Schilancitrilactone A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101213D          

 75 81  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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  2 38  1  0
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 17 19  1  0
  6  7  1  0
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 13 14  1  6
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 15 13  1  0
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  2  1  1  0
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 31 20  1  0
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 19 58  1  0
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 14 51  1  0
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 18 57  1  0
 28 63  1  0
 28 64  1  0
 28 65  1  0
 30 68  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
M  END


  Mrv1652306212101213D          

 75 81  0  0  0  0            999 V2000
   -5.2374   -7.2788    2.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3201   -6.1221    2.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1336   -5.9452    3.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6631   -4.6420    3.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029   -4.1065    3.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303   -2.6985    3.1214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0280   -1.9105    4.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3645   -2.6248    2.4254 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3339   -3.3122    3.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089   -4.4692    2.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4530   -5.2945    3.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -4.6026    1.2927 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5439   -3.1935    1.0068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7170   -3.2757    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701   -2.2947    0.4095 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4505   -1.5583   -0.9245 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0978   -0.1035   -0.5720 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2973   -0.0634   -0.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652    0.8310   -1.7570 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3042    2.3295   -1.4149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0342    2.6633   -1.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8869    3.5374   -2.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1926    3.4059   -3.2403 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5563    3.1911   -2.6343 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0899    4.4424   -2.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5317    4.3308   -0.8183 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9892    4.8046   -0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6541    5.3117    0.0023 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7704    6.6420   -0.5011 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873    2.8605   -0.3631 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5486    1.9902   -0.2271 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3493    0.6203    0.4519 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9014    0.1702    0.7060 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8732   -1.1807    1.4393 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7537   -1.2462    2.3214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5853   -3.9749    2.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6110   -4.8683    2.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6210   -4.6619    1.4267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2026   -7.0015    3.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4086   -7.6415    1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7041   -2.0253   -1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5401    0.8460   -0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101    0.6148   -2.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0543    2.6296   -3.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0743    4.4052   -3.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2734    2.7679   -3.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6202    4.1757   -1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0853    5.8162   -1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3977    4.8108    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505    5.3191    1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5946    5.0464   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847    6.5661   -1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158    2.9005    0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0101    1.8397   -1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2993    2.5196    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611    0.6621    1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934   -0.1388   -0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3909    0.9086    1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762   -1.3429    2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0  0  0  0
 19 20  1  0  0  0  0
 35 36  1  0  0  0  0
  8 36  1  6  0  0  0
 17 34  1  0  0  0  0
 12 10  1  0  0  0  0
 10  9  1  0  0  0  0
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 33 32  1  0  0  0  0
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 32 31  1  0  0  0  0
  8  6  1  0  0  0  0
 20 25  1  0  0  0  0
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  4  3  1  0  0  0  0
 26 27  1  0  0  0  0
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 34 33  1  0  0  0  0
 20 21  1  1  0  0  0
  3  2  2  0  0  0  0
  2 38  1  0  0  0  0
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 37  4  1  0  0  0  0
 17 19  1  0  0  0  0
  6  7  1  0  0  0  0
 25 24  1  0  0  0  0
 13 14  1  6  0  0  0
 34 35  1  0  0  0  0
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 31 20  1  0  0  0  0
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 30 68  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041444

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1(O[C@]2([H])C([H])([H])C(=O)O[C@@]22C([H])([H])[C@@]3(O[H])C([H])([H])[C@@]4([H])[C@]([H])(O[C@@]5(OC(=O)C([H])([H])[C@]45C([H])([H])[H])[C@@]([H])(C(\[H])=C4/OC(=O)C(=C4[H])C([H])([H])[H])C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]12[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O10/c1-14-7-16(35-24(14)33)8-15(2)29-25(3,11-22(32)38-29)18-10-27(34)12-28-19(6-5-17(27)23(18)39-29)26(4,13-30)36-20(28)9-21(31)37-28/h7-8,15,17-20,23,30,34H,5-6,9-13H2,1-4H3/b16-8-/t15-,17-,18+,19+,20-,23-,25-,26+,27+,28-,29+/m1/s1

> <INCHI_KEY>
AHQDFOOWIZGTOV-GFJSZWIKSA-N

> <FORMULA>
C29H36O10

> <MOLECULAR_WEIGHT>
544.597

> <EXACT_MASS>
544.230847359

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
56.21127988801737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,7R,9R,10S,13R,14S,16R,20R,21R)-1-hydroxy-9-(hydroxymethyl)-9,20-dimethyl-16-[(2R)-1-[(2Z)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]propan-2-yl]-4,8,15,17-tetraoxahexacyclo[11.9.0.0^{3,7}.0^{3,10}.0^{14,21}.0^{16,20}]docosane-5,18-dione

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
1.332148239666667

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.65929194378672

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.057211665069268

> <JCHEM_PKA_STRONGEST_BASIC>
-3.078302524635519

> <JCHEM_POLAR_SURFACE_AREA>
137.82000000000002

> <JCHEM_REFRACTIVITY>
134.54920000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,7R,9R,10S,13R,14S,16R,20R,21R)-1-hydroxy-9-(hydroxymethyl)-9,20-dimethyl-16-[(2R)-1-[(2Z)-4-methyl-5-oxofuran-2-ylidene]propan-2-yl]-4,8,15,17-tetraoxahexacyclo[11.9.0.0^{3,7}.0^{3,10}.0^{14,21}.0^{16,20}]docosane-5,18-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 81  0  0  0  0  0  0  0  0999 V2000
   -5.2374   -7.2788    2.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3201   -6.1221    2.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1336   -5.9452    3.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6631   -4.6420    3.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029   -4.1065    3.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303   -2.6985    3.1214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0280   -1.9105    4.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3645   -2.6248    2.4254 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3339   -3.3122    3.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6072   -6.6667    3.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8498   -4.6938    4.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567   -2.1916    2.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0106   -1.9552    4.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890   -2.3053    5.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8018   -0.8526    4.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7816   -4.9429    0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542   -5.3387    1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4889   -3.6643   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125   -2.3087    0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527   -3.9656    0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037   -2.8634    0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041   -2.0253   -1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983   -1.5856   -1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    0.8460   -0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101    0.6148   -2.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354    0.5991   -2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543    2.6296   -3.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0743    4.4052   -3.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2734    2.7679   -3.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6202    4.1757   -1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0853    5.8162   -1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3977    4.8108    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505    5.3191    1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5946    5.0464   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847    6.5661   -1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158    2.9005    0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0101    1.8397   -1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2993    2.5196    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611    0.6621    1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934   -0.1388   -0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3909    0.9086    1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762   -1.3429    2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 19 20  1  0
 35 36  1  0
  8 36  1  6
 17 34  1  0
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 10  9  1  0
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 33 32  1  0
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  2 38  1  0
 38 37  1  0
 37  4  1  0
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  6  7  1  0
 25 24  1  0
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 22 23  2  0
 25 62  1  6
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 15 13  1  0
 29 30  1  0
 16 17  1  0
  2  1  1  0
 13  8  1  0
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  1 40  1  0
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  1 42  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      -5.237  -7.279   2.795  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.320  -6.122   2.787  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.134  -5.945   3.356  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.663  -4.642   3.044  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.503  -4.106   3.443  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.030  -2.699   3.121  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.028  -1.911   4.444  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.365  -2.625   2.425  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334  -3.312   3.238  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.709  -4.469   2.633  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.453  -5.295   3.137  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.060  -4.603   1.293  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.544  -3.193   1.007  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.717  -3.276   0.147  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.670  -2.295   0.410  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.450  -1.558  -0.925  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.098  -0.104  -0.572  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.297  -0.063  -0.281  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.365   0.831  -1.757  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.304   2.329  -1.415  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.034   2.663  -1.011  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.705   3.239  -2.054  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.887   3.537  -2.013  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.193   3.406  -3.240  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.556   3.191  -2.634  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.090   4.442  -2.193  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.532   4.331  -0.818  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.989   4.805  -0.796  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.654   5.312   0.002  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.770   6.642  -0.501  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.287   2.861  -0.363  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.549   1.990  -0.227  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.349   0.620   0.452  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.901   0.170   0.706  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.873  -1.181   1.439  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.754  -1.246   2.321  0.00  0.00           O+0
HETATM   37  O   UNK     0      -3.585  -3.975   2.253  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.611  -4.868   2.079  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.621  -4.662   1.427  0.00  0.00           O+0
HETATM   40  H   UNK     0      -6.203  -7.002   3.230  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.409  -7.641   1.777  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.829  -8.107   3.383  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.607  -6.667   3.963  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.850  -4.694   4.088  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.757  -2.192   2.474  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.011  -1.955   4.928  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.289  -2.305   5.150  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.802  -0.853   4.275  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.782  -4.943   0.545  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.254  -5.339   1.381  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.489  -3.664  -0.851  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.212  -2.309   0.043  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.453  -3.966   0.567  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.604  -2.863   0.308  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.704  -2.025  -1.570  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.398  -1.586  -1.479  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.540   0.846  -0.019  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.610   0.615  -2.526  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.335   0.599  -2.213  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.054   2.630  -3.970  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.074   4.405  -3.666  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.273   2.768  -3.345  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.620   4.176  -1.434  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.085   5.816  -1.207  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.398   4.811   0.219  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.950   5.319   1.056  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.595   5.046  -0.056  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.685   6.566  -1.471  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.816   2.901   0.627  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.010   1.840  -1.211  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.299   2.520   0.372  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.861   0.662   1.423  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.893  -0.139  -0.124  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.391   0.909   1.336  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.776  -1.343   2.040  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    3   38    1                                                  
CONECT    3    4    2   43                                                  
CONECT    4    5    3   37                                                  
CONECT    5    6    4   44                                                  
CONECT    6    8    5    7   45                                             
CONECT    7    6   46   47   48                                             
CONECT    8   36    9    6   13                                             
CONECT    9   10    8                                                       
CONECT   10   12    9   11                                                  
CONECT   11   10                                                            
CONECT   12   13   10   49   50                                             
CONECT   13   12   14   15    8                                             
CONECT   14   13   51   52   53                                             
CONECT   15   35   16   13   54                                             
CONECT   16   15   17   55   56                                             
CONECT   17   34   19   18   16                                             
CONECT   18   17   57                                                       
CONECT   19   20   17   58   59                                             
CONECT   20   19   25   21   31                                             
CONECT   21   20   22                                                       
CONECT   22   24   21   23                                                  
CONECT   23   22                                                            
CONECT   24   25   22   60   61                                             
CONECT   25   20   26   24   62                                             
CONECT   26   25   27                                                       
CONECT   27   26   31   29   28                                             
CONECT   28   27   63   64   65                                             
CONECT   29   27   30   66   67                                             
CONECT   30   29   68                                                       
CONECT   31   32   27   69   20                                             
CONECT   32   33   31   70   71                                             
CONECT   33   32   34   72   73                                             
CONECT   34   17   33   35   74                                             
CONECT   35   36   34   15   75                                             
CONECT   36   35    8                                                       
CONECT   37   38    4                                                       
CONECT   38    2   37   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   12                                                            
CONECT   50   12                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   19                                                            
CONECT   60   24                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   28                                                            
CONECT   64   28                                                            
CONECT   65   28                                                            
CONECT   66   29                                                            
CONECT   67   29                                                            
CONECT   68   30                                                            
CONECT   69   31                                                            
CONECT   70   32                                                            
CONECT   71   32                                                            
CONECT   72   33                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  162    0
END

RDKit          3D

75 81  0  0  0  0  0  0  0  0999 V2000
   -5.2374   -7.2788    2.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3201   -6.1221    2.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1336   -5.9452    3.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6631   -4.6420    3.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029   -4.1065    3.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303   -2.6985    3.1214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0280   -1.9105    4.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3645   -2.6248    2.4254 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3339   -3.3122    3.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089   -4.4692    2.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4530   -5.2945    3.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -4.6026    1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5439   -3.1935    1.0068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7170   -3.2757    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701   -2.2947    0.4095 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4505   -1.5583   -0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0978   -0.1035   -0.5720 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2973   -0.0634   -0.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652    0.8310   -1.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042    2.3295   -1.4149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0342    2.6633   -1.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7054    3.2388   -2.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8869    3.5374   -2.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1926    3.4059   -3.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5563    3.1911   -2.6343 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0899    4.4424   -2.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5317    4.3308   -0.8183 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9892    4.8046   -0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6541    5.3117    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7704    6.6420   -0.5011 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873    2.8605   -0.3631 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5486    1.9902   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3493    0.6203    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9014    0.1702    0.7060 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8732   -1.1807    1.4393 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7537   -1.2462    2.3214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5853   -3.9749    2.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6110   -4.8683    2.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6210   -4.6619    1.4267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2026   -7.0015    3.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4086   -7.6415    1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8286   -8.1070    3.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072   -6.6667    3.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8498   -4.6938    4.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567   -2.1916    2.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0106   -1.9552    4.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890   -2.3053    5.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8018   -0.8526    4.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7816   -4.9429    0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542   -5.3387    1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4889   -3.6643   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125   -2.3087    0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527   -3.9656    0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037   -2.8634    0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041   -2.0253   -1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983   -1.5856   -1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    0.8460   -0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101    0.6148   -2.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354    0.5991   -2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543    2.6296   -3.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0743    4.4052   -3.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2734    2.7679   -3.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6202    4.1757   -1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0853    5.8162   -1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3977    4.8108    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505    5.3191    1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5946    5.0464   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847    6.5661   -1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158    2.9005    0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0101    1.8397   -1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2993    2.5196    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611    0.6621    1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934   -0.1388   -0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3909    0.9086    1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762   -1.3429    2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 19 20  1  0
 35 36  1  0
  8 36  1  6
 17 34  1  0
 12 10  1  0
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  8  9  1  0
 33 32  1  0
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  1 40  1  0
  1 41  1  0
  1 42  1  0
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,9R,10S,13R,14S,16R,20R,21R)-1-hydroxy-9-(hydroxymethyl)-9,20-dimethyl-16-[(2R)-1-[(2Z)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]propan-2-yl]-4,8,15,17-tetraoxahexacyclo[11.9.0.0^{3,7}.0^{3,10}.0^{14,21}.0^{16,20}]docosane-5,18-dione

Traditional Name

(1S,3R,7R,9R,10S,13R,14S,16R,20R,21R)-1-hydroxy-9-(hydroxymethyl)-9,20-dimethyl-16-[(2R)-1-[(2Z)-4-methyl-5-oxofuran-2-ylidene]propan-2-yl]-4,8,15,17-tetraoxahexacyclo[11.9.0.0^{3,7}.0^{3,10}.0^{14,21}.0^{16,20}]docosane-5,18-dione

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1(O[C@]2([H])C([H])([H])C(=O)O[C@@]22C([H])([H])[C@@]3(O[H])C([H])([H])[C@@]4([H])[C@]([H])(O[C@@]5(OC(=O)C([H])([H])[C@]45C([H])([H])[H])[C@@]([H])(C(\[H])=C4/OC(=O)C(=C4[H])C([H])([H])[H])C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]12[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C29H36O10/c1-14-7-16(35-24(14)33)8-15(2)29-25(3,11-22(32)38-29)18-10-27(34)12-28-19(6-5-17(27)23(18)39-29)26(4,13-30)36-20(28)9-21(31)37-28/h7-8,15,17-20,23,30,34H,5-6,9-13H2,1-4H3/b16-8-/t15-,17-,18+,19+,20-,23-,25-,26+,27+,28-,29+/m1/s1

InChI Key

AHQDFOOWIZGTOV-GFJSZWIKSA-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 lancifolia	JEOL database	Luo, X., et al, Org. Lett. 14, 1286 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Furofuran
Ketal
2-furanone
Gamma butyrolactone
Monosaccharide
Cyclic alcohol
Dihydrofuran
Enol ester
Tertiary alcohol
Tetrahydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Lactone
Carboxylic acid ester
Oxacycle
Ether
Dialkyl ether
Organoheterocyclic compound
Acetal
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
Primary alcohol
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.78	ALOGPS
logP	1.33	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	14.06	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	137.82 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	134.55 m³·mol⁻¹	ChemAxon
Polarizability	56.21 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101573170

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang H, Zhang X, Tang P: Total syntheses of schilancidilactones A and B, schilancitrilactone A, and 20-epi-schilancitrilactone A via late-stage nickel-catalyzed cross coupling. Chem Sci. 2017 Oct 1;8(10):7246-7250. doi: 10.1039/c7sc03293e. Epub 2017 Aug 30. [PubMed:29081957 ]
Luo, X., et al. (2012). Luo, X., et al, Org. Lett. 14, 1286 (2012). Org. Lett..

Showing NP-Card for schilancitrilactone A (NP0041444)

MOL for NP0041444 (schilancitrilactone A)

3D MOL for NP0041444 (schilancitrilactone A)

3D SDF for NP0041444 (schilancitrilactone A)

3D-SDF for NP0041444 (schilancitrilactone A)

PDB for NP0041444 (schilancitrilactone A)

3D PDB for NP0041444 (schilancitrilactone A)

SMILES for NP0041444 (schilancitrilactone A)

INCHI for NP0041444 (schilancitrilactone A)

Structure for NP0041444 (schilancitrilactone A)

3D Structure for NP0041444 (schilancitrilactone A)